def test_is_phase_valid_solid(self, m):
m.comp5 = Solvent(default={"valid_phase_types": PhaseType.solidPhase})
assert not m.comp5._is_phase_valid(m.Liq)
assert m.comp5._is_phase_valid(m.Sol)
assert not m.comp5._is_phase_valid(m.Vap)
assert not m.comp5._is_phase_valid(m.Aqu)
assert not m.comp5._is_phase_valid(m.Phase)
def test_is_phase_valid_vapor(self, m):
m.comp4 = Solvent(default={"valid_phase_types": PhaseType.vaporPhase})
assert not m.comp4._is_phase_valid(m.Liq)
assert not m.comp4._is_phase_valid(m.Sol)
assert m.comp4._is_phase_valid(m.Vap)
assert not m.comp4._is_phase_valid(m.Aqu)
assert not m.comp4._is_phase_valid(m.Phase)
def test_is_phase_valid_aqueous(self, m):
m.comp7 = Solvent(
default={"valid_phase_types": PhaseType.aqueousPhase})
assert not m.comp7._is_phase_valid(m.Liq)
assert not m.comp7._is_phase_valid(m.Sol)
assert not m.comp7._is_phase_valid(m.Vap)
assert m.comp7._is_phase_valid(m.Aqu)
assert not m.comp7._is_phase_valid(m.Phase)
def test_is_phase_valid_LV(self, m):
m.comp6 = Solvent(default={
"valid_phase_types": [PhaseType.liquidPhase, PhaseType.vaporPhase]
})
assert m.comp6._is_phase_valid(m.Liq)
assert not m.comp6._is_phase_valid(m.Sol)
assert m.comp6._is_phase_valid(m.Vap)
assert not m.comp6._is_phase_valid(m.Aqu)
assert not m.comp6._is_phase_valid(m.Phase)
def build(self):
'''
Callable method for Block construction.
'''
super().build()
self._state_block_class = WaterStateBlock
self.Liq = LiquidPhase()
self.H2O = Solvent()
# Get component set from database if provided
comp_set = None
if self.config.database is not None:
comp_set = self.config.database.get_solute_set(
self.config.water_source)
# Check definition of solute list
solute_list = self.config.solute_list
if solute_list is None:
# No user-provided solute list, look up list from database
if comp_set is None:
# No solute list in database and none provided.
raise ConfigurationError(
f"{self.name} no solute_list or database was defined. "
f"Users must provide at least one of these arguments.")
else:
solute_list = comp_set
elif self.config.database is not None:
# User provided custom list and database - check that all
# components are supported
for j in solute_list:
if j not in comp_set:
_log.info(f"{self.name} component {j} is not defined in "
f"the water_sources database file.")
else:
# User provided list but no database - assume they know what they
# are doing
pass
for j in solute_list:
self.add_component(str(j), Solute())
# Define default value for mass density of solution
self.dens_mass_default = 1000 * pyunits.kg / pyunits.m**3
# Define default value for dynamic viscosity of solution
self.visc_d_default = 0.001 * pyunits.kg / pyunits.m / pyunits.s
# ---------------------------------------------------------------------
# Set default scaling factors
self.default_scaling_factor = {
("flow_vol"): 1e3,
("conc_mass_comp"): 1e2
}
def m(self):
m = ConcreteModel()
m.meta_object = PropertyClassMetadata()
def get_metadata(self):
return m.meta_object
m.get_metadata = types.MethodType(get_metadata, m)
m.comp = Solvent()
return m
def build(self):
"""
Callable method for Block construction.
"""
super(PropParameterData, self).build()
self._state_block_class = PropStateBlock
# phases
self.Liq = LiquidPhase()
# components
self.H2O = Solvent()
self.Na = Solute()
self.Ca = Solute()
self.Mg = Solute()
self.SO4 = Solute()
self.Cl = Solute()
# molecular weight
mw_comp_data = {
"H2O": 18.015e-3,
"Na": 22.990e-3,
"Ca": 40.078e-3,
"Mg": 24.305e-3,
"SO4": 96.06e-3,
"Cl": 35.453e-3,
}
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
units=pyunits.kg / pyunits.mol,
doc="Molecular weight",
)
self.dens_mass = Param(
mutable=False,
initialize=1000,
units=pyunits.kg / pyunits.m**3,
doc="Density",
)
self.cp = Param(mutable=False,
initialize=4.2e3,
units=pyunits.J / (pyunits.kg * pyunits.K))
# ---default scaling---
self.set_default_scaling("temperature", 1e-2)
self.set_default_scaling("pressure", 1e-6)
def test_is_phase_valid_liquid(self, m):
m.comp3 = Solvent(default={"valid_phase_types": PhaseType.liquidPhase})
m.Liq = LiquidPhase()
m.Sol = SolidPhase()
m.Vap = VaporPhase()
m.Aqu = AqueousPhase()
m.Phase = Phase()
assert m.comp3._is_phase_valid(m.Liq)
assert not m.comp3._is_phase_valid(m.Sol)
assert not m.comp3._is_phase_valid(m.Vap)
assert not m.comp3._is_phase_valid(m.Aqu)
assert not m.comp3._is_phase_valid(m.Phase)
def build(self):
'''
Callable method for Block construction.
'''
super(PropParameterData, self).build()
self._state_block_class = PropStateBlock
# phases
self.Liq = LiquidPhase()
# components
self.H2O = Solvent()
self.NaCl = Solute()
self.CaSO4 = Solute()
self.MgSO4 = Solute()
self.MgCl2 = Solute()
# molecular weight
mw_comp_data = {
'H2O': 18.015e-3,
'NaCl': 58.44e-3,
'CaSO4': 136.14e-3,
'MgSO4': 120.37e-3,
'MgCl2': 95.21e-3
}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
units=pyunits.kg / pyunits.mol,
doc="Molecular weight")
self.dens_mass = Param(mutable=False,
initialize=1000,
units=pyunits.kg / pyunits.m**3,
doc="Density")
self.cp = Param(mutable=False,
initialize=4.2e3,
units=pyunits.J / (pyunits.kg * pyunits.K))
# ---default scaling---
self.set_default_scaling('temperature', 1e-2)
self.set_default_scaling('pressure', 1e-6)
def m(self):
m = ConcreteModel()
m.meta_object = PropertyClassMetadata()
m.meta_object.add_default_units({
'time': pyunits.s,
'length': pyunits.m,
'mass': pyunits.kg,
'amount': pyunits.mol,
'temperature': pyunits.K})
def get_metadata(self):
return m.meta_object
m.get_metadata = types.MethodType(get_metadata, m)
m.comp = Solvent()
return m
def build(self):
'''
Callable method for Block construction.
'''
super(NaClParameterData, self).build()
self._state_block_class = NaClStateBlock
# components
self.H2O = Solvent()
self.NaCl = Solute()
# phases
self.Liq = LiquidPhase()
# reference
# this package is developed from Bartholomew & Mauter (2019) https://doi.org/10.1016/j.memsci.2018.11.067
# the enthalpy calculations are from Sharqawy et al. (2010) http://dx.doi.org/10.5004/dwt.2010.1079
# molecular weight
mw_comp_data = {'H2O': 18.01528E-3, 'NaCl': 58.44E-3}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
units=pyunits.kg / pyunits.mol,
doc="Molecular weight kg/mol")
# mass density parameters, eq 4 in Bartholomew
dens_mass_param_dict = {'0': 995, '1': 756}
self.dens_mass_param = Var(dens_mass_param_dict.keys(),
domain=Reals,
initialize=dens_mass_param_dict,
units=pyunits.kg / pyunits.m**3,
doc='Mass density parameters')
# dynamic viscosity parameters, eq 5 in Bartholomew
visc_d_param_dict = {'0': 9.80E-4, '1': 2.15E-3}
self.visc_d_param = Var(visc_d_param_dict.keys(),
domain=Reals,
initialize=visc_d_param_dict,
units=pyunits.Pa * pyunits.s,
doc='Dynamic viscosity parameters')
# diffusivity parameters, eq 6 in Bartholomew
diffus_param_dict = {
'0': 1.51e-9,
'1': -2.00e-9,
'2': 3.01e-8,
'3': -1.22e-7,
'4': 1.53e-7
}
self.diffus_param = Var(diffus_param_dict.keys(),
domain=Reals,
initialize=diffus_param_dict,
units=pyunits.m**2 / pyunits.s,
doc='Dynamic viscosity parameters')
# osmotic coefficient parameters, eq. 3b in Bartholomew
osm_coeff_param_dict = {'0': 0.918, '1': 8.89e-2, '2': 4.92}
self.osm_coeff_param = Var(osm_coeff_param_dict.keys(),
domain=Reals,
initialize=osm_coeff_param_dict,
units=pyunits.dimensionless,
doc='Osmotic coefficient parameters')
# TODO: update for NaCl solution, relationship from Sharqawy is for seawater
# specific enthalpy parameters, eq. 55 and 43 in Sharqawy (2010)
self.enth_mass_param_A1 = Var(within=Reals,
initialize=124.790,
units=pyunits.J / pyunits.kg,
doc='Specific enthalpy parameter A1')
self.enth_mass_param_A2 = Var(within=Reals,
initialize=4203.075,
units=(pyunits.J / pyunits.kg) *
pyunits.K**-1,
doc='Specific enthalpy parameter A2')
self.enth_mass_param_A3 = Var(within=Reals,
initialize=-0.552,
units=(pyunits.J / pyunits.kg) *
pyunits.K**-2,
doc='Specific enthalpy parameter A3')
self.enth_mass_param_A4 = Var(within=Reals,
initialize=0.004,
units=(pyunits.J / pyunits.kg) *
pyunits.K**-3,
doc='Specific enthalpy parameter A4')
self.enth_mass_param_B1 = Var(within=Reals,
initialize=27062.623,
units=pyunits.dimensionless,
doc='Specific enthalpy parameter B1')
self.enth_mass_param_B2 = Var(within=Reals,
initialize=4835.675,
units=pyunits.dimensionless,
doc='Specific enthalpy parameter B2')
# traditional parameters are the only Vars currently on the block and should be fixed
for v in self.component_objects(Var):
v.fix()
# ---default scaling---
self.set_default_scaling('temperature', 1e-2)
self.set_default_scaling('pressure', 1e-6)
self.set_default_scaling('dens_mass_phase', 1e-3, index='Liq')
self.set_default_scaling('visc_d_phase', 1e3, index='Liq')
self.set_default_scaling('diffus_phase', 1e9, index='Liq')
self.set_default_scaling('osm_coeff', 1e0)
self.set_default_scaling('enth_mass_phase', 1e-5, index='Liq')
def build(self):
'''
Callable method for Block construction.
'''
super(DSPMDEParameterData, self).build()
self._state_block_class = DSPMDEStateBlock
# components
self.H2O = Solvent()
for j in self.config.solute_list:
self.add_component(str(j), Solute())
# phases
self.Liq = LiquidPhase()
# reference
# Todo: enter any relevant references
# TODO: consider turning parameters into variables for future param estimation
# molecular weight
self.mw_comp = Param(
self.component_list,
mutable=True,
default=18e-3,
initialize=self.config.mw_data,
units=pyunits.kg/pyunits.mol,
doc="Molecular weight")
# Stokes radius
self.radius_stokes_comp = Param(
self.solute_set,
mutable=True,
default=1e-10,
initialize=self.config.stokes_radius_data,
units=pyunits.m,
doc="Stokes radius of solute")
self.diffus_phase_comp = Param(
self.phase_list,
self.solute_set,
mutable=True,
default=1e-9,
initialize=self.config.diffusivity_data,
units=pyunits.m ** 2 * pyunits.s ** -1,
doc="Bulk diffusivity of ion")
self.visc_d_phase = Param(
self.phase_list,
mutable=True,
default=1e-3,
initialize=1e-3, #TODO:revisit- assuming ~ 1e-3 Pa*s for pure water
units=pyunits.Pa * pyunits.s,
doc="Fluid viscosity")
# Ion charge
self.charge_comp = Param(
self.solute_set,
mutable=True,
default=1,
initialize=self.config.charge,
units=pyunits.dimensionless,
doc="Ion charge")
# Dielectric constant of water
self.dielectric_constant = Param(
mutable=True,
default=80.4,
initialize=80.4, #todo: make a variable with parameter values for coefficients in the function of temperature
units=pyunits.dimensionless,
doc="Dielectric constant of water")
# ---default scaling---
self.set_default_scaling('temperature', 1e-2)
self.set_default_scaling('pressure', 1e-6)
self.set_default_scaling('dens_mass_phase', 1e-3, index='Liq')
self.set_default_scaling('visc_d_phase', 1e3, index='Liq')