diff --git a/.idea/workspace.xml b/.idea/workspace.xml index 1edec14..5ba0cb0 100644 --- a/.idea/workspace.xml +++ b/.idea/workspace.xml @@ -2,7 +2,9 @@ - + + + @@ -35,7 +37,7 @@ - + - + @@ -199,7 +201,14 @@ @@ -217,7 +226,8 @@ - @@ -236,10 +246,10 @@ - + - + diff --git a/data/xmls/elementz.xml b/data/xmls/elementz.xml new file mode 100644 index 0000000..eb2a2c2 --- /dev/null +++ b/data/xmls/elementz.xml @@ -0,0 +1,942 @@ + + + + + + The standard entropy (1/2 H2gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and Chemical Reference + Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1 + + + + + + + The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1040. + + + + + + + There is no reference state thermodynamic data tabulated + for this element. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1361. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1493. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 361. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 177. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 550. + + + + + + + The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1621. + + + + + + + The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1745. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1099. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1695. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1637. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1529. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 59. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1881. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1817. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1859. + + + + + + + The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 811. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 175. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1465. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 703. + + + + + + + No reference state data for this element in the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1907. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1917. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 959. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1571. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1221. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 943. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1697. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1005. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1935. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1253. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 88. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 69. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 107 + + + + + + + The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 470. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1491. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1849. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1891. + + + + + + + No reference state data found for Y. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1943. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1675. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1577. + + + + + + + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 7-1, + p. 127. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 92. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 90. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 84. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 67. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 79. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 64. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 109. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 106. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 111. + + + + + + + The standard entropy (1/2 I2) was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1413. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1933. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 977. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 319. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 68. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 80. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 85. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 77. + + + + + + + There is no handbook standard state thermodynamic data for + this element. There are estimates for stability constants + of aqueous and solid species in Spahiu and Bruno (1995), + A Selected Thermodynamic Database for REE to be Used in + HLNW Performance Assessment Exercises. SKB Technical + Report 95-35. Stockholm, Sweden: Swedish Nuclear Fuel and + Waste Management Company. The compilation of Konings + et al. list an estimated standard entropy value for Pm + of 158.0 J/K/mol at 298.15 K but with a non-zero enthalpy of + formation which is not indicative of a reference state + form for this element. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 100. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 52. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 55. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 104. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 50. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 62. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 51. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 109. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 115. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 70. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1363. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1899. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1925. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 89. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 81. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1979), Thermodynamic Properties of + Minerals and Related Substances at 298.15 K + and 1 bar (10^5 Pascals) Pressure abd at Higher + Temperatures, USGS Bulletin 1452, p. 65. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 103. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 70. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1373. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1907. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1835. + + + + + + + The standard entropy was taken from Robie and + Hemingway (1995), Thermodynamic Properties of + Minerals and Related Substances, USGS Bulletin + 2131, p. 74. + + + + + + + No standard state thermodynamic data for this element. + + + + + + + No standard state thermodynamic data for this element. + + + + + + + The standard entropy was taken from the NIST-JANAF + Handbook (Chase 1998), Journal of Physical and + Chemical Reference Data, Monograph 9, p. 1857. + + + + + + + No standard state thermodynamic data for this element. + + + + + + + No standard state thermodynamic data for this element. + + + + + + + No standard state thermodynamic data for this element. + + + + + + + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1, + p. 145. + + + + + + + No standard state thermodynamic data for this element. + + + + + + + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1, + p. 45. + + + + + + + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 4-1, + p. 81. + + + + + + + The standard entropy was taken from the OECD-NEA + handbook (Guillaumont et al., 2003) "UPDATE ON THE + CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM, + PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 5-1, + p. 99. + + + + + + + The entropy is zero so as not to overcount. The 1/2 H2(g) entropy + is handled elsewhere. + + + + + + + + The entropy is zero so as to make the 'dummy' dodecane phase inert. + This phase is used in TBP equilibrium problems as an 'inert' diluent. + The atomicWt is that reported for dodecane. + + + + + + diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml new file mode 100644 index 0000000..cb9e012 --- /dev/null +++ b/data/xmls/twophase.xml @@ -0,0 +1,256 @@ + + + + + + + Cl O H C P Nd dummy + + + (HA)2(org) dodecane Nd(H(A)2)3(org) + + + 298.15 + 100000.0 + + (HA)2(org): 0.25 + + + + + + + + + + + + + + + + C:16 H:35 O:3 P:1 + + + 298.14999999999998 + -1302518.58 + 558.9824 + 0.0 + + + + 0.3214 + + + + + + C:48 H:102 O:9 P:3 Nd:1 + + + 298.14999999999998 + + -4848809.807683906 + 1117.965 + 0.0 + + + + 1.0073 + + + + + + + dummy:1 + + + + 298.14999999999998 + 0.0 + 0.0 + 0.0 + + + + 0.227113 + + + + + + + + + + H2O(L) H+ OH- Cl- Nd+++ + + + + 298.15 + 100000.0 + + Cl-: 1.0E-7 + H+: 1.0E-7 + + + + + + + + + + + + 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 + 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 + 0.0, 0.0, 0.0, 0.0, 0.0 + 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 + 2 + 12 + + 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. + + + + + + + H2O(L) + + O H Nd Cl P E + + + + + + + + + H:2 O:1 + + + + 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06, + 2.781789810E-09, -4.188654990E+04, -2.882801370E+02 + + + + + + 0.018068 + + + + + + OH- + O:1 H:1 + -1 + + + -37595 + -54977 + -2.56 + + + + 0.12527 + 7.38 + 1.8423 + -27821 + 4.15 + -103460 + 172460 + + + ref:G9 + + + + + + + Cl- + Cl:1 + -1 + + + -31379 + -39933 + 13.56 + + + + 0.4032 + 480.1 + 5.563 + -28470 + -4.4 + -57140 + 145600 + 17.79 + + ref:G9 + + + + H+ + H:1 + +1 + + + 0 + 0 + 0 + + + + 0 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + + ref:G9 + + + + + Nd+++ + Nd:1 + +3 + + + -160600 + -166500 + -49.5 + + + + -0.33707 + -1454.52 + 8.3211 + -21777 + 1.6236 + -118344 + 225500 + + + ref:G9 + + + + + + + + \ No newline at end of file diff --git a/reeps.py b/reeps.py index c0992e6..f28314c 100644 --- a/reeps.py +++ b/reeps.py @@ -7,6 +7,7 @@ from scipy.optimize import minimize import xml.etree.ElementTree as ET import seaborn as sns import matplotlib.pyplot as plt + sns.set() @@ -169,6 +170,7 @@ class REEPS: solvent_rho = self._aq_solvent_rho extractant_rho = self._extractant_rho diluant_rho = self._diluant_rho + re_name = self._rare_earth_ion_name mixed = ct.Mixture(phases_copy) aq_ind = None @@ -191,6 +193,9 @@ class REEPS: extractant_name) diluant_ind = phases_copy[org_ind].species_names.index(diluant_name) + re_ind = phases_copy[aq_ind].species_names.index(re_name) + re_charge = phases_copy[aq_ind].species(re_ind).charge + mix_aq = mixed.phase(aq_ind) mix_org = mixed.phase(org_ind) solvent_mw = mix_aq.molecular_weights[solvent_ind] # g/mol @@ -215,7 +220,7 @@ class REEPS: h_plus_moles = feed_vol * row[0] hydroxide_ions = 0 rare_earth_moles = feed_vol * row[6] - chlorine_moles = 3 * rare_earth_moles + h_plus_moles + chlorine_moles = re_charge * rare_earth_moles + h_plus_moles extractant_moles = feed_vol * row[3] extractant_vol = extractant_moles * extractant_mw / extractant_rho diluant_vol = feed_vol - extractant_vol diff --git a/tests/one_comp_settings.txt b/tests/one_comp_settings.txt new file mode 100644 index 0000000..4d2182a --- /dev/null +++ b/tests/one_comp_settings.txt @@ -0,0 +1 @@ +{"exp_csv_filename": "../data/csvs/exp_data.csv", "phases_xml_filename": "../data/xmls/twophase.xml", "x_guess": 0.96, "h_guess": -4856609000.0, "phase_names": ["HCl_electrolyte", "PC88A_liquid"], "aq_solvent_name": "H2O(L)", "extractant_name": "(HA)2(org)", "diluant_name": "dodecane", "complex_name": "Nd(H(A)2)3(org)", "rare_earth_ion_name": "Nd+++", "aq_solvent_rho": 1000.0, "extractant_rho": 960.0, "diluant_rho": 750.0} \ No newline at end of file diff --git a/tests/test_reeps.py b/tests/test_reeps.py index 3fc22b6..bc672f0 100644 --- a/tests/test_reeps.py +++ b/tests/test_reeps.py @@ -1,8 +1,9 @@ +import json import sys sys.path.append('../') from reeps import REEPS -import json + with open('one_comp_settings.txt') as file: testing_params = json.load(file)