def equilibrium_problem_with_h2o_co2_nacl_halite_dissolved_60C_300bar():
"""
Build a problem with H2O, H+, Na+, Cl-, HCO3-, CO2(aq), CO3-- and
Halite at 60 °C and 300 bar
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
aqueous = editor.addAqueousPhase(
["H2O(l)", "H+", "OH-", "Na+", "Cl-", "HCO3-", "CO2(aq)", "CO3--", "CO(aq)"]
)
aqueous.setActivityModelDrummondCO2()
gaseous = editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
gaseous.setChemicalModelSpycherPruessEnnis()
editor.addMineralPhase("Halite")
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.add("H2O", 1, "kg")
problem.add("CO2", 100, "g")
problem.add("NaCl", 1, "mol")
problem.setTemperature(60, "celsius")
problem.setPressure(300, "bar")
return (system, problem)
def test_equilibrium_CH4_CO2_H2S_liq_gas(temperature, pressure,
num_regression):
"""
This test checks the capability of solving a ternary mixture with
@param Temperature
temperature in Kelvin which will be used to compute equilibrium
@param Pressure
pressure in bar which will be used to compute equilibrium
"""
db = Database("supcrt98.xml")
editor = ChemicalEditor(db)
eos_params = CubicEOSParams(
phase_identification_method=PhaseIdentificationMethod.
GibbsEnergyAndEquationOfStateMethod, )
editor.addGaseousPhase(["CH4(g)", "H2S(g)",
"CO2(g)"]).setChemicalModelPengRobinson(eos_params)
editor.addLiquidPhase(["CH4(liq)", "H2S(liq)", "CO2(liq)"
]).setChemicalModelPengRobinson(eos_params)
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.setTemperature(temperature, "K")
problem.setPressure(pressure, "bar")
problem.add("CH4(g)", 0.60, "mol")
problem.add("H2S(g)", 0.35, "mol")
problem.add("CO2(g)", 0.05, "mol")
solver = EquilibriumSolver(problem.system())
options = EquilibriumOptions()
options.hessian = GibbsHessian.Exact
options.nonlinear.max_iterations = 100
options.optimum.max_iterations = 200
options.optimum.ipnewton.step = StepMode.Conservative
solver.setOptions(options)
state = ChemicalState(system)
result = solver.solve(state, problem)
assert result.optimum.succeeded
species_amount = {
"CH4(g)": np.asarray([state.speciesAmount("CH4(g)")]),
"H2S(g)": np.asarray([state.speciesAmount("H2S(g)")]),
"CO2(g)": np.asarray([state.speciesAmount("CO2(g)")]),
"CH4(liq)": np.asarray([state.speciesAmount("CH4(liq)")]),
"H2S(liq)": np.asarray([state.speciesAmount("H2S(liq)")]),
"CO2(liq)": np.asarray([state.speciesAmount("CO2(liq)")]),
}
num_regression.check(species_amount)
def equilibrium_problem_using_thermofun_aq17_database():
"""
Build a problem using ThermoFun database aq17
"""
database = thermofun.Database("databases/thermofun/aq17-thermofun.json")
editor = ChemicalEditor(database)
editor.setTemperatures([500.0], "celsius")
editor.setPressures([3000.0], "bar")
editor.addAqueousPhase([
"Al(OH)2+", "Al(OH)3@", "Al(OH)4-", "Al+3", "AlH3SiO4+2", "AlOH+2",
"Ca+2", "CaCO3@", "CaCl+", "CaCl2@", "CaHCO3+", "CaHSiO3+", "CaOH+",
"CaSiO3@", "K+", "KAlO2@", "KCl@", "KOH@", "KCO3-", "KHCO3@", "Mg+2",
"MgCO3@", "MgCl+", "MgCl2@", "MgHCO3+", "MgHSiO3+", "MgOH+", "MgSiO3@",
"Na+", "NaAl(OH)4@", "NaCO3-", "NaCl@", "NaHCO3@", "NaHSiO3@", "NaOH@",
"HSiO3-", "SiO2@", "CO@", "CO2@", "CO3-2", "HCO3-", "CH4@", "Cl-",
"HCl@", "H2@", "O2@", "OH-", "H+", "H2O@"
])
editor.addMineralPhase("Albite")
editor.addMineralPhase("Andalusite")
editor.addMineralPhase("Calcite")
editor.addMineralPhase("Corundum")
editor.addMineralPhase("Diopside")
editor.addMineralPhase("Dolomite")
editor.addMineralPhase("Enstatite")
editor.addMineralPhase("Grossular")
editor.addMineralPhase("Margarite")
editor.addMineralPhase("Microcline")
editor.addMineralPhase("Muscovite")
editor.addMineralPhase("Pargasite-Mg")
editor.addMineralPhase("Phlogopite")
editor.addMineralPhase("Quartz")
editor.addMineralPhase("Sanidine")
editor.addMineralPhase("Sillimanite")
editor.addMineralPhase("Zoisite")
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.add("H2O", 1000, "g")
problem.add("CO2", 0.001, "g")
problem.add("CaCO3", 1, "g")
problem.add("MgSiO3", 1, "g")
problem.add("NaCl", 5, "g")
problem.add("NaAlSi3O8", 37, "g")
problem.add("KAl3Si3O10(OH)2", 13, "g")
problem.add("SiO2", 30, "g")
problem.add("KAlSi3O8", 20, "g")
problem.setTemperature(500.0, "celsius")
problem.setPressure(3000.0, "bar")
return (system, problem)
def brine_co2_path():
editor = ChemicalEditor()
editor.addAqueousPhaseWithElementsOf("H2O NaCl CaCO3 MgCO3")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
editor.addMineralPhase("Magnesite")
editor.addMineralPhase("Dolomite")
editor.addMineralPhase("Halite")
editor.addMineralReaction("Calcite") \
.setEquation("Calcite = Ca++ + CO3--") \
.addMechanism("logk = -5.81 mol/(m2*s); Ea = 23.5 kJ/mol") \
.addMechanism("logk = -0.30 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0") \
.setSpecificSurfaceArea(10, "cm2/g")
editor.addMineralReaction("Magnesite") \
.setEquation("Magnesite = Mg++ + CO3--") \
.addMechanism("logk = -9.34 mol/(m2*s); Ea = 23.5 kJ/mol") \
.addMechanism("logk = -6.38 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0") \
.setSpecificSurfaceArea(10, "cm2/g")
editor.addMineralReaction("Dolomite") \
.setEquation("Dolomite = Ca++ + Mg++ + 2*CO3--") \
.addMechanism("logk = -7.53 mol/(m2*s); Ea = 52.2 kJ/mol") \
.addMechanism("logk = -3.19 mol/(m2*s); Ea = 36.1 kJ/mol; a[H+] = 0.5") \
.setSpecificSurfaceArea(10, "cm2/g")
system = ChemicalSystem(editor)
reactions = ReactionSystem(editor)
partition = Partition(system)
partition.setKineticSpecies(["Calcite", "Magnesite", "Dolomite"])
problem = EquilibriumProblem(system)
problem.setPartition(partition)
problem.setTemperature(60, "celsius")
problem.setPressure(100, "bar")
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.5, "mol")
problem.add("CO2", 1, "mol")
state = equilibrate(problem)
state.setSpeciesMass("Calcite", 100, "g")
state.setSpeciesMass("Dolomite", 50, "g")
path = KineticPath(reactions)
path.setPartition(partition)
return path, state
def test_equilibrium_H2S_liq_gas(temperature, pressure, num_regression):
db = Database("supcrt98.xml")
editor = ChemicalEditor(db)
eos_params = CubicEOSParams(
model=CubicEOSModel.PengRobinson,
phase_identification_method=PhaseIdentificationMethod.
GibbsEnergyAndEquationOfStateMethod,
)
editor.addGaseousPhase(["H2S(g)"]).setChemicalModelCubicEOS(eos_params)
editor.addLiquidPhase(["H2S(liq)"]).setChemicalModelCubicEOS(eos_params)
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.setTemperature(temperature, "K")
problem.setPressure(pressure, "Pa")
problem.add("H2S(g)", 1.0, "mol")
solver = EquilibriumSolver(problem.system())
options = EquilibriumOptions()
options.hessian = GibbsHessian.Exact
options.nonlinear.max_iterations = 100
options.optimum.max_iterations = 200
options.optimum.ipnewton.step = StepMode.Conservative
options.optimum.tolerance = 1e-17
solver.setOptions(options)
state = ChemicalState(system)
result = solver.solve(state, problem)
assert result.optimum.succeeded
species_amounts = {
"H2S(g)": np.asarray([state.speciesAmount("H2S(g)")]),
"H2S(liq)": np.asarray([state.speciesAmount("H2S(liq)")]),
}
num_regression.check(species_amounts)
def equilibrium_problem_with_h2o_co2_nacl_halite_60C_300bar():
"""
Build a problem with 1 kg of H2O, 100 g of CO2 and 0.1 mol of NaCl
at 60 °C and 300 bar
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhase("H2O NaCl CO2")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Halite")
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.add("H2O", 1, "kg")
problem.add("CO2", 100, "g")
problem.add("NaCl", 0.1, "mol")
problem.setTemperature(60, "celsius")
problem.setPressure(300, "bar")
return (system, problem)
def test_different_results(state_regression):
from reaktoro import ChemicalEditor, ChemicalState, ChemicalSystem, Database, EquilibriumProblem, EquilibriumSolver, Partition
database = Database('supcrt07.xml')
editor = ChemicalEditor(database)
aqueous_elements = ["C", "Ca", "Cl", "Fe", "H", "Na", "O", "S", "Ba", "Sr"]
aqueous_phase = editor.addAqueousPhaseWithElements(aqueous_elements)
assert aqueous_phase.name() == 'Aqueous'
mineral_species = [
"Anhydrite", "Barite", "Calcite", "Celestite", "Siderite", "Pyrrhotite"
]
for mineral in mineral_species:
editor.addMineralPhase(mineral)
gaseous_species = ["CO2(g)", "H2S(g)", "CH4(g)"]
editor.addGaseousPhase(gaseous_species)
chemical_system = ChemicalSystem(editor)
element_index = {
e.name(): index
for index, e in enumerate(chemical_system.elements())
}
species_index = {
s.name(): index
for index, s in enumerate(chemical_system.species())
}
phase_index = {
p.name(): index
for index, p in enumerate(chemical_system.phases())
}
reaktoro_case = get_reaktoro_case()
equilibrium_problem = EquilibriumProblem(chemical_system)
equilibrium_problem.setTemperature(reaktoro_case.temperature_in_K)
equilibrium_problem.setPressure(reaktoro_case.pressure_in_Pa)
partition = Partition(chemical_system)
partition.setInertPhases([phase_index['Gaseous']])
equilibrium_problem.setPartition(partition)
chemical_state = ChemicalState(chemical_system)
for name, index, molar_amount in reaktoro_case.species_amounts:
assert index == species_index[name]
chemical_state.setSpeciesAmount(index, molar_amount)
equilibrium_problem.addState(chemical_state)
solver = EquilibriumSolver(chemical_system)
solver.setPartition(partition)
result = solver.solve(chemical_state, equilibrium_problem)
assert result.optimum.succeeded
state_regression.check(chemical_state,
default_tol=dict(atol=1e-5, rtol=1e-14))
def test_equilibrium_CH4_H2S_CO2_H2O_liq_gas_aq(temperature, pressure,
num_regression):
"""
This test checks the capability of solving a system that has CH4, H2S,
CO2, H2O with
@param Temperature
temperature in Kelvin which will be used to compute equilibrium
@param Pressure
pressure in bar which will be used to compute equilibrium
"""
db = Database("supcrt98.xml")
editor = ChemicalEditor(db)
eos_params = CubicEOSParams(
phase_identification_method=PhaseIdentificationMethod.
GibbsEnergyAndEquationOfStateMethod, )
editor.addAqueousPhase(["CO2(aq)", "H2S(aq)", "H2O(l)"])
editor.addGaseousPhase(["CH4(g)", "CO2(g)", "H2S(g)",
"H2O(g)"]).setChemicalModelCubicEOS(eos_params)
editor.addLiquidPhase(["CH4(liq)", "CO2(liq)", "H2S(liq)",
"H2O(liq)"]).setChemicalModelCubicEOS(eos_params)
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.setTemperature(temperature, "K")
problem.setPressure(pressure, "bar")
problem.add("H2O(g)", 0.50, "mol")
problem.add("CO2(g)", 0.05, "mol")
problem.add("H2S(g)", 0.40, "mol")
problem.add("CH4(g)", 0.05, "mol")
# This is a workaround to avoid an Eigen assertion when in Debug:
# `DenseBase::resize() does not actually allow to resize.`, triggered by `y(iee) = optimum_state.y * RT;`
problem.add("Z", 1e-15, "mol")
solver = EquilibriumSolver(problem.system())
options = EquilibriumOptions()
options.hessian = GibbsHessian.Exact
options.nonlinear.max_iterations = 100
options.optimum.max_iterations = 200
options.optimum.ipnewton.step = StepMode.Conservative
options.optimum.tolerance = 1e-14
solver.setOptions(options)
state = ChemicalState(system)
result = solver.solve(state, problem)
assert result.optimum.succeeded
species_amount = {
"CO2(aq)": np.asarray([state.speciesAmount("CO2(g)")]),
"H2S(aq)": np.asarray([state.speciesAmount("H2S(aq)")]),
"H2O(l)": np.asarray([state.speciesAmount("H2O(l)")]),
"CH4(g)": np.asarray([state.speciesAmount("CH4(g)")]),
"CO2(g)": np.asarray([state.speciesAmount("CO2(g)")]),
"H2S(g)": np.asarray([state.speciesAmount("H2S(g)")]),
"H2O(g)": np.asarray([state.speciesAmount("H2O(g)")]),
"CH4(liq)": np.asarray([state.speciesAmount("CH4(liq)")]),
"CO2(liq)": np.asarray([state.speciesAmount("CO2(liq)")]),
"H2S(liq)": np.asarray([state.speciesAmount("H2S(liq)")]),
"H2O(liq)": np.asarray([state.speciesAmount("H2O(liq)")]),
}
num_regression.check(species_amount)