def test_add_phases_with_elements_of_right_use():
"""Test the normal use of addAqueousPhaseWithElementsOf, addGaseousPhaseWithElementsOf and addMineralPhaseWithElementsOf."""
editor1 = ChemicalEditor()
editor1.addAqueousPhaseWithElementsOf("H2O Ca")
editor1.addGaseousPhaseWithElementsOf("CO2 H")
editor1.addMineralPhaseWithElementsOf("CaCO3")
editor2 = ChemicalEditor()
editor2.addAqueousPhaseWithElementsOf(["H2O", "Ca"])
editor2.addGaseousPhaseWithElementsOf(["CO2", "H"])
editor2.addMineralPhaseWithElementsOf(["CaCO3"])
system1 = ChemicalSystem(editor1)
system2 = ChemicalSystem(editor2)
_check_equivalent_chemical_systems(system1, system2)
def equilibrium_problem_with_h2o_feoh2_feoh3_nh3_magnetite():
"""
Build a problem with H2O, Fe(OH)2, Fe(OH)3, NH3 and Magnetite
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElementsOf("H2O Fe(OH)2 Fe(OH)3 NH3")
editor.addGaseousPhaseWithElementsOf("NH3")
editor.addMineralPhase("Magnetite")
system = ChemicalSystem(editor)
problem = EquilibriumProblem(system)
problem.add("H2O", 1, "kg")
problem.add("Fe(OH)2", 1, "mol")
problem.add("Fe(OH)3", 2, "mol")
problem.add("NH3", 1, "mol")
return (system, problem)
def test_CubicEOS_multiple_roots():
"""
This problem leads to the following CubicEOS roots
PR - Z1 = 1.00027728
Z2 = 0.0001655
Z3 = -0.0011024
since bmix = 1.635e-05 -> Z3 is an invalid root
and since Z3 < Z2 < Z1 -> Z2 is an invalid root.
Reaktoro should remove Z3, Z2 and proceed instead of removing only Z3 and
raising the exception "Logic error: it was expected Z roots of size 3, but
got: 2".
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElementsOf("H2O Fe(OH)2 Fe(OH)3 NH3")
editor.addGaseousPhaseWithElementsOf("NH3")
editor.addMineralPhase("Magnetite")
system = ChemicalSystem(editor)
state = ChemicalState(system)
solver = EquilibriumSolver(system)
temperature = 298.15
pressure = 1e5
b = [
3.0,
122.01687012,
1.0,
63.50843506,
0.0,
]
result = solver.approximate(state, temperature, pressure, b)
assert result.optimum.succeeded
# check that it doesn't raise an exception
state.properties()
