def equilibrium_inverse_with_h2o_nacl_caco3_co2_fixed_mass_amount_and_alkalinity():
"""
Build a problem with H2O, NaCl, CaCO3, CO2 and Calcite
with fixed values of Species Mass, Amount and alkalinity
"""
editor = ChemicalEditor()
editor.addAqueousPhase("H2O NaCl CaCO3")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
system = ChemicalSystem(editor)
problem = EquilibriumInverseProblem(system)
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.1, "mol")
problem.fixSpeciesMass("Calcite", 100, "g")
problem.fixSpeciesAmount("CO2(g)", 1.0, "mol")
problem.alkalinity(25.0, "meq/L", "Cl")
return (system, problem)
def equilibrium_inverse_with_h_o_na_cl_ca_c_calcite_ph_and_fixed_amounts():
"""
Build a problem with H, O, Na, Cl, Ca, C and Calcite with defined pH
and fixed species amount
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhase("H O Na Cl Ca C")
editor.addMineralPhase("Calcite")
system = ChemicalSystem(editor)
problem = EquilibriumInverseProblem(system)
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.1, "mol")
problem.pH(8.0, "HCl", "NaOH")
problem.fixSpeciesAmount("Calcite", 1, "mol")
return (system, problem)
def equilibrium_inverse_with_h2o_nacl_caco3_calcilte_and_fixed_mass():
"""
Build a problem with H2O, NaCL, CaCO3, CO2, Calcite with fixed
species mass and amount
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhase("H2O NaCl CaCO3")
editor.addGaseousPhase(["H2O(g)", "CO2(g)"])
editor.addMineralPhase("Calcite")
system = ChemicalSystem(editor)
problem = EquilibriumInverseProblem(system)
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.1, "mol")
problem.fixSpeciesMass("Calcite", 100, "g")
problem.fixSpeciesAmount("CO2(g)", 1.0, "mol")
return (system, problem)
def equilibrium_inverse_with_h_o_na_cl_ca_mg_c_fixed_amount_and_activity():
"""
Build a problem with H, Na, Cl, Ca, Mg, C with fixed
species amount, activity and defined pH
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhase("H O Na Cl Ca Mg C")
editor.addGaseousPhase("H O C")
system = ChemicalSystem(editor)
problem = EquilibriumInverseProblem(system)
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.1, "mol")
problem.add("CaCl2", 2, "mmol")
problem.add("MgCl2", 4, "mmol")
problem.pH(3.0, "HCl")
problem.fixSpeciesAmount("CO2(g)", 1.0, "mol")
problem.fixSpeciesActivity("O2(g)", 0.20)
return (system, problem)
