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[Test] Add Debye-Huckel test using IAPWS water equation
Failing test cases documented in #1500
This commit is contained in:
Ray Speth
committed by
Ingmar Schoegl
Ingmar Schoegl
parent
d7fe516be0
commit
e2cdb1c607
@@ -180,6 +180,19 @@ debye-huckel-dilute:
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molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.05e-08, OH-: 1.3765e-06,
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NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06}}
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debye-huckel-dilute-IAPWS:
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setup:
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file: debye-huckel-all.yaml
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phase: debye-huckel-dilute-IAPWS
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rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
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known-failures:
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cv_eq_.+: cv not implemented
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activity_coeffs: "Activity coeffs are incorrect. See GitHub Issue #1311"
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cp_eq_.+: "cp with variable A_Debye is incorrect. See GitHub Issue #1500"
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dsdP_const_T_eq_minus_dV_dT_const_P.+:
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"Error with dilute limit with variable A_Debye. See GitHub Issue #1502"
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states: *debye-huckel-states
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debye-huckel-B-dot-ak:
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setup:
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file: debye-huckel-all.yaml
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@@ -187,6 +200,17 @@ debye-huckel-B-dot-ak:
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known-failures: *debye-huckel-failures
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states: *debye-huckel-states
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debye-huckel-B-dot-ak-IAPWS:
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setup:
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file: debye-huckel-all.yaml
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phase: debye-huckel-B-dot-ak-IAPWS
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rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
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known-failures: &debye-huckel-IAPWS-failures
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cv_eq_.+: cv not implemented
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activity_coeffs: "Activity coeffs are incorrect. See GitHub Issue #1311"
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cp_eq_.+: "cp with variable A_debye is incorrect. See GitHub Issue #1500"
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states: *debye-huckel-states
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debye-huckel-B-dot-a:
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setup:
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file: debye-huckel-all.yaml
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@@ -194,6 +218,14 @@ debye-huckel-B-dot-a:
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known-failures: *debye-huckel-failures
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states: *debye-huckel-states
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debye-huckel-B-dot-a-IAPWS:
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setup:
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file: debye-huckel-all.yaml
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phase: debye-huckel-B-dot-a-IAPWS
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rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
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known-failures: *debye-huckel-IAPWS-failures
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states: *debye-huckel-states
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debye-huckel-pitzer-beta_ij:
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setup:
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file: debye-huckel-all.yaml
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@@ -201,6 +233,14 @@ debye-huckel-pitzer-beta_ij:
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known-failures: *debye-huckel-failures
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states: *debye-huckel-states
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debye-huckel-pitzer-beta_ij-IAPWS:
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setup:
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file: debye-huckel-all.yaml
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phase: debye-huckel-pitzer-beta_ij-IAPWS
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rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
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known-failures: *debye-huckel-IAPWS-failures
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states: *debye-huckel-states
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debye-huckel-beta_ij:
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setup:
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file: debye-huckel-all.yaml
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@@ -208,6 +248,14 @@ debye-huckel-beta_ij:
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known-failures: *debye-huckel-failures
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states: *debye-huckel-states
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debye-huckel-beta_ij-IAPWS:
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setup:
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file: debye-huckel-all.yaml
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phase: debye-huckel-beta_ij-IAPWS
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rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
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known-failures: *debye-huckel-IAPWS-failures
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states: *debye-huckel-states
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margules:
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setup:
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file: LiKCl_liquid.yaml
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@@ -20,6 +20,24 @@ phases:
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-dilute-IAPWS
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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species:
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- water_IAPWS: [H2O(L)]
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- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
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NaH3SiO4(aq), H3SiO4-]
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thermo: Debye-Huckel
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activity-data:
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model: dilute-limit
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A_Debye: variable
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B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
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max-ionic-strength: 3.0
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use-Helgeson-fixed-form: true
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default-ionic-radius: 3.5 angstrom
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-B-dot-ak
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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@@ -36,6 +54,23 @@ phases:
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-B-dot-ak-IAPWS
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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- water_IAPWS: [H2O(L)]
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- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
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NaH3SiO4(aq), H3SiO4-]
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thermo: Debye-Huckel
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activity-data:
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model: B-dot-with-variable-a
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A_Debye: variable
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B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
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max-ionic-strength: 50.0
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B-dot: 0.041
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default-ionic-radius: 4.0 angstrom
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-B-dot-a
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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@@ -52,6 +87,23 @@ phases:
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-B-dot-a-IAPWS
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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- water_IAPWS: [H2O(L)]
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- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
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NaH3SiO4(aq), H3SiO4-]
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thermo: Debye-Huckel
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activity-data:
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model: B-dot-with-common-a
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A_Debye: variable
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B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
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max-ionic-strength: 50.0
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B-dot: 0.0
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default-ionic-radius: 3.5 angstrom
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-pitzer-beta_ij
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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@@ -73,6 +125,28 @@ phases:
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-pitzer-beta_ij-IAPWS
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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- water_IAPWS: [H2O(L)]
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- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
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NaH3SiO4(aq), H3SiO4-]
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thermo: Debye-Huckel
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activity-data:
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model: Pitzer-with-beta_ij
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A_Debye: variable
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B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
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default-ionic-radius: 3.042843 angstrom
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beta:
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- species: [H+, Cl-]
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beta: 0.27
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- species: [Na+, Cl-]
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beta: 0.15
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- species: [Na+, OH-]
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beta: 0.06
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-beta_ij
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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@@ -94,6 +168,28 @@ phases:
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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- name: debye-huckel-beta_ij-IAPWS
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elements: [O, H, C, E, Fe, Si, N, Na, Cl]
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species:
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- water_IAPWS: [H2O(L)]
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- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
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NaH3SiO4(aq), H3SiO4-]
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thermo: Debye-Huckel
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activity-data:
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model: beta_ij
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A_Debye: variable
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B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
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default-ionic-radius: 3.042843 angstrom
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beta:
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- species: [H+, Cl-]
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beta: 0.27
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- species: [Na+, Cl-]
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beta: 0.15
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- species: [Na+, OH-]
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beta: 0.06
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state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
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OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
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SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
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species_waterSolution:
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- name: H2O(L)
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@@ -266,3 +362,9 @@ species_waterSolution:
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Debye-Huckel:
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electrolyte-species-type: charged-species
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weak-acid-charge: -1.0
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water_IAPWS:
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- name: H2O(L)
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composition: {H: 2, O: 1}
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equation-of-state:
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model: liquid-water-IAPWS95
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@@ -737,30 +737,60 @@ INSTANTIATE_TEST_SUITE_P(DebyeHuckelDilute, TestConsistency,
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testing::ValuesIn(getStates("debye-huckel-dilute")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckelDilute_IAPWS, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-dilute-IAPWS")),
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testing::ValuesIn(getStates("debye-huckel-dilute-IAPWS")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_b_dot_ak, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-B-dot-ak")),
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testing::ValuesIn(getStates("debye-huckel-B-dot-ak")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_b_dot_ak_IAPWS, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-B-dot-ak-IAPWS")),
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testing::ValuesIn(getStates("debye-huckel-B-dot-ak-IAPWS")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_b_dot_a, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-B-dot-a")),
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testing::ValuesIn(getStates("debye-huckel-B-dot-a")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_b_dot_a_IAPWS, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-B-dot-a-IAPWS")),
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testing::ValuesIn(getStates("debye-huckel-B-dot-a-IAPWS")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_pitzer_beta_ij, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-pitzer-beta_ij")),
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testing::ValuesIn(getStates("debye-huckel-pitzer-beta_ij")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_pitzer_beta_ij_IAPWS, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-pitzer-beta_ij-IAPWS")),
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testing::ValuesIn(getStates("debye-huckel-pitzer-beta_ij-IAPWS")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_beta_ij, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-beta_ij")),
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testing::ValuesIn(getStates("debye-huckel-beta_ij")))
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);
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INSTANTIATE_TEST_SUITE_P(DebyeHuckel_beta_ij_IAPWS, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("debye-huckel-beta_ij-IAPWS")),
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testing::ValuesIn(getStates("debye-huckel-beta_ij-IAPWS")))
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);
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INSTANTIATE_TEST_SUITE_P(Margules, TestConsistency,
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testing::Combine(
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testing::Values(getSetup("margules")),
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