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Changed iterative fit to only fit to multicomponent data.
This commit is contained in:
titusquah
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docs/Examples/outputs/best_obj.png
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docs/Examples/outputs/beta1.png
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docs/Examples/outputs/intercept.png
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docs/Examples/outputs/iterative_fitter_output4.csv
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docs/Examples/outputs/iterative_fitter_output4.csv
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@@ -0,0 +1,13 @@
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,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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||||
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|
||||
|
10
docs/Examples/outputs/iterative_fitter_w_mse_output.csv
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10
docs/Examples/outputs/iterative_fitter_w_mse_output.csv
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@@ -0,0 +1,10 @@
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||||
,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||
0,0,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20,1e+20
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||||
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|
||||
2,2,5.235683016217101e-06,5.0826146693579895e-05,-1376882.0784583509,-793959.2365328791,1.213718406400912,7.748153622541222,-805061.9201482645,0.05879109126451901,0.5448322298014207,-789740.8658638337,0.2035235053232368,21.120426174002823,-797993.3842652582,1.0223168335791357,0.5296306654103653,-801345.4872245657,0.7646372240575223,7.849276225207628,-794023.0863911208,0.6989083059080712,6.877881736471866,-814036.0292108656,0.8852797060008407,9.334636294454038
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
27
docs/Examples/outputs/multi_only_iterative_fitter_output.csv
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27
docs/Examples/outputs/multi_only_iterative_fitter_output.csv
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@@ -0,0 +1,27 @@
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,iter,best_obj,rel_diff,best_ext_h0,Nd_intercept,Nd_beta0,Nd_beta1,Pr_intercept,Pr_beta0,Pr_beta1,Ce_intercept,Ce_beta0,Ce_beta1,La_intercept,La_beta0,La_beta1,Dy_intercept,Dy_beta0,Dy_beta1,Sm_intercept,Sm_beta0,Sm_beta1,Y_intercept,Y_beta0,Y_beta1
|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
10,10,0.012928748169505148,0.8333232355853131,-1375557.2637008368,-798461.2222513977,0.35663172954569944,2.900465970474833,-806951.4949354676,0.41211840588454257,0.5446957279361009,-795969.4556880995,0.056793906518569214,11.277961619380736,-797714.8073241808,0.05842557708316379,13.092573662989777,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
11,11,0.007800190819962697,0.36349221067564863,-1375530.569913902,-798291.6222911178,0.35663172954569944,2.900465970474833,-806824.7532982712,0.41211840588454257,0.5446957279361009,-795638.7226937105,0.0567939201459683,11.27792734701911,-795125.0133593426,0.058611088348722154,17.75722543814867,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
12,12,0.00921314263132423,1.6582390417163946,-1375352.6611008795,-799018.4755125245,0.35663172954569944,2.900465970474833,-807547.1998794067,0.41211840588454257,0.5446957279361009,-789593.3324594139,0.057780238237745564,22.7526002647588,-790289.6353698338,0.05869157014173162,28.5282029237168,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
13,13,0.0164949043385192,0.5442127617504667,-1375330.196734157,-799860.8096262615,0.35663172954569944,2.900465970474833,-808560.5669803121,0.41211840588454257,0.5446957279361009,-784843.309147467,0.05766909907971607,32.27291103838875,-788888.7517598639,0.058542471191840494,31.701224910845188,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
14,14,0.010623495713475158,0.602757119120526,-1375351.9855972743,-799632.2232496517,0.35663172954569944,2.900465970474833,-808321.7283717714,0.41211840588454257,0.5446957279361009,-788451.2944893743,0.057453027762948625,26.992114973264634,-795921.9019280333,0.058276332684925714,18.490011381032488,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
15,15,0.020076787588486848,1.0484920101715856,-1375285.2763873788,-798333.4293311803,0.35663172954569944,2.900465970474833,-806908.9647236438,0.41211840588454257,0.5446957279361009,-799190.3142882502,0.05726405467005661,2.6992114973264636,-795227.311995532,0.05860570542646566,16.240039078247854,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
16,16,0.007946994350521493,0.0013058079059853106,-1375281.5761035422,-798434.7113981954,0.35663172954569944,2.900465970474833,-806825.5999826461,0.41211840588454257,0.5446957279361009,-799709.74809272,0.05726405662551625,2.6992166442291183,-795558.7828092766,0.05860569942350758,16.24014965075902,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
17,17,0.00786340427833731,0.06642675860532837,-1375281.5757328654,-798645.9616186575,0.35663172954569944,2.900465970474833,-807277.1206417971,0.41211840588454257,0.5446957279361009,-799564.0986061025,0.05726405599313575,2.6992201079308553,-795074.773177479,0.058327655804418455,17.215637464507253,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
18,18,0.007639301074559701,0.03358010063393503,-1375274.53927792,-798757.6626722564,0.35663172954569944,2.900465970474833,-807442.731414953,0.41211840588454257,0.5446957279361009,-799932.191263451,0.05726405599313575,2.6992201079308553,-795454.173437478,0.05797530586210222,16.76361227782182,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
19,19,0.007567810584575274,0.00032734971823157984,-1375274.5400305095,-798776.6132373732,0.35663172954569944,2.900465970474833,-807407.5175994666,0.41211840588454257,0.5446957279361009,-799839.5141766575,0.05726405599313575,2.6992201079308553,-795567.5444104999,0.05797527817732809,16.763631654115574,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
20,20,0.007559522636647893,0.0003284988853867459,-1375274.539920735,-798878.7031945293,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799918.231712956,0.05726405599313575,2.6992201079308553,-795552.3072518674,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
21,21,0.007557017666936972,0.00011741201128258779,-1375274.5398505423,-798875.2254308723,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
22,22,0.007557912174965889,4.953375811471988e-06,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
23,23,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
24,24,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
25,25,0.007557925434292841,0.0,-1375274.5395942358,-798879.1825600903,0.35663172954569944,2.900465970474833,-807474.2323978223,0.41211840588454257,0.5446957279361009,-799969.9761753903,0.05726405599313575,2.6992201079308553,-795590.7893224553,0.05797526981415537,16.763625801929546,-801427.2924061618,0.5534945060571388,9.205570263716002,-795364.198868676,0.5978087854283536,5.279188087719687,-813457.2158804197,0.8866130626375315,9.867928019371377
|
||||
|
BIN
docs/Examples/outputs/slope.png
Normal file
BIN
docs/Examples/outputs/slope.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 11 KiB |
@@ -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 18:30 7-26-2020">-1376882.0784583509</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-1377917.5269485628</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 18:30 7-26-2020">-4924298.0880370205</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929625.060282971</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 18:30 7-26-2020">-4935685.119723228</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4941397.084772181</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 18:30 7-26-2020">-4920369.042961768</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4932551.489263242</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 18:30 7-26-2020">-4928639.61964031</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935194.142426379</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 18:30 7-26-2020">-4931991.722599618</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4935179.480883835</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 18:30 7-26-2020">-4944682.264585918</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4947210.070800013</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 18:30 7-26-2020">-4924669.3217661735</h0>
|
||||
<h0 units="J/mol" updated="Updated at 19:20 7-29-2020">-4929116.779371853</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 18:30 7-26-2020"> 0.058791091500561485, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 0.5448322248125199, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -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 18:30 7-26-2020"> 1.213717095858249, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 7.7481294675488375, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -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 18:30 7-26-2020"> 1.0223168335791355, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 0.5296306654103653, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -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 18:30 7-26-2020"> 0.7646372240575223, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 7.849276225207628, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -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 18:30 7-26-2020"> 0.20352350320923904, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 21.120419048363047, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -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 18:30 7-26-2020"> 0.8852797060008407, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 9.334636294454038, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -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 18:30 7-26-2020"> 0.6989083059080712, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 18:30 7-26-2020"> 6.877881736471866, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<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>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 18:30 7-26-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Cphi updated="Updated at 19:20 7-29-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
|
||||
716
docs/Examples/outputs/temp1.xml
Normal file
716
docs/Examples/outputs/temp1.xml
Normal file
@@ -0,0 +1,716 @@
|
||||
<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 11:58 7-17-2020">-1376882.3191117246</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 11:58 7-17-2020">-4925566.309854757</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 11:58 7-17-2020">-4938249.845712334</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 11:58 7-17-2020">-4920387.823199008</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 11:58 7-17-2020">-4933548.865580005</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 11:58 7-17-2020">-4932560.171447597</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 11:58 7-17-2020">-4944840.781582316</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 11:58 7-17-2020">-4924696.189921901</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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 0.05879108748614492, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 0.5448324180244323, 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 10:47 7-17-2020"> -0.02066999867229882, 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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 1.2137222016802447, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 7.748226963005033, 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 10:47 7-17-2020"> -0.01963615126026457, 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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 1.022316535866388, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 0.5296311209773129, 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 10:47 7-17-2020"> -0.024339999997603376, 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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 0.7646397332938777, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 7.849320590516409, 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 10:47 7-17-2020"> -0.019699989216349984, 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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 0.2035235053232368, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 21.120426174002823, 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 10:47 7-17-2020"> -0.02618999999473301, 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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 0.8852802073165494, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 9.334653075341238, 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 10:47 7-17-2020"> -0.015467323909969704, 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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||
<beta0 updated="Updated at 11:58 7-17-2020"> 0.6989081585234721, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 11:58 7-17-2020"> 6.877882600430561, 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 10:47 7-17-2020"> -0.019920000110321332, 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>
|
||||
Reference in New Issue
Block a user