mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-05 17:38:52 -06:00
Updated examples to include basic, filtered, and Pitzer fit methods.
This commit is contained in:
titusquah
48
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48
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21
data/csvs/labeled_zeroes_removed_ce.csv
Normal file
21
data/csvs/labeled_zeroes_removed_ce.csv
Normal file
@@ -0,0 +1,21 @@
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label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Ce[M],Xaq Ce,D Ce
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Li (1987) Ce,0.01,0.01,1,1,0.05080080000000001,0.0305,0.6656
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Li (1987) Ce,0.01,0.01,1,1,0.09999878,0.0763,0.3106
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||||
Li (1987) Ce,0.01,0.01,1,1,0.15009456,0.1232,0.2183
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||||
Li (1987) Ce,0.01,0.01,1,1,0.20000679999999998,0.1708,0.171
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Li (1987) Ce,0.01,0.01,1,1,0.30001216,0.2672,0.1228
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||||
Li (1987) Ce,0.03,0.03,1,1,0.0499975,0.035,0.4285
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||||
Li (1987) Ce,0.03,0.03,1,1,0.10000115,0.0785,0.2739
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||||
Li (1987) Ce,0.03,0.03,1,1,0.1500032,0.128,0.1719
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||||
Li (1987) Ce,0.03,0.03,1,1,0.20000832,0.1752,0.1416
|
||||
Li (1987) Ce,0.03,0.03,1,1,0.29999816,0.2728,0.0997
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||||
Li (1987) Ce,0.05,0.05,1,1,0.05010115,0.0355,0.4113
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||||
Li (1987) Ce,0.05,0.05,1,1,0.10000382,0.0826,0.2107
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||||
Li (1987) Ce,0.05,0.05,1,1,0.1499967,0.1305,0.1494
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||||
Li (1987) Ce,0.05,0.05,1,1,0.20000079999999998,0.17800000000000002,0.1236
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||||
Li (1987) Ce,0.07,0.07,1,1,0.05,0.04,0.25
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||||
Li (1987) Ce,0.07,0.07,1,1,0.10029675,0.0865,0.1595
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||||
Li (1987) Ce,0.07,0.07,1,1,0.15000153,0.1351,0.1103
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||||
Li (1987) Ce,0.07,0.07,1,1,0.20054418,0.1838,0.0911
|
||||
Li (1987) Ce,0.07,0.07,1,1,0.29999441,0.2753,0.0897
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||||
Li (1987) Ce,0.07,0.07,1,1,0.29998992,0.2811,0.0672
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||||
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21
data/csvs/labeled_zeroes_removed_dy.csv
Normal file
21
data/csvs/labeled_zeroes_removed_dy.csv
Normal file
@@ -0,0 +1,21 @@
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||||
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Dy[M],Xaq Dy,D Dy
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||||
Li (1987) Dy,0.1,0.1,1,1,0.10000029,0.0221,3.5249
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||||
Li (1987) Dy,0.1,0.1,1,1,0.15000025,0.0575,1.6087
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||||
Li (1987) Dy,0.1,0.1,1,1,0.19999582,0.1037,0.9286
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||||
Li (1987) Dy,0.1,0.1,1,1,0.25000596,0.1494,0.6734
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||||
Li (1987) Dy,0.1,0.1,1,1,0.30000931,0.1997,0.5023
|
||||
Li (1987) Dy,0.3,0.3,1,1,0.050000199999999995,0.0106,3.717
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||||
Li (1987) Dy,0.3,0.3,1,1,0.09999641,0.0409,1.4449
|
||||
Li (1987) Dy,0.3,0.3,1,1,0.14999806,0.0802,0.8703
|
||||
Li (1987) Dy,0.3,0.3,1,1,0.19999448,0.1252,0.5974
|
||||
Li (1987) Dy,0.3,0.3,1,1,0.29999394,0.2206,0.3599
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||||
Li (1987) Dy,0.5,0.5,1,1,0.04999904,0.0221,1.2624
|
||||
Li (1987) Dy,0.5,0.5,1,1,0.09999996,0.0573,0.7452
|
||||
Li (1987) Dy,0.5,0.5,1,1,0.15000096,0.0984,0.5244
|
||||
Li (1987) Dy,0.5,0.5,1,1,0.19999616,0.1414,0.4144
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Li (1987) Dy,0.5,0.5,1,1,0.30001016,0.2369,0.2664
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Li (1987) Dy,0.7,0.7,1,1,0.04799855,0.0313,0.5335
|
||||
Li (1987) Dy,0.7,0.7,1,1,0.1000035,0.071,0.4085
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||||
Li (1987) Dy,0.7,0.7,1,1,0.15000453,0.1131,0.3263
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Li (1987) Dy,0.7,0.7,1,1,0.19980428,0.1586,0.2598
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||||
Li (1987) Dy,0.7,0.7,1,1,0.30000123,0.2517,0.1919
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21
data/csvs/labeled_zeroes_removed_la.csv
Normal file
21
data/csvs/labeled_zeroes_removed_la.csv
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@@ -0,0 +1,21 @@
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||||
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed La[M],Xaq La,D La
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||||
Li (1987) La,0.0001,0.0001,1,1,0.04999962,0.0363,0.3774
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||||
Li (1987) La,0.0001,0.0001,1,1,0.09999712,0.0844,0.1848
|
||||
Li (1987) La,0.0001,0.0001,1,1,0.1499944,0.1345,0.1152
|
||||
Li (1987) La,0.0001,0.0001,1,1,0.19999665,0.1835,0.0899
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||||
Li (1987) La,0.0001,0.0001,1,1,0.24999486,0.2329,0.0734
|
||||
Li (1987) La,0.0001,0.0001,1,1,0.29998637,0.2833,0.0589
|
||||
Li (1987) La,0.01,0.01,1,1,0.0499991,0.0395,0.2658
|
||||
Li (1987) La,0.01,0.01,1,1,0.10000231,0.0881,0.1351
|
||||
Li (1987) La,0.01,0.01,1,1,0.15000091,0.1367,0.0973
|
||||
Li (1987) La,0.01,0.01,1,1,0.20009536,0.1856,0.0781
|
||||
Li (1987) La,0.01,0.01,1,1,0.40540686,0.3846,0.0541
|
||||
Li (1987) La,0.03,0.03,1,1,0.09999756,0.0897,0.1148
|
||||
Li (1987) La,0.03,0.03,1,1,0.15000544,0.1391,0.0784
|
||||
Li (1987) La,0.03,0.03,1,1,0.19999343,0.1883,0.0621
|
||||
Li (1987) La,0.03,0.03,1,1,0.29999853,0.2881,0.0413
|
||||
Li (1987) La,0.04,0.04,1,1,0.05030076,0.0444,0.1329
|
||||
Li (1987) La,0.04,0.04,1,1,0.09999639,0.0919,0.0881
|
||||
Li (1987) La,0.04,0.04,1,1,0.15000408,0.1413,0.0616
|
||||
Li (1987) La,0.04,0.04,1,1,0.20049903,0.1917,0.0459
|
||||
Li (1987) La,0.04,0.04,1,1,0.29948604,0.2883,0.0388
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||||
|
51
data/csvs/labeled_zeroes_removed_nd.csv
Normal file
51
data/csvs/labeled_zeroes_removed_nd.csv
Normal file
@@ -0,0 +1,51 @@
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||||
label,Feed H+[M],Feed H+[M],PC88A[M],PC88A[M],Feed Nd[M],Xaq Nd,D Nd
|
||||
Lyon (2016) Nd,0.01,0.01,1,1,0.08666112,0.05352756,0.619
|
||||
Lyon (2016) Nd,0.05,0.05,1,1,0.08666112,0.060900295,0.423
|
||||
Lyon (2016) Nd,0.1,0.1,1,1,0.08666112,0.067916239,0.276
|
||||
Lyon (2016) Nd,0.3,0.3,1,1,0.08666112,0.084878668,0.021
|
||||
Lyon (2016) Nd,0.01,0.01,1,1,0.042983916,0.015124531,1.842
|
||||
Lyon (2016) Nd,0.05,0.05,1,1,0.042983916,0.020410216,1.106
|
||||
Lyon (2016) Nd,0.1,0.1,1,1,0.042983916,0.026354332,0.631
|
||||
Lyon (2016) Nd,0.3,0.3,1,1,0.042983916,0.039290599,0.094
|
||||
Lyon (2016) Nd,0.01,0.01,1,1,0.005546312,3.16E-05,174.668
|
||||
Lyon (2016) Nd,0.05,0.05,1,1,0.005546312,0.000451912,11.273
|
||||
Lyon (2016) Nd,0.1,0.1,1,1,0.005546312,0.001558828,2.558
|
||||
Lyon (2016) Nd,0.3,0.3,1,1,0.005546312,0.005400498,0.027
|
||||
Lee (2005) Nd,0.251,0.25,1,1,0.1,0.087622932,0.141253754
|
||||
Lee (2005) Nd,0.251,0.25,1.5,1.5,0.1,0.07955199,0.257039578
|
||||
Lee (2005) Nd,0.251,0.25,2,2,0.1,0.074253556,0.34673685
|
||||
Lee (2005) Nd,0.251,0.25,2.5,2.5,0.1,0.071525275,0.398107171
|
||||
Lee (2005) Nd,0.251,0.25,3,3,0.1,0.066613942,0.501187234
|
||||
Lee (2005) Nd,0.134,0.13,1,1,0.1,0.075124079,0.331131121
|
||||
Lee (2005) Nd,0.0835,0.08,1,1,0.1,0.065582051,0.52480746
|
||||
Lee (2005) Nd,0.0285,0.03,1,1,0.1,0.059662917,0.676082975
|
||||
Lee (2005) Nd,0.262,0.26,2,2,0.1,0.079923999,0.251188643
|
||||
Lee (2005) Nd,0.134,0.13,2,2,0.1,0.061313682,0.630957344
|
||||
Lee (2005) Nd,0.0835,0.08,2,2,0.1,0.051151089,0.954992586
|
||||
Lee (2005) Nd,0.0285,0.03,2,2,0.1,0.044837645,1.230268771
|
||||
Lee (2005) Nd,0.0114,0.01,2,2,0.1,0.041450132,1.412537545
|
||||
Lee (2005) Nd,0.262,0.26,3,3,0.1,0.074253556,0.34673685
|
||||
Lee (2005) Nd,0.134,0.13,3,3,0.1,0.048273748,1.071519305
|
||||
Lee (2005) Nd,0.0835,0.08,3,3,0.1,0.040337083,1.479108388
|
||||
Lee (2005) Nd,0.0285,0.03,3,3,0.1,0.033900091,1.9498446
|
||||
Lee (2005) Nd,0.0114,0.01,3,3,0.1,0.030387123,2.290867653
|
||||
Li (1987) Nd,0.01,0.01,1,1,0.05000119,0.0239,1.0921
|
||||
Li (1987) Nd,0.01,0.01,1,1,0.09999803,0.0683,0.4641
|
||||
Li (1987) Nd,0.01,0.01,1,1,0.1500057,0.117,0.2821
|
||||
Li (1987) Nd,0.01,0.01,1,1,0.200004,0.168,0.1905
|
||||
Li (1987) Nd,0.01,0.01,1,1,0.30001149,0.2637,0.1377
|
||||
Li (1987) Nd,0.05,0.05,1,1,0.03453582,0.0201,0.7182
|
||||
Li (1987) Nd,0.05,0.05,1,1,0.09996185,0.0757,0.3205
|
||||
Li (1987) Nd,0.05,0.05,1,1,0.19999308,0.1722,0.1614
|
||||
Li (1987) Nd,0.1,0.1,1,1,0.04999817,0.0389,0.2853
|
||||
Li (1987) Nd,0.1,0.1,1,1,0.1499974,0.133,0.1278
|
||||
Li (1987) Nd,0.1,0.1,1,1,0.19999876,0.1807,0.1068
|
||||
Li (1987) Nd,0.1,0.1,1,1,0.2500032,0.232,0.0776
|
||||
Li (1987) Nd,0.1,0.1,1,1,0.30001216,0.2807,0.0688
|
||||
Li (1987) Nd,0.3,0.3,1,1,0.01996974,0.0189,0.0566
|
||||
Li (1987) Nd,0.3,0.3,1,1,0.04997968,0.0478,0.0456
|
||||
Li (1987) Nd,0.3,0.3,1,1,0.15000144,0.1464,0.0246
|
||||
Li (1987) Nd,0.3,0.3,1,1,0.29998765,0.2957,0.0145
|
||||
Li (1987) Nd,0.5,0.5,1,1,0.04999786,0.0482,0.0373
|
||||
Li (1987) Nd,0.5,0.5,1,1,0.10000096,0.0976,0.0246
|
||||
Li (1987) Nd,0.5,0.5,1,1,0.20000784,0.1968,0.0163
|
||||
|
33
data/csvs/labeled_zeroes_removed_pr.csv
Normal file
33
data/csvs/labeled_zeroes_removed_pr.csv
Normal file
@@ -0,0 +1,33 @@
|
||||
label,Feed H+[M],Feed H+[M],PC88A[M],PC88A[M],Feed Pr[M],Xaq Pr,D Pr
|
||||
Lyon (2016) Pr,0.03,0.03,1,1,0.09296866,0.06556323,0.418
|
||||
Lyon (2016) Pr,0.05,0.05,1,1,0.09296866,0.066835844,0.391
|
||||
Lyon (2016) Pr,0.1,0.1,1,1,0.09296866,0.080076365,0.161
|
||||
Lyon (2016) Pr,0.3,0.3,1,1,0.09296866,0.091957131,0.011
|
||||
Lyon (2016) Pr,0.03,0.03,1,1,0.047548856,0.02373882,1.003
|
||||
Lyon (2016) Pr,0.05,0.05,1,1,0.047548856,0.025646632,0.854
|
||||
Lyon (2016) Pr,0.1,0.1,1,1,0.047548856,0.034988121,0.359
|
||||
Lyon (2016) Pr,0.3,0.3,1,1,0.047548856,0.045371046,0.048
|
||||
Lyon (2016) Pr,0.01,0.01,1,1,0.00638716,5.54E-05,114.332
|
||||
Lyon (2016) Pr,0.05,0.05,1,1,0.00638716,0.000669233,8.544
|
||||
Lyon (2016) Pr,0.1,0.1,1,1,0.00638716,0.002264147,1.821
|
||||
Lyon (2016) Pr,0.3,0.3,1,1,0.00638716,0.006323921,0.01
|
||||
Li (1987) Pr,0.01,0.01,1,1,0.04999995,0.0259,0.9305
|
||||
Li (1987) Pr,0.01,0.01,1,1,0.09999925,0.0725,0.3793
|
||||
Li (1987) Pr,0.01,0.01,1,1,0.20000715,0.1673,0.1955
|
||||
Li (1987) Pr,0.01,0.01,1,1,0.29999192,0.2648,0.1329
|
||||
Li (1987) Pr,0.03,0.03,1,1,0.05000109,0.0307,0.6287
|
||||
Li (1987) Pr,0.03,0.03,1,1,0.10009624,0.0776,0.2899
|
||||
Li (1987) Pr,0.03,0.03,1,1,0.20000456,0.1736,0.1521
|
||||
Li (1987) Pr,0.03,0.03,1,1,0.2999997,0.273,0.0989
|
||||
Li (1987) Pr,0.05,0.05,1,1,0.05002915,0.0349,0.4335
|
||||
Li (1987) Pr,0.05,0.05,1,1,0.09997622,0.0809,0.2358
|
||||
Li (1987) Pr,0.05,0.05,1,1,0.14999553,0.1299,0.1547
|
||||
Li (1987) Pr,0.05,0.05,1,1,0.25001088,0.2272,0.1004
|
||||
Li (1987) Pr,0.07,0.07,1,1,0.04999995,0.0385,0.2987
|
||||
Li (1987) Pr,0.07,0.07,1,1,0.09999936,0.0864,0.1574
|
||||
Li (1987) Pr,0.07,0.07,1,1,0.14998624,0.1343,0.1168
|
||||
Li (1987) Pr,0.07,0.07,1,1,0.24999474,0.2334,0.0711
|
||||
Li (1987) Pr,0.1,0.1,1,1,0.0499992,0.0415,0.2048
|
||||
Li (1987) Pr,0.1,0.1,1,1,0.10000199,0.0901,0.1099
|
||||
Li (1987) Pr,0.1,0.1,1,1,0.1999998,0.189,0.0582
|
||||
Li (1987) Pr,0.1,0.1,1,1,0.30000544,0.2888,0.0388
|
||||
|
21
data/csvs/labeled_zeroes_removed_sm.csv
Normal file
21
data/csvs/labeled_zeroes_removed_sm.csv
Normal file
@@ -0,0 +1,21 @@
|
||||
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Sm[M],Xaq Sm,D Sm
|
||||
Li (1987) Sm,0.01,0.01,1,1,0.050050300000000006,0.0115,3.3522
|
||||
Li (1987) Sm,0.01,0.01,1,1,0.09997919999999999,0.048,1.0829
|
||||
Li (1987) Sm,0.01,0.01,1,1,0.1500016,0.0944,0.589
|
||||
Li (1987) Sm,0.01,0.01,1,1,0.24999968,0.1864,0.3412
|
||||
Li (1987) Sm,0.01,0.01,1,1,0.30000263,0.2371,0.2653
|
||||
Li (1987) Sm,0.05,0.05,1,1,0.05032248,0.0156,2.2258
|
||||
Li (1987) Sm,0.05,0.05,1,1,0.10000216,0.0556,0.7986
|
||||
Li (1987) Sm,0.05,0.05,1,1,0.15000255,0.1035,0.4493
|
||||
Li (1987) Sm,0.05,0.05,1,1,0.30392343,0.1997,0.5219
|
||||
Li (1987) Sm,0.05,0.05,1,1,0.30000411,0.2471,0.2141
|
||||
Li (1987) Sm,0.1,0.1,1,1,0.04999989,0.0219,1.2831
|
||||
Li (1987) Sm,0.1,0.1,1,1,0.09999773,0.0623,0.6051
|
||||
Li (1987) Sm,0.1,0.1,1,1,0.15000375,0.1105,0.3575
|
||||
Li (1987) Sm,0.1,0.1,1,1,0.2500038,0.2073,0.20600000000000002
|
||||
Li (1987) Sm,0.1,0.1,1,1,0.30061536,0.2572,0.1688
|
||||
Li (1987) Sm,0.3,0.3,1,1,0.0502452,0.0408,0.2315
|
||||
Li (1987) Sm,0.3,0.3,1,1,0.09999592,0.0842,0.1876
|
||||
Li (1987) Sm,0.3,0.3,1,1,0.14999496,0.1334,0.1244
|
||||
Li (1987) Sm,0.3,0.3,1,1,0.1999935,0.1814,0.1025
|
||||
Li (1987) Sm,0.3,0.3,1,1,0.30001088,0.2782,0.0784
|
||||
|
21
data/csvs/labeled_zeroes_removed_y.csv
Normal file
21
data/csvs/labeled_zeroes_removed_y.csv
Normal file
@@ -0,0 +1,21 @@
|
||||
label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Y[M],Xaq Y,D Y
|
||||
Li (1987) Y,0.1,0.1,1,1,0.1500005,0.047,2.1915
|
||||
Li (1987) Y,0.1,0.1,1,1,0.19999809,0.0857,1.3337
|
||||
Li (1987) Y,0.1,0.1,1,1,0.2999996,0.1772,0.693
|
||||
Li (1987) Y,0.5,0.5,1,1,0.05,0.016,2.125
|
||||
Li (1987) Y,0.5,0.5,1,1,0.10000039999999999,0.0445,1.2472
|
||||
Li (1987) Y,0.5,0.5,1,1,0.15000048,0.0828,0.8116
|
||||
Li (1987) Y,0.5,0.5,1,1,0.19999436,0.1214,0.6474
|
||||
Li (1987) Y,0.5,0.5,1,1,0.29999366,0.2083,0.4402
|
||||
Li (1987) Y,1.0,1.0,1,1,0.04999995,0.0333,0.5015
|
||||
Li (1987) Y,1.0,1.0,1,1,0.09999846,0.0694,0.4409
|
||||
Li (1987) Y,1.0,1.0,1,1,0.15000104,0.1108,0.3538
|
||||
Li (1987) Y,1.0,1.0,1,1,0.19999756,0.1526,0.3106
|
||||
Li (1987) Y,1.0,1.0,1,1,0.29999472,0.2416,0.2417
|
||||
Li (1987) Y,1.0,1.0,1,1,0.25000384,0.1984,0.2601
|
||||
Li (1987) Y,1.5,1.5,1,1,0.050001300000000005,0.0405,0.2346
|
||||
Li (1987) Y,1.5,1.5,1,1,0.09999854,0.0838,0.1933
|
||||
Li (1987) Y,1.5,1.5,1,1,0.19999977,0.1753,0.1409
|
||||
Li (1987) Y,2.0,2.0,1,1,0.09999804,0.0908,0.1013
|
||||
Li (1987) Y,2.0,2.0,1,1,0.19992651,0.1851,0.0801
|
||||
Li (1987) Y,2.0,2.0,1,1,0.30001335,0.2821,0.0635
|
||||
|
@@ -33,7 +33,7 @@
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 8:33 6-16-2020">-130251.85800000011</h0>
|
||||
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -50,7 +50,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 8:33 6-16-2020">-1190252.4083322566</h0>
|
||||
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
|
||||
338
data/xmls/PC88A_HCL_Ce_w_pitzer.xml
Normal file
338
data/xmls/PC88A_HCL_Ce_w_pitzer.xml
Normal file
@@ -0,0 +1,338 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Ce dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Ce(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Ce+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||
<beta0 updated="Updated at 16:15 7-31-2020"> 0.6005, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:15 7-31-2020"> 4.91, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:15 7-31-2020"> -0.026189999999999998, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Ce C Fe Si N Na Cl Ca P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na:1 </atomArray>
|
||||
<charge> 1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
481
data/xmls/PC88A_HCL_Dy.xml
Normal file
481
data/xmls/PC88A_HCL_Dy.xml
Normal file
@@ -0,0 +1,481 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Dy(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Dy+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
495
data/xmls/PC88A_HCL_Dy_w_pitzer.xml
Normal file
495
data/xmls/PC88A_HCL_Dy_w_pitzer.xml
Normal file
@@ -0,0 +1,495 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Dy(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:18 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:18 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Dy+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||
<beta0 updated="Updated at 16:18 7-31-2020"> 0.6129, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:18 7-31-2020"> 5.359, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:18 7-31-2020"> -0.0197, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
324
data/xmls/PC88A_HCL_La.xml
Normal file
324
data/xmls/PC88A_HCL_La.xml
Normal file
@@ -0,0 +1,324 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P La dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane La(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- La+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H La C Fe Si N Na Cl Ca P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na:1 </atomArray>
|
||||
<charge> 1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
339
data/xmls/PC88A_HCL_La_w_pitzer.xml
Normal file
339
data/xmls/PC88A_HCL_La_w_pitzer.xml
Normal file
@@ -0,0 +1,339 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P La dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane La(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:16 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:16 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- La+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||
<beta0 updated="Updated at 16:16 7-31-2020"> 0.593, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:16 7-31-2020"> 5.277, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:16 7-31-2020"> -0.02434, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H La C Fe Si N Na Cl Ca P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na:1 </atomArray>
|
||||
<charge> 1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@@ -33,7 +33,7 @@
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 10:52 6-16-2020">-852842.5769865816</h0>
|
||||
<h0 units="J/mol" updated="Updated at 15:8 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -50,7 +50,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 10:52 6-16-2020">-3358931.9094941025</h0>
|
||||
<h0 units="J/mol" updated="Updated at 15:8 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -135,7 +135,8 @@
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
|
||||
606
data/xmls/PC88A_HCL_NdPrCeLaDySmY.xml
Normal file
606
data/xmls/PC88A_HCL_NdPrCeLaDySmY.xml
Normal file
@@ -0,0 +1,606 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-1059541.4005512903</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3978649.6160132056</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3985038.4367615725</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Ce(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3978119.7710579354</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="La(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3977135.4681356866</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Dy(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3985847.427512692</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Y(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-4001903.249479101</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Sm(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3976184.3569597593</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.9642 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume>0.9642</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@@ -33,7 +33,7 @@
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-1377917.5269485628</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-1376877.1544988335</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -50,7 +50,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929625.060282971</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4926549.797810851</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -67,7 +67,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4941397.084772181</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4935519.640701385</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -85,7 +85,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4932551.489263242</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4928317.781440989</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -103,7 +103,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935194.142426379</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4927428.65973482</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -120,7 +120,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935179.480883835</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4935155.356789877</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -138,7 +138,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4947210.070800013</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4944228.17930387</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -157,7 +157,7 @@
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929116.779371853</h0>
|
||||
<h0 units="J/mol" updated="Updated at 16:32 7-31-2020">-4925606.187988869</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
@@ -245,10 +245,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 0.058791077174068576, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 0.5448320238819658, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.5879108393945309, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 5.4483234694357385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
@@ -261,10 +261,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 1.0825315776813356, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 6.211262701179254, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.7459775851223264, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 7.68392131299453, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
@@ -277,10 +277,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 0.5930048961782302, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 5.2771447352927785, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.5929999713109059, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
@@ -293,10 +293,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 0.5532852863195881, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 9.206787175138805, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.612950248542597, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 5.3599329374557385, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
@@ -309,10 +309,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 0.6005020116531858, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 4.91004437191519, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.6005000182766684, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 4.910000193972841, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
@@ -325,10 +325,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 0.8866269789489127, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 9.867663759220948, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
@@ -341,10 +341,10 @@
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||
<beta0 updated="Updated at 19:20 7-29-2020"> 0.5978087860273482, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 19:20 7-29-2020"> 5.279188095059934, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta0 updated="Updated at 16:32 7-31-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:32 7-31-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 16:32 7-31-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
|
||||
341
data/xmls/PC88A_HCL_Nd_w_pitzer.xml
Normal file
341
data/xmls/PC88A_HCL_Nd_w_pitzer.xml
Normal file
@@ -0,0 +1,341 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Nd(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:13 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:13 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Nd+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||
<beta0 updated="Updated at 16:13 7-31-2020"> 0.5877, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:13 7-31-2020"> 5.206, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:13 7-31-2020"> -0.01969, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Nd C Fe Si N Na Cl Ca P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na:1 </atomArray>
|
||||
<charge> 1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
325
data/xmls/PC88A_HCL_Pr.xml
Normal file
325
data/xmls/PC88A_HCL_Pr.xml
Normal file
@@ -0,0 +1,325 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Pr dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Pr(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:9 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:9 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Pr+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Pr C Fe Si N Na Cl Ca P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na:1 </atomArray>
|
||||
<charge> 1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
341
data/xmls/PC88A_HCL_Pr_w_pitzer.xml
Normal file
341
data/xmls/PC88A_HCL_Pr_w_pitzer.xml
Normal file
@@ -0,0 +1,341 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Pr dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Pr(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Pr+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||
<beta0 updated="Updated at 16:15 7-31-2020"> 0.5879, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:15 7-31-2020"> 5.4479999999999995, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:15 7-31-2020"> -0.020669999999999997, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Pr C Fe Si N Na Cl Ca P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na:1 </atomArray>
|
||||
<charge> 1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
483
data/xmls/PC88A_HCL_Sm.xml
Normal file
483
data/xmls/PC88A_HCL_Sm.xml
Normal file
@@ -0,0 +1,483 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Sm(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Sm(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.9642 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Sm+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
498
data/xmls/PC88A_HCL_Sm_w_pitzer.xml
Normal file
498
data/xmls/PC88A_HCL_Sm_w_pitzer.xml
Normal file
@@ -0,0 +1,498 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Sm(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:19 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Sm(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:19 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.9642 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Sm+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||
<beta0 updated="Updated at 16:19 7-31-2020"> 0.5978, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:19 7-31-2020"> 5.279, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:19 7-31-2020"> -0.01992, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
481
data/xmls/PC88A_HCL_Y.xml
Normal file
481
data/xmls/PC88A_HCL_Y.xml
Normal file
@@ -0,0 +1,481 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Y(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:12 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Y(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:12 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Y+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
496
data/xmls/PC88A_HCL_Y_w_pitzer.xml
Normal file
496
data/xmls/PC88A_HCL_Y_w_pitzer.xml
Normal file
@@ -0,0 +1,496 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Y(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:22 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Y(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:22 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Y+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||
Thermodynamics, v. 19, p. 863-890.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||
<beta0 updated="Updated at 16:22 7-31-2020"> 0.6248, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:22 7-31-2020"> 5.66, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:22 7-31-2020"> -0.01563, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
|
||||
<kinetics model="none">
|
||||
</kinetics>
|
||||
</phase>
|
||||
|
||||
<speciesData id="species_waterSolution">
|
||||
|
||||
<species name="H2O(L)">
|
||||
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<standardState model="waterPDSS">
|
||||
|
||||
<molarVolume> 0.018068 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="OH-">
|
||||
<speciesChemFormula> OH- </speciesChemFormula>
|
||||
<atomArray> O:1 H:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||
<a2 units="cal/gmol"> 7.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Cl-">
|
||||
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||
<atomArray> Cl:1 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||
<a2 units="cal/mol"> 480.1 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||
<a4 units="cal-K/mol"> -28470 </a4>
|
||||
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||
<c2 units="cal-K/mol"> -57140 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
<species name="H+">
|
||||
<speciesChemFormula> H+ </speciesChemFormula>
|
||||
<atomArray> H:1 </atomArray>
|
||||
<charge> +1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/mol/bar"> 0 </a1>
|
||||
<a2 units="cal/mol"> 0 </a2>
|
||||
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||
<a4 units="cal-K/mol"> 0 </a4>
|
||||
<c1 units="cal/mol/K"> 0 </c1>
|
||||
<c2 units="cal-K/mol"> 0 </c2>
|
||||
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||
</standardState>
|
||||
<source> ref:G9 </source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd+++">
|
||||
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||
<atomArray> Nd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd:1 </atomArray>
|
||||
<charge> +3 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
477
docs/Examples/2_basic_fit_method.ipynb
Normal file
477
docs/Examples/2_basic_fit_method.ipynb
Normal file
File diff suppressed because one or more lines are too long
594
docs/Examples/3_filtered_fit_method.ipynb
Normal file
594
docs/Examples/3_filtered_fit_method.ipynb
Normal file
File diff suppressed because one or more lines are too long
441
docs/Examples/4_Pitzer_fit_method.ipynb
Normal file
441
docs/Examples/4_Pitzer_fit_method.ipynb
Normal file
File diff suppressed because one or more lines are too long
Reference in New Issue
Block a user