def kinetic_problem_with_h2o_hcl_caco3_mgco3_co2_calcite():
"""
Build a kinetic problem with 1 kg of H2O, 1mmol of HCl which has calcite
as a kinetic reaction
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElementsOf("H2O HCl CaCO3 MgCO3")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
calcite_reaction = editor.addMineralReaction("Calcite")
calcite_reaction.setEquation("Calcite = Ca++ + CO3--")
calcite_reaction.addMechanism("logk = -5.81 mol/(m2*s); Ea = 23.5 kJ/mol")
calcite_reaction.addMechanism(
"logk = -0.30 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0")
calcite_reaction.setSpecificSurfaceArea(10, "cm2/g")
system = ChemicalSystem(editor)
reactions = ReactionSystem(editor)
partition = Partition(system)
partition.setKineticPhases(["Calcite"])
problem = EquilibriumProblem(system)
problem.setPartition(partition)
problem.add("H2O", 1, "kg")
problem.add("HCl", 1, "mmol")
return (problem, reactions, partition)
def kinect_problem_with_h2o_hcl_caco3_mgco3_co2_calcite():
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhase("H2O HCl CaCO3 MgCO3")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
calciteReaction = editor.addMineralReaction("Calcite")
calciteReaction.setEquation("Calcite = Ca++ + CO3--")
calciteReaction.addMechanism("logk = -5.81 mol/(m2*s); Ea = 23.5 kJ/mol")
calciteReaction.addMechanism(
"logk = -0.30 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0"
)
calciteReaction.setSpecificSurfaceArea(10, "cm2/g")
system = ChemicalSystem(editor)
reactions = ReactionSystem(editor)
partition = Partition(system)
partition.setKineticPhases(["Calcite"])
problem = EquilibriumProblem(system)
problem.setPartition(partition)
problem.add("H2O", 1, "kg")
problem.add("HCl", 1, "mmol")
state = equilibrate(problem)
state.setSpeciesMass("Calcite", 100, "g")
return (state, reactions, partition)
def kinect_problem_with_h2o_nacl_caco3_mgco3_hcl_co2_calcite_magnesite_dolomite_halite():
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhase("H2O NaCl CaCO3 MgCO3 HCl")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
editor.addMineralPhase("Magnesite")
editor.addMineralPhase("Dolomite")
editor.addMineralPhase("Halite")
calciteReaction = editor.addMineralReaction("Calcite")
calciteReaction.setEquation("Calcite = Ca++ + CO3--")
calciteReaction.addMechanism("logk = -5.81 mol/(m2*s); Ea = 23.5 kJ/mol")
calciteReaction.addMechanism(
"logk = -0.30 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0"
)
calciteReaction.setSpecificSurfaceArea(10, "cm2/g")
magnesiteReaction = editor.addMineralReaction("Magnesite")
magnesiteReaction.setEquation("Magnesite = Mg++ + CO3--")
magnesiteReaction.addMechanism("logk = -9.34 mol/(m2*s); Ea = 23.5 kJ/mol")
magnesiteReaction.addMechanism(
"logk = -6.38 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0"
)
magnesiteReaction.setSpecificSurfaceArea(10, "cm2/g")
dolomiteReaction = editor.addMineralReaction("Dolomite")
dolomiteReaction.setEquation("Dolomite = Ca++ + Mg++ + 2*CO3--")
dolomiteReaction.addMechanism("logk = -7.53 mol/(m2*s); Ea = 52.2 kJ/mol")
dolomiteReaction.addMechanism(
"logk = -3.19 mol/(m2*s); Ea = 36.1 kJ/mol; a[H+] = 0.5"
)
dolomiteReaction.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.add("H2O", 1, "kg")
problem.add("NaCl", 1, "mol")
problem.add("CO2", 1, "mol")
state = equilibrate(problem)
state.setSpeciesMass("Calcite", 100, "g")
state.setSpeciesMass("Dolomite", 50, "g")
return (state, reactions, partition)
def kinetic_problem_with_h2o_nacl_caco3_mgco3_hcl_co2_calcite_magnesite_dolomite_halite(
):
"""
Build a kinetic problem with 1 kg of H2O, 1 mol of NaCl and 1 mol of CO2
which has the following kinetic reactions: calcite, Magnesite and Dolomite.
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElementsOf("H2O NaCl CaCO3 MgCO3 HCl")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
editor.addMineralPhase("Magnesite")
editor.addMineralPhase("Dolomite")
editor.addMineralPhase("Halite")
calcite_reaction = editor.addMineralReaction("Calcite")
calcite_reaction.setEquation("Calcite = Ca++ + CO3--")
calcite_reaction.addMechanism("logk = -5.81 mol/(m2*s); Ea = 23.5 kJ/mol")
calcite_reaction.addMechanism(
"logk = -0.30 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0")
calcite_reaction.setSpecificSurfaceArea(10, "cm2/g")
magnesite_reaction = editor.addMineralReaction("Magnesite")
magnesite_reaction.setEquation("Magnesite = Mg++ + CO3--")
magnesite_reaction.addMechanism(
"logk = -9.34 mol/(m2*s); Ea = 23.5 kJ/mol")
magnesite_reaction.addMechanism(
"logk = -6.38 mol/(m2*s); Ea = 14.4 kJ/mol; a[H+] = 1.0")
magnesite_reaction.setSpecificSurfaceArea(10, "cm2/g")
dolomite_reaction = editor.addMineralReaction("Dolomite")
dolomite_reaction.setEquation("Dolomite = Ca++ + Mg++ + 2*CO3--")
dolomite_reaction.addMechanism("logk = -7.53 mol/(m2*s); Ea = 52.2 kJ/mol")
dolomite_reaction.addMechanism(
"logk = -3.19 mol/(m2*s); Ea = 36.1 kJ/mol; a[H+] = 0.5")
dolomite_reaction.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.add("H2O", 1, "kg")
problem.add("NaCl", 1, "mol")
problem.add("CO2", 1, "mol")
return (problem, reactions, partition)
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_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))
