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Break out thermo consistency tests #1501

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Jun 13, 2023
Merged

Break out thermo consistency tests #1501

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4fef207
[Test] Break out thermo consistency tests into a separate test set
speth Jun 11, 2023
850c537
[Test] Suppress most output from thermo consistency tests
speth Jun 11, 2023
a9662da
Tighten tolerance on IAPWS density calculation
speth Jun 12, 2023
74dc278
[Test] Use centered difference for ds/dP|T == - dV/dT|P test
speth Jun 12, 2023
b1fd213
[Test] Add Debye-Huckel test using IAPWS water equation
speth Jun 12, 2023
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2 changes: 1 addition & 1 deletion src/thermo/WaterPropsIAPWSphi.cpp
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Expand Up @@ -866,7 +866,7 @@ doublereal WaterPropsIAPWSphi::dfind(doublereal p_red, doublereal tau, doublerea
doublereal dd = deltaGuess;
bool conv = false;
doublereal deldd = dd;
doublereal pcheck = 1.0E-30 + 1.0E-8 * p_red;
doublereal pcheck = 1.0E-30 + 1.0E-14 * p_red;
for (int n = 0; n < 200; n++) {

// Calculate the internal polynomials, and then calculate the phi deriv
Expand Down
2 changes: 2 additions & 0 deletions test/SConscript
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Expand Up @@ -287,6 +287,8 @@ addTestProgram('general', 'general')
addTestProgram('kinetics', 'kinetics')
addTestProgram('oneD', 'oneD')
addTestProgram('thermo', 'thermo')
addTestProgram('thermo_consistency', 'thermo-consistency',
env_vars={'GTEST_BRIEF': '0' if env['verbose_tests'] else '1'})
addTestProgram('transport', 'transport')
addTestProgram('zeroD', 'zeroD')

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48 changes: 48 additions & 0 deletions test/data/consistency-cases.yaml
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Expand Up @@ -180,34 +180,82 @@ debye-huckel-dilute:
molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.05e-08, OH-: 1.3765e-06,
NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06}}

debye-huckel-dilute-IAPWS:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-dilute-IAPWS
rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
known-failures:
cv_eq_.+: cv not implemented
activity_coeffs: "Activity coeffs are incorrect. See GitHub Issue #1311"
cp_eq_.+: "cp with variable A_Debye is incorrect. See GitHub Issue #1500"
dsdP_const_T_eq_minus_dV_dT_const_P.+:
"Error with dilute limit with variable A_Debye. See GitHub Issue #1502"
states: *debye-huckel-states

debye-huckel-B-dot-ak:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-B-dot-ak
known-failures: *debye-huckel-failures
states: *debye-huckel-states

debye-huckel-B-dot-ak-IAPWS:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-B-dot-ak-IAPWS
rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
known-failures: &debye-huckel-IAPWS-failures
cv_eq_.+: cv not implemented
activity_coeffs: "Activity coeffs are incorrect. See GitHub Issue #1311"
cp_eq_.+: "cp with variable A_debye is incorrect. See GitHub Issue #1500"
states: *debye-huckel-states

debye-huckel-B-dot-a:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-B-dot-a
known-failures: *debye-huckel-failures
states: *debye-huckel-states

debye-huckel-B-dot-a-IAPWS:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-B-dot-a-IAPWS
rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
known-failures: *debye-huckel-IAPWS-failures
states: *debye-huckel-states

debye-huckel-pitzer-beta_ij:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-pitzer-beta_ij
known-failures: *debye-huckel-failures
states: *debye-huckel-states

debye-huckel-pitzer-beta_ij-IAPWS:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-pitzer-beta_ij-IAPWS
rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
known-failures: *debye-huckel-IAPWS-failures
states: *debye-huckel-states

debye-huckel-beta_ij:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-beta_ij
known-failures: *debye-huckel-failures
states: *debye-huckel-states

debye-huckel-beta_ij-IAPWS:
setup:
file: debye-huckel-all.yaml
phase: debye-huckel-beta_ij-IAPWS
rtol_fd: 1e-5 # Good finite difference results with IAPWS are challenging
known-failures: *debye-huckel-IAPWS-failures
states: *debye-huckel-states

margules:
setup:
file: LiKCl_liquid.yaml
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102 changes: 102 additions & 0 deletions test/data/debye-huckel-all.yaml
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Expand Up @@ -20,6 +20,24 @@ phases:
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-dilute-IAPWS
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
species:
- water_IAPWS: [H2O(L)]
- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
NaH3SiO4(aq), H3SiO4-]
thermo: Debye-Huckel
activity-data:
model: dilute-limit
A_Debye: variable
B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
max-ionic-strength: 3.0
use-Helgeson-fixed-form: true
default-ionic-radius: 3.5 angstrom
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-ak
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
Expand All @@ -36,6 +54,23 @@ phases:
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-ak-IAPWS
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
- water_IAPWS: [H2O(L)]
- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
NaH3SiO4(aq), H3SiO4-]
thermo: Debye-Huckel
activity-data:
model: B-dot-with-variable-a
A_Debye: variable
B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
max-ionic-strength: 50.0
B-dot: 0.041
default-ionic-radius: 4.0 angstrom
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-a
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
Expand All @@ -52,6 +87,23 @@ phases:
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-B-dot-a-IAPWS
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
- water_IAPWS: [H2O(L)]
- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
NaH3SiO4(aq), H3SiO4-]
thermo: Debye-Huckel
activity-data:
model: B-dot-with-common-a
A_Debye: variable
B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
max-ionic-strength: 50.0
B-dot: 0.0
default-ionic-radius: 3.5 angstrom
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 9.3549, Cl-: 9.3549, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-pitzer-beta_ij
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
Expand All @@ -73,6 +125,28 @@ phases:
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-pitzer-beta_ij-IAPWS
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
- water_IAPWS: [H2O(L)]
- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
NaH3SiO4(aq), H3SiO4-]
thermo: Debye-Huckel
activity-data:
model: Pitzer-with-beta_ij
A_Debye: variable
B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
default-ionic-radius: 3.042843 angstrom
beta:
- species: [H+, Cl-]
beta: 0.27
- species: [Na+, Cl-]
beta: 0.15
- species: [Na+, OH-]
beta: 0.06
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-beta_ij
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
Expand All @@ -94,6 +168,28 @@ phases:
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}
- name: debye-huckel-beta_ij-IAPWS
elements: [O, H, C, E, Fe, Si, N, Na, Cl]
species:
- water_IAPWS: [H2O(L)]
- species_waterSolution: [Na+, Cl-, H+, OH-, NaCl(aq), NaOH(aq), SiO2(aq),
NaH3SiO4(aq), H3SiO4-]
thermo: Debye-Huckel
activity-data:
model: beta_ij
A_Debye: variable
B_Debye: 3.28640E9 kg^0.5/gmol^0.5/m
default-ionic-radius: 3.042843 angstrom
beta:
- species: [H+, Cl-]
beta: 0.27
- species: [Na+, Cl-]
beta: 0.15
- species: [Na+, OH-]
beta: 0.06
state: {T: 300.0 K, P: 1.01325e+05 Pa, molalities: {Na+: 3.0, Cl-: 3.0, H+: 1.0499e-08,
OH-: 1.3765e-06, NaCl(aq): 0.98492, NaOH(aq): 3.8836e-06, NaH3SiO4(aq): 6.8798e-05,
SiO2(aq): 3.0179e-05, H3SiO4-: 1.0231e-06}}

species_waterSolution:
- name: H2O(L)
Expand Down Expand Up @@ -266,3 +362,9 @@ species_waterSolution:
Debye-Huckel:
electrolyte-species-type: charged-species
weak-acid-charge: -1.0

water_IAPWS:
- name: H2O(L)
composition: {H: 2, O: 1}
equation-of-state:
model: liquid-water-IAPWS95
10 changes: 5 additions & 5 deletions test/thermo/water_iapws.cpp
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Expand Up @@ -104,11 +104,11 @@ TEST_F(WaterPropsIAPWS_Test, normal_boiling_point)

rho = water.density(T, P, WATER_GAS);
EXPECT_NEAR(rho, 0.597651, 2e-6);
EXPECT_NEAR(water.isothermalCompressibility(), 1.003322548320e-05, 2e-17);
EXPECT_NEAR(water.isothermalCompressibility(), 1.003322546019e-05, 2e-17);

rho = water.density(T, P * 0.999, WATER_GAS);
EXPECT_NEAR(rho, 0.597043, 2e-6);
EXPECT_NEAR(water.isothermalCompressibility(), 1.004307957351e-05, 2e-17);
EXPECT_NEAR(water.isothermalCompressibility(), 1.004307955057e-05, 2e-17);
}

TEST_F(WaterPropsIAPWS_Test, saturation_pressure_estimate)
Expand All @@ -126,9 +126,9 @@ TEST_F(WaterPropsIAPWS_Test, expansion_coeffs)
{
vector_fp TT{300.0, 300.0, 700.0};
vector_fp PP{10.0, 10.0e6, 10.0e6};
vector_fp alpha{0.003333433139236, -0.02277763412159, 0.002346416497423};
vector_fp beta{1.000020308917, 1265.572840683, 1.240519801360};
vector_fp beta_num{1.0000203087, 1265.46651311, 1.2405192825};
vector_fp alpha{0.003333433139236, -0.02277763412159, 0.002346416506367};
vector_fp beta{1.000020308917, 1265.572840683, 1.240519803181};
vector_fp beta_num{1.0000203087, 1265.46651311, 1.2405192843};
for (size_t i = 0; i < TT.size(); i++) {
double rho = water.density(TT[i], PP[i], WATER_GAS);
water.setState_TD(TT[i], rho);
Expand Down
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