def test_equilibrium_partial_pressure(self, frame):
frame.params.config.equilibrium_reactions["e1"] = rxn_config
frame.params.config.equilibrium_reactions["e1"].concentration_form = \
ConcentrationForm.partialPressure
assert get_concentration_term(frame, "e1") is frame.pressure_phase_comp
assert get_concentration_term(frame, "e1", log=True) is \
frame.log_pressure_phase_comp
def test_inherent_activity(self, frame2):
frame2.params.config.inherent_reactions["i1"] = rxn_config
frame2.params.config.inherent_reactions["i1"].concentration_form = \
ConcentrationForm.activity
assert get_concentration_term(frame2, "i1") is frame2.act_phase_comp
assert get_concentration_term(frame2, "i1", log=True) is \
frame2.log_act_phase_comp
def test_equilibrium_molality(self, frame):
frame.params.config.equilibrium_reactions["e1"] = rxn_config
frame.params.config.equilibrium_reactions["e1"].concentration_form = \
ConcentrationForm.molality
assert get_concentration_term(frame, "e1") is frame.molality_phase_comp
assert get_concentration_term(frame, "e1", log=True) is \
frame.log_molality_phase_comp
def test_rate_activity(self, frame):
frame.params.config.rate_reactions["r1"] = rxn_config
frame.params.config.rate_reactions["r1"].concentration_form = \
ConcentrationForm.activity
assert get_concentration_term(frame, "r1") is frame.act_phase_comp
assert get_concentration_term(frame, "r1", log=True) is \
frame.log_act_phase_comp
def test_inherent_partial_pressure(self, frame2):
frame2.params.config.inherent_reactions["i1"] = rxn_config
frame2.params.config.inherent_reactions["i1"].concentration_form = \
ConcentrationForm.partialPressure
assert get_concentration_term(frame2, "i1") is \
frame2.pressure_phase_comp
assert get_concentration_term(frame2, "i1", log=True) is \
frame2.log_pressure_phase_comp
def test_inherent_mass_frac(self, frame2):
frame2.params.config.inherent_reactions["i1"] = rxn_config
frame2.params.config.inherent_reactions["i1"].concentration_form = \
ConcentrationForm.massFraction
assert get_concentration_term(frame2, "i1") is \
frame2.mass_frac_phase_comp
assert get_concentration_term(frame2, "i1", log=True) is \
frame2.log_mass_frac_phase_comp
def test_rate_mass_frac(self, frame):
frame.params.config.rate_reactions["r1"] = rxn_config
frame.params.config.rate_reactions["r1"].concentration_form = \
ConcentrationForm.massFraction
assert get_concentration_term(frame, "r1") is \
frame.mass_frac_phase_comp
assert get_concentration_term(frame, "r1", log=True) is \
frame.log_mass_frac_phase_comp
def return_expression(b, rblock, r_idx, T):
e = None
s = None
if hasattr(b.params, "_electrolyte") and b.params._electrolyte:
pc_set = b.params.true_phase_component_set
else:
pc_set = b.phase_component_set
# Get reaction orders and construct power law expression
for p, j in pc_set:
p_obj = b.state_ref.params.get_phase(p)
# First, build E
o = rblock.reaction_order[p, j]
if e is None and o.value != 0:
e = get_concentration_term(b, r_idx)[p, j]**o
elif e is not None and o.value != 0:
e = e * get_concentration_term(b, r_idx)[p, j]**o
if p_obj.is_solid_phase():
# If solid phase, identify S
r_config = b.params.config.equilibrium_reactions[r_idx]
try:
stoic = r_config.stoichiometry[p, j]
if s is None and stoic != 0:
s = b.state_ref.flow_mol_phase_comp[p, j]
elif s is not None and stoic != 0:
s += b.state_ref.flow_mol_phase_comp[p, j]
except KeyError:
pass
if s is None:
# Catch for not finding a solid phase
raise ConfigurationError(
"{} did not find a solid phase component for precipitation "
"reaction {}. This is likely due to the reaction "
"configuration.".format(b.name, r_idx))
else:
# Need to remove units as complementarity is not consistent
sunits = pyunits.get_units(s)
if sunits is not None:
s = s / sunits
Q = b.k_eq[r_idx] - e
# Need to remove units again
Qunits = pyunits.get_units(b.k_eq[r_idx])
if Qunits is not None:
Q = Q / Qunits
return s - smooth_max(0, s - Q, rblock.eps) == 0
def return_expression(b, rblock, r_idx, T):
e = None
# Get reaction orders and construct power law expression
for p, j in b.phase_component_set:
o = rblock.reaction_order[p, j]
if e is None and o.value != 0:
e = get_concentration_term(b, r_idx)[p, j]**o
elif e is not None and o.value != 0:
e = e * get_concentration_term(b, r_idx)[p, j]**o
return b.k_rxn[r_idx] * e
def return_expression(b, rblock, r_idx, T):
e = None
if hasattr(b.params, "_electrolyte") and b.params._electrolyte:
pc_set = b.params.true_phase_component_set
else:
pc_set = b.phase_component_set
# Get reaction orders and construct power law expression
for p, j in pc_set:
o = rblock.reaction_order[p, j]
if e is None and o.value != 0:
e = get_concentration_term(b, r_idx)[p, j]**o
elif e is not None and o.value != 0:
e = e * get_concentration_term(b, r_idx)[p, j]**o
return b.k_eq[r_idx] == e