def _get_param(self, name: str):
"""Helper method to convert data stored in a DMF resource into a Pyomo rule.
The intermediate form, :class:`TidyUnitData`, is constructed from the data
stored in the JSON of the DMF resource.
Args:
name: Primary alias of DMF resource with stored data.
Returns:
function for `initialize` keyword of `Param` class constructor.
Raises:
KeyError: Resource not found
ValueError: Data in resource is missing or malformed
Side-effects:
For future reference, the resource itself is stored in an instance dict
called `self._property_data` where the keys are the parameter names and
the values are instances of :class:`idaes.dmf.resource.Resource`.
"""
r = _dmf.find_one(name=name)
if not hasattr(r, "data"):
raise KeyError(f"No resource named {name} was found")
try:
dframe = TidyUnitData(r.data)
except ValueError as err:
raise ValueError(f"While extracting data for {name}: {err}")
self._property_resources[name] = r
return extract_data(dframe.param_data)
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 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 build(self):
'''
Callable method for Block construction.
'''
super(NaClParameterData, self).build()
self.state_block_class = IdealStateBlock
self.component_list = Set(initialize=['H2O', 'NaCl'])
self.phase_list = Set(initialize=['Liq'], ordered=True)
# List of components in each phase (optional)
self.phase_comp = {"Liq": self.component_list}
# Source: google
mw_comp_data = {'H2O': 18.0E-3, 'NaCl': 58.4E-3}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight Kg/mol")
def build(self):
'''
Callable method for Block construction.
'''
super(HDAParameterData, self).build()
self.state_block_class = IdealStateBlock
self.component_list = Set(
initialize=['benzene', 'toluene', 'hydrogen', 'methane'])
self.phase_list = Set(initialize=['Liq', 'Vap'], ordered=True)
# List of components in each phase (optional)
self.phase_comp = {
"Liq": self.component_list,
"Vap": self.component_list
}
# List of phase equilibrium index
self.phase_equilibrium_idx = Set(initialize=[1, 2, 3, 4, 5])
self.phase_equilibrium_list = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")],
3: ["hydrogen", ("Vap", "Liq")],
4: ["methane", ("Vap", "Liq")],
5: ["diphenyl", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_ref = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]')
self.temperature_ref = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_crit_data = {
'benzene': 48.9e5,
'toluene': 41e5,
'hydrogen': 12.9e5,
'methane': 46e5,
'diphenyl': 38.5e5
}
self.pressure_crit = Param(self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_crit_data),
doc='Critical pressure [Pa]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
temperature_crit_data = {
'benzene': 562.2,
'toluene': 591.8,
'hydrogen': 33.0,
'methane': 190.4,
'diphenyl': 789
}
self.temperature_crit = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_crit_data),
doc='Critical temperature [K]')
# Gas Constant
self.gas_const = Param(within=NonNegativeReals,
mutable=False,
default=8.314,
doc='Gas Constant [J/mol.K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
mw_comp_data = {
'benzene': 78.1136E-3,
'toluene': 92.1405E-3,
'hydrogen': 2.016e-3,
'methane': 16.043e-3,
'diphenyl': 154.212e-4
}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight Kg/mol")
# Constants for liquid densities
# Source: Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
dens_liq_data = {
('benzene', '1'): 1.0162,
('benzene', '2'): 0.2655,
('benzene', '3'): 562.16,
('benzene', '4'): 0.28212,
('toluene', '1'): 0.8488,
('toluene', '2'): 0.26655,
('toluene', '3'): 591.8,
('toluene', '4'): 0.2878,
('hydrogen', '1'): 5.414,
('hydrogen', '2'): 0.34893,
('hydrogen', '3'): 33.19,
('hydrogen', '4'): 0.2706,
('methane', '1'): 2.9214,
('methane', '2'): 0.28976,
('methane', '3'): 190.56,
('methane', '4'): 0.28881,
('diphenyl', '1'): 0.5039,
('diphenyl', '2'): 0.25273,
('diphenyl', '3'): 789.26,
('diphenyl', '4'): 0.281
}
self.dens_liq_params = Param(
self.component_list, ['1', '2', '3', '4'],
mutable=False,
initialize=extract_data(dens_liq_data),
doc="Parameters to compute liquid densities")
# Boiling point at standard pressure
# Source: Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
bp_data = {
('benzene'): 353.25,
('toluene'): 383.95,
('hydrogen'): 20.45,
('methane'): 111.75,
('diphenyl'): 528.05
}
self.temperature_boil = Param(
self.component_list,
mutable=False,
initialize=extract_data(bp_data),
doc="Pure component boiling points at standard pressure [K]")
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
# Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
cp_ig_data = {
('Liq', 'benzene', '1'): 1.29E5,
('Liq', 'benzene', '2'): -1.7E2,
('Liq', 'benzene', '3'): 6.48E-1,
('Liq', 'benzene', '4'): 0,
('Liq', 'benzene', '5'): 0,
('Vap', 'benzene', '1'): -3.392E1,
('Vap', 'benzene', '2'): 4.739E-1,
('Vap', 'benzene', '3'): -3.017E-4,
('Vap', 'benzene', '4'): 7.130E-8,
('Vap', 'benzene', '5'): 0,
('Liq', 'toluene', '1'): 1.40E5,
('Liq', 'toluene', '2'): -1.52E2,
('Liq', 'toluene', '3'): 6.95E-1,
('Liq', 'toluene', '4'): 0,
('Liq', 'toluene', '5'): 0,
('Vap', 'toluene', '1'): -2.435E1,
('Vap', 'toluene', '2'): 5.125E-1,
('Vap', 'toluene', '3'): -2.765E-4,
('Vap', 'toluene', '4'): 4.911E-8,
('Vap', 'toluene', '5'): 0,
('Liq', 'hydrogen', '1'): 0, # 6.6653e1,
('Liq', 'hydrogen', '2'): 0, # 6.7659e3,
('Liq', 'hydrogen', '3'): 0, # -1.2363e2,
('Liq', 'hydrogen', '4'): 0, # 4.7827e2, # Eqn 2
('Liq', 'hydrogen', '5'): 0,
('Vap', 'hydrogen', '1'): 2.714e1,
('Vap', 'hydrogen', '2'): 9.274e-3,
('Vap', 'hydrogen', '3'): -1.381e-5,
('Vap', 'hydrogen', '4'): 7.645e-9,
('Vap', 'hydrogen', '5'): 0,
('Liq', 'methane', '1'): 0, # 6.5708e1,
('Liq', 'methane', '2'): 0, # 3.8883e4,
('Liq', 'methane', '3'): 0, # -2.5795e2,
('Liq', 'methane', '4'): 0, # 6.1407e2, # Eqn 2
('Liq', 'methane', '5'): 0,
('Vap', 'methane', '1'): 1.925e1,
('Vap', 'methane', '2'): 5.213e-2,
('Vap', 'methane', '3'): 1.197e-5,
('Vap', 'methane', '4'): -1.132e-8,
('Vap', 'methane', '5'): 0,
('Liq', 'diphenyl', '1'): 1.2177e5,
('Liq', 'diphenyl', '2'): 4.2930e2,
('Liq', 'diphenyl', '3'): 0,
('Liq', 'diphenyl', '4'): 0,
('Liq', 'diphenyl', '5'): 0,
('Vap', 'diphenyl', '1'): -9.707e1,
('Vap', 'diphenyl', '2'): 1.106e0,
('Vap', 'diphenyl', '3'): -8.855e-4,
('Vap', 'diphenyl', '4'): 2.790e-7,
('Vap', 'diphenyl', '5'): 0
}
self.cp_ig = Param(self.phase_list,
self.component_list, ['1', '2', '3', '4', '5'],
mutable=False,
initialize=extract_data(cp_ig_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
# fitted to Antoine form
# H2, Methane from NIST webbook
pressure_sat_coeff_data = {
('benzene', 'A'): 4.202,
('benzene', 'B'): 1322,
('benzene', 'C'): -38.56,
('toluene', 'A'): 4.216,
('toluene', 'B'): 1435,
('toluene', 'C'): -43.33,
('hydrogen', 'A'): 3.543,
('hydrogen', 'B'): 99.40,
('hydrogen', 'C'): 7.726,
('methane', 'A'): 3.990,
('methane', 'B'): 443.0,
('methane', 'C'): -0.49,
('diphenyl', 'A'): 4.345,
('diphenyl', 'B'): 1988,
('diphenyl', 'C'): -70.82
}
self.pressure_sat_coeff = Param(
self.component_list, ['A', 'B', 'C'],
mutable=False,
initialize=extract_data(pressure_sat_coeff_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
dh_vap = {
'benzene': 3.387e4,
'toluene': 3.8262e4,
'hydrogen': 0,
'methane': 0,
"diphenyl": 6.271e4
}
self.dh_vap = Param(self.component_list,
mutable=False,
initialize=extract_data(dh_vap),
doc="heat of vaporization")
def build(self):
'''
Callable method for Block construction.
'''
super(MethaneParameterData, self).build()
# Component list - a list of component identifiers
self.H2 = Component()
self.N2 = Component()
self.O2 = Component()
self.CH4 = Component()
self.CO = Component()
self.CO2 = Component()
self.H2O = Component()
self.NH3 = Component()
# List of all chemical elements that constitute the chemical species
self.element_list = Set(initialize=['H', 'N', 'O', 'C'])
# Elemental composition of all species
self.element_comp = {
'H2': {
'H': 2,
'N': 0,
'O': 0,
'C': 0
},
'N2': {
'H': 0,
'N': 2,
'O': 0,
'C': 0
},
'O2': {
'H': 0,
'N': 0,
'O': 2,
'C': 0
},
'CH4': {
'H': 4,
'N': 0,
'O': 0,
'C': 1
},
'CO': {
'H': 0,
'N': 0,
'O': 1,
'C': 1
},
'CO2': {
'H': 0,
'N': 0,
'O': 2,
'C': 1
},
'H2O': {
'H': 2,
'N': 0,
'O': 1,
'C': 0
},
'NH3': {
'H': 3,
'N': 1,
'O': 0,
'C': 0
}
}
# Thermodynamic reference state
self.pressure_reference = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]',
units=pyunits.Pa)
self.temperature_reference = Param(mutable=True,
default=1500,
doc='Reference temperature [K]',
units=pyunits.K)
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
Cp_Vap_A_data = {
('CH4'): 1.925e1,
('CO'): 3.087e1,
('CO2'): 1.980e1,
('H2'): 2.714e1,
('H2O'): 3.224e1,
('N2'): 3.115e1,
('NH3'): 2.731e1,
('O2'): 2.811e1
}
Cp_Vap_B_data = {
('CH4'): 5.213e-2,
('CO'): -1.285e-2,
('CO2'): 7.344e-2,
('H2'): 9.274e-3,
('H2O'): 1.924e-3,
('N2'): -1.357e-2,
('NH3'): 2.383e-2,
('O2'): -3.680e-6
}
Cp_Vap_C_data = {
('CH4'): 1.197e-5,
('CO'): 2.789e-5,
('CO2'): -5.602e-5,
('H2'): -1.381e-5,
('H2O'): 1.055e-5,
('N2'): 2.680e-5,
('NH3'): 1.707e-5,
('O2'): 1.746e-5
}
Cp_Vap_D_data = {
('CH4'): -1.132e-8,
('CO'): -1.272e-8,
('CO2'): 1.715e-8,
('H2'): 7.645e-9,
('H2O'): -3.596e-9,
('N2'): -1.168e-8,
('NH3'): -1.185e-8,
('O2'): -1.065e-8
}
Cp_Vap_E_data = {
('CH4'): 0,
('CO'): 0,
('CO2'): 0,
('H2'): 0,
('H2O'): 0,
('N2'): 0,
('NH3'): 0,
('O2'): 0
}
self.cp_mol_vap_comp_coeff_A = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K,
doc="Vapor phase Cp parameter A",
initialize=extract_data(Cp_Vap_A_data))
self.cp_mol_vap_comp_coeff_B = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**2,
doc="Vapor phase Cp parameter B",
initialize=extract_data(Cp_Vap_B_data))
self.cp_mol_vap_comp_coeff_C = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**3,
doc="Vapor phase Cp parameter C",
initialize=extract_data(Cp_Vap_C_data))
self.cp_mol_vap_comp_coeff_D = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**4,
doc="Vapor phase Cp parameter D",
initialize=extract_data(Cp_Vap_D_data))
self.cp_mol_vap_comp_coeff_E = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**5,
doc="Vapor phase Cp parameter E",
initialize=extract_data(Cp_Vap_E_data))
# Source: NIST Webbook, 9th October 2019
dh_form = {
("Vap", "CH4"): -74600,
("Vap", "CO"): -110530,
("Vap", "CO2"): -393520,
("Vap", "H2"): 0,
("Vap", "H2O"): -241830,
("Vap", "N2"): 0,
("Vap", "NH3"): -45900,
("Vap", "O2"): 0
}
self.dh_form = Param(self.phase_list,
self.component_list,
mutable=False,
initialize=extract_data(dh_form),
doc="Heats of formation (J/mol)",
units=pyunits.J / pyunits.mol)
# Source: NIST Webbook, 9th October 2019
ds_form = {
("Vap", "CH4"): 186.25,
("Vap", "CO"): 197.66,
("Vap", "CO2"): 213.79,
("Vap", "H2"): 130.68,
("Vap", "H2O"): 188.84,
("Vap", "N2"): 191.61,
("Vap", "NH3"): 192.77,
("Vap", "O2"): 205.15
}
self.ds_form = Param(self.phase_list,
self.component_list,
mutable=False,
initialize=extract_data(ds_form),
doc="Entropies of formation (J/mol.K)",
units=pyunits.J / pyunits.mol / pyunits.K)
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(ETOHParameterData, self).build()
self._state_block_class = IdealStateBlock
self.ethanol = Component()
self.water = Component()
self.CO2 = Component()
#self.hydrogen = Component()
self.Liq = LiquidPhase()
self.Vap = VaporPhase()
# List of components in each phase (optional)
self.phase_comp = {
"Liq": self.component_list,
"Vap": self.component_list
}
# List of phase equilibrium index
self.phase_equilibrium_idx = Set(initialize=[1, 2, 3])
self.phase_equilibrium_list = \
{1: ["ethanol", ("Vap", "Liq")], #
2: ["water", ("Vap", "Liq")],
3: ["CO2", ("Vap", "Liq")]}
#4: ["methane", ("Vap", "Liq")],
#5: ["diphenyl", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_ref = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]')
self.temperature_ref = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_crit_data = {'ethanol': 63e5, 'water': 220.5e5, 'CO2': 73.8e5}
self.pressure_crit = Param(self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_crit_data),
doc='Critical pressure [Pa]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
temperature_crit_data = {
'ethanol': 515.15,
'water': 647.15,
'CO2': 304.34
}
self.temperature_crit = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_crit_data),
doc='Critical temperature [K]')
# Gas Constant
self.gas_const = Param(within=NonNegativeReals,
mutable=False,
default=8.314,
doc='Gas Constant [J/mol.K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
mw_comp_data = {
'ethanol': 46.07E-3,
'water': 18.02E-3,
'CO2': 44.01e-3
}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight Kg/mol")
# Constants for liquid densities
# Source: Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
dens_liq_data = {
('ethanol', '1'): 1.048, #todo
('ethanol', '2'): 0.27627,
('ethanol', '3'): 513.92,
('ethanol', '4'): 0.2331,
('water', '1'): 5.459,
('water', '2'): 0.30542,
('water', '3'): 647.13,
('water', '4'): 0.081,
('CO2', '1'): 2.768,
('CO2', '2'): 0.26212,
('CO2', '3'): 304.21,
('CO2', '4'): 0.2908
}
self.dens_liq_params = Param(
self.component_list, ['1', '2', '3', '4'],
mutable=False,
initialize=extract_data(dens_liq_data),
doc="Parameters to compute liquid densities")
# Boiling point at standard pressure
# Source: Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
bp_data = {('ethanol'): 351.52, ('water'): 373.15, ('CO2'): 194.69}
self.temperature_boil = Param(
self.component_list,
mutable=False,
initialize=extract_data(bp_data),
doc="Pure component boiling points at standard pressure [K]")
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
# Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
# Unit: J/kmol-K
cp_ig_data = {
('Liq', 'ethanol', '1'): 1.2064E5, #todo
('Liq', 'ethanol', '2'): -1.3963E2,
('Liq', 'ethanol', '3'): -3.0341E-2,
('Liq', 'ethanol', '4'): 2.0386E-3,
('Liq', 'ethanol', '5'): 0,
('Vap', 'ethanol', '1'): 36.548344E3,
('Vap', 'ethanol', '2'): 5.221192,
('Vap', 'ethanol', '3'): 0.46109444,
('Vap', 'ethanol', '4'): -0.000583975,
('Vap', 'ethanol', '5'): 2.20986E-07,
('Liq', 'water', '1'): 2.7637E5, #reference: toluene 1.40e5
('Liq', 'water', '2'): -2.0901E3,
('Liq', 'water', '3'): 8.1250,
('Liq', 'water', '4'): -1.4116E-2,
('Liq', 'water', '5'): 9.3701E-6,
('Vap', 'water', '1'): 3.654E4,
('Vap', 'water', '2'): -34.802404,
('Vap', 'water', '3'): -0.1168117,
('Vap', 'water', '4'): -0.000130031,
('Vap', 'water', '5'): 5.25445E-08,
('Liq', 'CO2', '1'): -8.3043E6, # 6.6653e1,
('Liq', 'CO2', '2'): 1.0437E5, # 6.7659e3,
('Liq', 'CO2', '3'): -4.3333E2, # -1.2363e2,
('Liq', 'CO2', '4'): 6.0042E-1, # 4.7827e2, # Eqn 2
('Liq', 'CO2', '5'): 0,
('Vap', 'CO2', '1'): 27095.326,
('Vap', 'CO2', '2'): 11.273784,
('Vap', 'CO2', '3'): 0.12487628,
('Vap', 'CO2', '4'): -0.000197374,
('Vap', 'CO2', '5'): 8.77958E-08
}
self.cp_ig = Param(self.phase_list,
self.component_list, ['1', '2', '3', '4', '5'],
mutable=False,
initialize=extract_data(cp_ig_data),
doc="parameters to compute Cp_comp")
# Source: NIST
# fitted to Antoine form
# Unit: Pvp [bar] -> unit conversion later
pressure_sat_coeff_data = {
('ethanol', 'A'): 5.24677,
('ethanol', 'B'): 1598.673,
('ethanol', 'C'): -46.424,
('water', 'A'): 5.40221,
('water', 'B'): 1838.675,
('water', 'C'): -31.737,
('CO2', 'A'): 6.812,
('CO2', 'B'): 1302,
('CO2', 'C'): -3.494
}
self.pressure_sat_coeff = Param(
self.component_list, ['A', 'B', 'C'],
mutable=False,
initialize=extract_data(pressure_sat_coeff_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
dh_vap = {'ethanol': 42.4e3, 'water': 43.86e3, 'CO2': 16.5e3}
self.dh_vap = Param(self.component_list,
mutable=False,
initialize=extract_data(dh_vap),
doc="heat of vaporization")
def build(self):
'''
Callable method for Block construction.
'''
super(BTXParameterData, self).build()
self.component_list_master = Set(
initialize=['benzene', 'toluene', 'o-xylene'])
# Component list - a list of component identifiers
# NOTE: User needs to update this list; can be a subset or
# equal to the master component list
self.component_list = Set(initialize=['benzene', 'toluene'])
# List of components in each phase (optional)
self.phase_comp = {
"Liq": self.component_list,
"Vap": self.component_list
}
# List of phase equilibrium index
self.phase_equilibrium_idx_master = Set(initialize=[1, 2, 3])
self.phase_equilibrium_idx = Set(initialize=[1, 2])
self.phase_equilibrium_list_master = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")],
3: ["o-xylene", ("Vap", "Liq")]}
self.phase_equilibrium_list = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_ref = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]')
self.temperature_ref = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_crit_data = {
'benzene': 48.9e5,
'toluene': 41e5,
'o-xylene': 37.3e5
}
self.pressure_crit = Param(self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_crit_data),
doc='Critical pressure [Pa]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
temperature_crit_data = {
'benzene': 562.2,
'toluene': 591.8,
'o-xylene': 630.3
}
self.temperature_crit = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_crit_data),
doc='Critical temperature [K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
mw_comp_data = {
'benzene': 78.1136E-3,
'toluene': 92.1405E-3,
'o-xylene': 106.167e-3
}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight Kg/mol")
# Constants for liquid densities
# Source: Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
dens_liq_data = {
('benzene', '1'): 1.0162,
('benzene', '2'): 0.2655,
('benzene', '3'): 562.16,
('benzene', '4'): 0.28212,
('toluene', '1'): 0.8488,
('toluene', '2'): 0.26655,
('toluene', '3'): 591.8,
('toluene', '4'): 0.2878,
('o-xylene', '1'): 0.69883,
('o-xylene', '2'): 0.26113,
('o-xylene', '3'): 630.33,
('o-xylene', '4'): 0.27429
}
self.dens_liq_params = Param(
self.component_list, ['1', '2', '3', '4'],
mutable=False,
initialize=extract_data(dens_liq_data),
doc="Parameters to compute liquid densities")
# Boiling point at standard pressure
# Source: Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
bp_data = {
('benzene'): 353.25,
('toluene'): 383.95,
('o-xylene'): 417.15
}
self.temperature_boil = Param(
self.component_list,
mutable=False,
initialize=extract_data(bp_data),
doc="Pure component boiling points at standard pressure [K]")
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
# Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
cp_ig_data = {
('Liq', 'benzene', '1'): 1.29E5,
('Liq', 'benzene', '2'): -1.7E2,
('Liq', 'benzene', '3'): 6.48E-1,
('Liq', 'benzene', '4'): 0,
('Liq', 'benzene', '5'): 0,
('Vap', 'benzene', '1'): -3.392E1,
('Vap', 'benzene', '2'): 4.739E-1,
('Vap', 'benzene', '3'): -3.017E-4,
('Vap', 'benzene', '4'): 7.130E-8,
('Vap', 'benzene', '5'): 0,
('Liq', 'toluene', '1'): 1.40E5,
('Liq', 'toluene', '2'): -1.52E2,
('Liq', 'toluene', '3'): 6.95E-1,
('Liq', 'toluene', '4'): 0,
('Liq', 'toluene', '5'): 0,
('Vap', 'toluene', '1'): -2.435E1,
('Vap', 'toluene', '2'): 5.125E-1,
('Vap', 'toluene', '3'): -2.765E-4,
('Vap', 'toluene', '4'): 4.911E-8,
('Vap', 'toluene', '5'): 0,
('Liq', 'o-xylene', '1'): 3.65e4,
('Liq', 'o-xylene', '2'): 1.0175e3,
('Liq', 'o-xylene', '3'): -2.63,
('Liq', 'o-xylene', '4'): 3.02e-3,
('Liq', 'o-xylene', '5'): 0,
('Vap', 'o-xylene', '1'): -1.585e-1,
('Vap', 'o-xylene', '2'): 5.962e-1,
('Vap', 'o-xylene', '3'): -3.443e-4,
('Vap', 'o-xylene', '4'): 7.528E-8,
('Vap', 'o-xylene', '5'): 0
}
self.cp_ig = Param(self.phase_list,
self.component_list, ['1', '2', '3', '4', '5'],
mutable=False,
initialize=extract_data(cp_ig_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_sat_coeff_data = {
('benzene', 'A'): 4.202,
('benzene', 'B'): 1322,
('benzene', 'C'): -38.56,
('toluene', 'A'): 4.216,
('toluene', 'B'): 1435,
('toluene', 'C'): -43.33,
('o-xylene', 'A'): 4.233,
('o-xylene', 'B'): 1548,
('o-xylene', 'C'): -51.65
}
self.pressure_sat_coeff = Param(
self.component_list, ['A', 'B', 'C'],
mutable=False,
initialize=extract_data(pressure_sat_coeff_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
dh_vap = {
'benzene': 3.377e4,
'toluene': 3.8262e4,
'o-xylene': 4.34584e4
}
self.dh_vap = Param(self.component_list,
mutable=False,
initialize=extract_data(dh_vap),
doc="heat of vaporization")
def build(self):
'''
Callable method for Block construction.
'''
super(BTXParameterData, self).build()
self.component_list_master = Set(
initialize=['benzene', 'toluene', 'o-xylene'])
# Component list - a list of component identifiers
# NOTE: User needs to update this list; can be a subset or
# equal to the master component list
self.component_list = Set(initialize=['benzene', 'toluene'])
# List of components in each phase (optional)
self.phase_comp = {
"Liq": self.component_list,
"Vap": self.component_list
}
# List of phase equilibrium index
self.phase_equilibrium_idx_master = Set(initialize=[1, 2, 3])
self.phase_equilibrium_idx = Set(initialize=[1, 2])
self.phase_equilibrium_list_master = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")],
3: ["o-xylene", ("Vap", "Liq")]}
self.phase_equilibrium_list = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_reference = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]')
self.temperature_reference = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_critical_data = {
'benzene': 48.9e5,
'toluene': 41e5,
'o-xylene': 37.3e5
}
self.pressure_critical = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_critical_data),
doc='Critical pressure [Pa]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
temperature_critical_data = {
'benzene': 562.2,
'toluene': 591.8,
'o-xylene': 630.3
}
self.temperature_critical = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_critical_data),
doc='Critical temperature [K]')
# Gas Constant
self.gas_const = Param(within=NonNegativeReals,
mutable=False,
default=8.314,
doc='Gas Constant [J/mol.K]')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
mw_comp_data = {
'benzene': 78.1136E-3,
'toluene': 92.1405E-3,
'o-xylene': 106.167e-3
}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight Kg/mol")
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
# Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
CpIG_data = {
('Liq', 'benzene', 'A'): 1.29E5,
('Liq', 'benzene', 'B'): -1.7E2,
('Liq', 'benzene', 'C'): 6.48E-1,
('Liq', 'benzene', 'D'): 0,
('Liq', 'benzene', 'E'): 0,
('Vap', 'benzene', 'A'): -3.392E1,
('Vap', 'benzene', 'B'): 4.739E-1,
('Vap', 'benzene', 'C'): -3.017E-4,
('Vap', 'benzene', 'D'): 7.130E-8,
('Vap', 'benzene', 'E'): 0,
('Liq', 'toluene', 'A'): 1.40E5,
('Liq', 'toluene', 'B'): -1.52E2,
('Liq', 'toluene', 'C'): 6.95E-1,
('Liq', 'toluene', 'D'): 0,
('Liq', 'toluene', 'E'): 0,
('Vap', 'toluene', 'A'): -2.435E1,
('Vap', 'toluene', 'B'): 5.125E-1,
('Vap', 'toluene', 'C'): -2.765E-4,
('Vap', 'toluene', 'D'): 4.911E-8,
('Vap', 'toluene', 'E'): 0,
('Liq', 'o-xylene', 'A'): 3.65e4,
('Liq', 'o-xylene', 'B'): 1.0175e3,
('Liq', 'o-xylene', 'C'): -2.63,
('Liq', 'o-xylene', 'D'): 3.02e-3,
('Liq', 'o-xylene', 'E'): 0,
('Vap', 'o-xylene', 'A'): -1.585e-1,
('Vap', 'o-xylene', 'B'): 5.962e-1,
('Vap', 'o-xylene', 'C'): -3.443e-4,
('Vap', 'o-xylene', 'D'): 7.528E-8,
('Vap', 'o-xylene', 'E'): 0
}
self.CpIG = Param(self.phase_list,
self.component_list, ['A', 'B', 'C', 'D', 'E'],
mutable=False,
initialize=extract_data(CpIG_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_sat_coeff_data = {
('benzene', 'A'): -6.98273,
('benzene', 'B'): 1.33213,
('benzene', 'C'): -2.62863,
('benzene', 'D'): -3.33399,
('toluene', 'A'): -7.28607,
('toluene', 'B'): 1.38091,
('toluene', 'C'): -2.83433,
('toluene', 'D'): -2.79168,
('o-xylene', 'A'): -7.53357,
('o-xylene', 'B'): 1.40968,
('o-xylene', 'C'): -3.10985,
('o-xylene', 'D'): -2.85992
}
self.pressure_sat_coeff = Param(
self.component_list, ['A', 'B', 'C', 'D'],
mutable=False,
initialize=extract_data(pressure_sat_coeff_data),
doc="parameters to compute Cp_comp")
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
dh_vap = {
'benzene': 3.377e4,
'toluene': 3.8262e4,
'o-xylene': 4.34584e4
}
self.dh_vap = Param(self.component_list,
mutable=False,
initialize=extract_data(dh_vap),
doc="heat of vaporization (J/mol)")
def build(self):
'''
Callable method for Block construction.
'''
self.component_list_master = Set(
initialize=['benzene', 'toluene', 'o-xylene'])
# Create component objects
# NOTE: User needs to update this list; can be a subset or
# equal to the master component list
self.benzene = Component()
self.toluene = Component()
super(BTXParameterData, self).build()
# List of phase equilibrium index
self.phase_equilibrium_idx_master = Set(initialize=[1, 2, 3])
self.phase_equilibrium_idx = Set(initialize=[1, 2])
self.phase_equilibrium_list_master = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")],
3: ["o-xylene", ("Vap", "Liq")]}
self.phase_equilibrium_list = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_reference = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]',
units=pyunits.Pa)
self.temperature_reference = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]',
units=pyunits.K)
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_critical_data = {
'benzene': 48.9e5,
'toluene': 41e5,
'o-xylene': 37.3e5
}
self.pressure_critical = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_critical_data),
doc='Critical pressure [Pa]',
units=pyunits.Pa)
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
temperature_critical_data = {
'benzene': 562.2,
'toluene': 591.8,
'o-xylene': 630.3
}
self.temperature_critical = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_critical_data),
doc='Critical temperature [K]',
units=pyunits.K)
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
mw_comp_data = {
'benzene': 78.1136E-3,
'toluene': 92.1405E-3,
'o-xylene': 106.167e-3
}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight kg/mol",
units=pyunits.kg / pyunits.mol)
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
# Perry's Chemical Engineers Handbook
# - Robert H. Perry (Cp_liq)
Cp_Liq_A_data = {
('benzene'): 1.29E5,
('toluene'): 1.40E5,
('o-xylene'): 3.65e4
}
Cp_Liq_B_data = {
('benzene'): -1.7E2,
('toluene'): -1.52E2,
('o-xylene'): 1.0175e3
}
Cp_Liq_C_data = {
('benzene'): 6.48E-1,
('toluene'): 6.95E-1,
('o-xylene'): -2.63
}
Cp_Liq_D_data = {('benzene'): 0, ('toluene'): 0, ('o-xylene'): 3.02e-3}
Cp_Liq_E_data = {('benzene'): 0, ('toluene'): 0, ('o-xylene'): 0}
self.cp_mol_liq_comp_coeff_A = Param(
self.component_list,
units=pyunits.J / pyunits.kmol / pyunits.K,
doc="Liquid phase Cp parameter A",
initialize=extract_data(Cp_Liq_A_data))
self.cp_mol_liq_comp_coeff_B = Param(
self.component_list,
units=pyunits.J / pyunits.kmol / pyunits.K**2,
doc="Liquid phase Cp parameter B",
initialize=extract_data(Cp_Liq_B_data))
self.cp_mol_liq_comp_coeff_C = Param(
self.component_list,
units=pyunits.J / pyunits.kmol / pyunits.K**3,
doc="Liquid phase Cp parameter C",
initialize=extract_data(Cp_Liq_C_data))
self.cp_mol_liq_comp_coeff_D = Param(
self.component_list,
units=pyunits.J / pyunits.kmol / pyunits.K**4,
doc="Liquid phase Cp parameter D",
initialize=extract_data(Cp_Liq_D_data))
self.cp_mol_liq_comp_coeff_E = Param(
self.component_list,
units=pyunits.J / pyunits.kmol / pyunits.K**5,
doc="Liquid phase Cp parameter E",
initialize=extract_data(Cp_Liq_E_data))
Cp_Vap_A_data = {
('benzene'): -3.392E1,
('toluene'): -2.435E1,
('o-xylene'): -1.585e-1
}
Cp_Vap_B_data = {
('benzene'): 4.739E-1,
('toluene'): 5.125E-1,
('o-xylene'): 5.962e-1
}
Cp_Vap_C_data = {
('benzene'): -3.017E-4,
('toluene'): -2.765E-4,
('o-xylene'): -3.443e-4
}
Cp_Vap_D_data = {
('benzene'): 7.130E-8,
('toluene'): 4.911E-8,
('o-xylene'): 7.528E-8
}
Cp_Vap_E_data = {('benzene'): 0, ('toluene'): 0, ('o-xylene'): 0}
self.cp_mol_vap_comp_coeff_A = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K,
doc="Vapor phase Cp parameter A",
initialize=extract_data(Cp_Vap_A_data))
self.cp_mol_vap_comp_coeff_B = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**2,
doc="Vapor phase Cp parameter B",
initialize=extract_data(Cp_Vap_B_data))
self.cp_mol_vap_comp_coeff_C = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**3,
doc="Vapor phase Cp parameter C",
initialize=extract_data(Cp_Vap_C_data))
self.cp_mol_vap_comp_coeff_D = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**4,
doc="Vapor phase Cp parameter D",
initialize=extract_data(Cp_Vap_D_data))
self.cp_mol_vap_comp_coeff_E = Param(
self.component_list,
units=pyunits.J / pyunits.mol / pyunits.K**5,
doc="Vapor phase Cp parameter E",
initialize=extract_data(Cp_Vap_E_data))
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
pressure_sat_coeff_data = {
('benzene', 'A'): -6.98273,
('benzene', 'B'): 1.33213,
('benzene', 'C'): -2.62863,
('benzene', 'D'): -3.33399,
('toluene', 'A'): -7.28607,
('toluene', 'B'): 1.38091,
('toluene', 'C'): -2.83433,
('toluene', 'D'): -2.79168,
('o-xylene', 'A'): -7.53357,
('o-xylene', 'B'): 1.40968,
('o-xylene', 'C'): -3.10985,
('o-xylene', 'D'): -2.85992
}
self.pressure_sat_coeff = Param(
self.component_list, ['A', 'B', 'C', 'D'],
mutable=False,
initialize=extract_data(pressure_sat_coeff_data),
doc="parameters to compute P_sat")
# Standard heats of formation
# Source: NIST Webbook, https://webbook.nist.gov
# Retrieved 25th September 2019
dh_form_data = {
('Vap', 'benzene'): 82.9e3,
('Vap', 'toluene'): 50.1e3,
('Vap', 'o-xylene'): 19.0e3,
('Liq', 'benzene'): 49.0e3,
('Liq', 'toluene'): 12.0e3,
('Liq', 'o-xylene'): -24.4e3
}
self.dh_form = Param(self.phase_list,
self.component_list,
mutable=False,
initialize=extract_data(dh_form_data),
doc="Standard heats of formation [J/mol]",
units=pyunits.J / pyunits.mol)
# Standard entropy of formation
# Source: Engineering Toolbox, https://www.engineeringtoolbox.com
# o-xylene from NIST Webbook, https://webbook.nist.gov
# Retrieved 9th October, 2019
ds_form_data = {
('Vap', 'benzene'): -269,
('Vap', 'toluene'): -321,
('Vap', 'o-xylene'): -353.6,
('Liq', 'benzene'): -173,
('Liq', 'toluene'): -220,
('Liq', 'o-xylene'): -246
}
self.ds_form = Param(self.phase_list,
self.component_list,
mutable=False,
initialize=extract_data(ds_form_data),
doc="Standard entropy of formation [J/mol.K]",
units=pyunits.J / pyunits.mol / pyunits.K)
def build(self):
'''
Callable method for Block construction.
'''
super(BTParameterData, self).build()
self.cubic_type = CubicEoS.PR
# Add Component objects
self.benzene = Component(
default={"elemental_composition": {
"C": 6,
"H": 6
}})
self.toluene = Component(
default={"elemental_composition": {
"C": 7,
"H": 8
}})
# List of phase equilibrium index
self.phase_equilibrium_idx = Set(initialize=[1, 2])
self.phase_equilibrium_list = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_ref = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]',
units=pyunits.Pa)
self.temperature_ref = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]',
units=pyunits.K)
# Critical Properties
pressure_crit_data = {'benzene': 48.9e5, 'toluene': 41.0e5}
self.pressure_crit = Param(self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_crit_data),
doc='Critical pressure [Pa]',
units=pyunits.Pa)
temperature_crit_data = {'benzene': 562.2, 'toluene': 591.8}
self.temperature_crit = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_crit_data),
doc='Critical temperature [K]',
units=pyunits.K)
# Pitzer acentricity factor
omega_data = {'benzene': 0.212, 'toluene': 0.263}
self.omega = Param(self.component_list,
within=Reals,
mutable=False,
initialize=extract_data(omega_data),
doc='Acentricity Factor')
# Peng-Robinson binary interaction parameters
kappa_data = {
('benzene', 'benzene'): 0.0000,
('benzene', 'toluene'): 0.0000,
('toluene', 'benzene'): 0.0000,
('toluene', 'toluene'): 0.0000
}
self.kappa = Param(self.component_list,
self.component_list,
within=Reals,
mutable=False,
initialize=extract_data(kappa_data),
doc='Peng-Robinson binary interaction parameters')
# Molecular Weights
mw_comp_data = {'benzene': 78.1136E-3, 'toluene': 92.1405E-3}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight kg/mol",
units=pyunits.kg / pyunits.mol)
# Constants for specific heat capacity, enthalpy and entropy
self.cp_mol_ig_comp_coeff_1 = Param(
self.component_list,
mutable=False,
initialize={
'benzene': -3.392E1,
'toluene': -2.435E1
},
doc="Parameter 1 to compute cp_mol_comp",
units=pyunits.J / pyunits.mol / pyunits.K)
self.cp_mol_ig_comp_coeff_2 = Param(
self.component_list,
mutable=False,
initialize={
'benzene': 4.739E-1,
'toluene': 5.125E-1
},
doc="Parameter 2 to compute cp_mol_comp",
units=pyunits.J / pyunits.mol / pyunits.K**2)
self.cp_mol_ig_comp_coeff_3 = Param(
self.component_list,
mutable=False,
initialize={
'benzene': -3.017E-4,
'toluene': -2.765E-4
},
doc="Parameter 3 to compute cp_mol_comp",
units=pyunits.J / pyunits.mol / pyunits.K**3)
self.cp_mol_ig_comp_coeff_4 = Param(
self.component_list,
mutable=False,
initialize={
'benzene': 7.130E-8,
'toluene': 4.911E-8
},
doc="Parameter 4 to compute cp_mol_comp",
units=pyunits.J / pyunits.mol / pyunits.K**4)
# Standard heats of formation
# Source: NIST Webbook, https://webbook.nist.gov
# Retrieved 25th September 2019
dh_form_data = {'benzene': 82.9e3, 'toluene': 50.1e3}
self.enth_mol_form_ref = Param(self.component_list,
mutable=False,
initialize=extract_data(dh_form_data),
doc="Standard heats of formation",
units=pyunits.J / pyunits.mol)
# Standard entropy of formation
# Source: Engineering Toolbox, https://www.engineeringtoolbox.com
# Retrieved 25th September, 2019
ds_form_data = {'benzene': -269, 'toluene': -321}
self.entr_mol_form_ref = Param(self.component_list,
mutable=False,
initialize=extract_data(ds_form_data),
doc="Standard entropy of formation",
units=pyunits.J / pyunits.mol /
pyunits.K)
# Antoine coefficients for ideal vapour (units: bar, K)
# This is needed for initial guesses of bubble and dew points
self.antoine_coeff_A = Param(
self.component_list,
mutable=False,
initialize={
'benzene': 4.202,
'toluene': 4.216
},
doc="Antoine A Parameter to calculate pressure_sat",
units=pyunits.dimensionless)
self.antoine_coeff_B = Param(
self.component_list,
mutable=False,
initialize={
'benzene': 1322,
'toluene': 1435
},
doc="Antoine B Parameter to calculate pressure_sat",
units=pyunits.K)
self.antoine_coeff_C = Param(
self.component_list,
mutable=False,
initialize={
'benzene': -38.56,
'toluene': -43.33
},
doc="Antoine C Parameter to calculate pressure_sat",
units=pyunits.K)
def build(self):
'''
Callable method for Block construction.
'''
super(MethaneParameterData, self).build()
# Component list - a list of component identifiers
self.component_list = Set(initialize=['H2', 'N2', 'O2', 'CH4',
'CO', 'CO2', 'H2O', 'NH3'])
# List of components in each phase (optional)
self.phase_comp = {"Vap": self.component_list}
# List of all chemical elements that constitute the chemical species
self.element_list = Set(initialize=['H', 'N', 'O', 'C'])
# Elemental composition of all species
self.element_comp = {'H2': {'H': 2, 'N': 0, 'O': 0, 'C': 0},
'N2': {'H': 0, 'N': 2, 'O': 0, 'C': 0},
'O2': {'H': 0, 'N': 0, 'O': 2, 'C': 0},
'CH4': {'H': 4, 'N': 0, 'O': 0, 'C': 1},
'CO': {'H': 0, 'N': 0, 'O': 1, 'C': 1},
'CO2': {'H': 0, 'N': 0, 'O': 2, 'C': 1},
'H2O': {'H': 2, 'N': 0, 'O': 1, 'C': 0},
'NH3': {'H': 3, 'N': 1, 'O': 0, 'C': 0}}
# Thermodynamic reference state
self.pressure_reference = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]')
self.temperature_reference = Param(mutable=True,
default=1500,
doc='Reference temperature [K]')
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
CpIG_data = {('Vap', 'CH4', 'A'): 1.925e1,
('Vap', 'CH4', 'B'): 5.213e-2,
('Vap', 'CH4', 'C'): 1.197e-5,
('Vap', 'CH4', 'D'): -1.132e-8,
('Vap', 'CH4', 'E'): 0,
('Vap', 'CO', 'A'): 3.087e1,
('Vap', 'CO', 'B'): -1.285e-2,
('Vap', 'CO', 'C'): 2.789e-5,
('Vap', 'CO', 'D'): -1.272e-8,
('Vap', 'CO', 'E'): 0,
('Vap', 'CO2', 'A'): 1.980e1,
('Vap', 'CO2', 'B'): 7.344e-2,
('Vap', 'CO2', 'C'): -5.602e-5,
('Vap', 'CO2', 'D'): 1.715e-8,
('Vap', 'CO2', 'E'): 0,
('Vap', 'H2', 'A'): 2.714e1,
('Vap', 'H2', 'B'): 9.274e-3,
('Vap', 'H2', 'C'): -1.381e-5,
('Vap', 'H2', 'D'): 7.645e-9,
('Vap', 'H2', 'E'): 0,
('Vap', 'H2O', 'A'): 3.224e1,
('Vap', 'H2O', 'B'): 1.924e-3,
('Vap', 'H2O', 'C'): 1.055e-5,
('Vap', 'H2O', 'D'): -3.596e-9,
('Vap', 'H2O', 'E'): 0,
('Vap', 'N2', 'A'): 3.115e1,
('Vap', 'N2', 'B'): -1.357e-2,
('Vap', 'N2', 'C'): 2.680e-5,
('Vap', 'N2', 'D'): -1.168e-8,
('Vap', 'N2', 'E'): 0,
('Vap', 'NH3', 'A'): 2.731e1,
('Vap', 'NH3', 'B'): 2.383e-2,
('Vap', 'NH3', 'C'): 1.707e-5,
('Vap', 'NH3', 'D'): -1.185e-8,
('Vap', 'NH3', 'E'): 0,
('Vap', 'O2', 'A'): 2.811e1,
('Vap', 'O2', 'B'): -3.680e-6,
('Vap', 'O2', 'C'): 1.746e-5,
('Vap', 'O2', 'D'): -1.065e-8,
('Vap', 'O2', 'E'): 0}
self.CpIG = Param(self.phase_list, self.component_list,
['A', 'B', 'C', 'D', 'E'],
mutable=False,
initialize=extract_data(CpIG_data),
doc="parameters to compute Cp_comp")
# Source: NIST Webbook, 9th October 2019
dh_form = {("Vap", "CH4"): -74600,
("Vap", "CO"): -110530,
("Vap", "CO2"): -393520,
("Vap", "H2"): 0,
("Vap", "H2O"): -241830,
("Vap", "N2"): 0,
("Vap", "NH3"): -45900,
("Vap", "O2"): 0}
self.dh_form = Param(self.phase_list,
self.component_list,
mutable=False,
initialize=extract_data(dh_form),
doc="Heats of formation (J/mol)")
# Source: NIST Webbook, 9th October 2019
ds_form = {("Vap", "CH4"): 186.25,
("Vap", "CO"): 197.66,
("Vap", "CO2"): 213.79,
("Vap", "H2"): 130.68,
("Vap", "H2O"): 188.84,
("Vap", "N2"): 191.61,
("Vap", "NH3"): 192.77,
("Vap", "O2"): 205.15}
self.ds_form = Param(self.phase_list,
self.component_list,
mutable=False,
initialize=extract_data(ds_form),
doc="Entropies of formation (J/mol.K)")
def build(self):
'''
Callable method for Block construction.
'''
super(BTParameterData, self).build()
self.cubic_type = CubicEoS.PR
self.component_list = Set(initialize=['benzene', 'toluene'])
# List of components in each phase (optional)
self.phase_comp = {
"Liq": self.component_list,
"Vap": self.component_list
}
# List of phase equilibrium index
self.phase_equilibrium_idx = Set(initialize=[1, 2])
self.phase_equilibrium_list = \
{1: ["benzene", ("Vap", "Liq")],
2: ["toluene", ("Vap", "Liq")]}
# Thermodynamic reference state
self.pressure_ref = Param(mutable=True,
default=101325,
doc='Reference pressure [Pa]')
self.temperature_ref = Param(mutable=True,
default=298.15,
doc='Reference temperature [K]')
# Critical Properties
pressure_crit_data = {'benzene': 48.9e5, 'toluene': 41.0e5}
self.pressure_crit = Param(self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(pressure_crit_data),
doc='Critical pressure [Pa]')
temperature_crit_data = {'benzene': 562.2, 'toluene': 591.8}
self.temperature_crit = Param(
self.component_list,
within=NonNegativeReals,
mutable=False,
initialize=extract_data(temperature_crit_data),
doc='Critical temperature [K]')
# Pitzer acentricity factor
omega_data = {'benzene': 0.212, 'toluene': 0.263}
self.omega = Param(self.component_list,
within=Reals,
mutable=False,
initialize=extract_data(omega_data),
doc='Acentricity Factor')
# Peng-Robinson binary interaction parameters
kappa_data = {
('benzene', 'benzene'): 0.0000,
('benzene', 'toluene'): 0.0000,
('toluene', 'benzene'): 0.0000,
('toluene', 'toluene'): 0.0000
}
self.kappa = Param(self.component_list,
self.component_list,
within=Reals,
mutable=False,
initialize=extract_data(kappa_data),
doc='Peng-Robinson binary interaction parameters')
# Molecular Weights
mw_comp_data = {'benzene': 78.1136E-3, 'toluene': 92.1405E-3}
self.mw_comp = Param(self.component_list,
mutable=False,
initialize=extract_data(mw_comp_data),
doc="molecular weight kg/mol")
# Constants for specific heat capacity, enthalpy and entropy
cp_ig_data = {
('benzene', '1'): -3.392E1,
('benzene', '2'): 4.739E-1,
('benzene', '3'): -3.017E-4,
('benzene', '4'): 7.130E-8,
('toluene', '1'): -2.435E1,
('toluene', '2'): 5.125E-1,
('toluene', '3'): -2.765E-4,
('toluene', '4'): 4.911E-8
}
self.cp_ig = Param(self.component_list, ['1', '2', '3', '4'],
mutable=False,
initialize=extract_data(cp_ig_data),
doc="Parameters to compute cp_comp")
# Standard heats of formation
# Source: NIST Webbook, https://webbook.nist.gov
# Retrieved 25th September 2019
dh_form_data = {'benzene': 82.9e3, 'toluene': 50.1e3}
self.enth_mol_form_ref = Param(self.component_list,
mutable=False,
initialize=extract_data(dh_form_data),
doc="Standard heats of formation")
# Standard entropy of formation
# Source: Engineering Toolbox, https://www.engineeringtoolbox.com
# Retrieved 25th September, 2019
ds_form_data = {'benzene': -269, 'toluene': -321}
self.entr_mol_form_ref = Param(self.component_list,
mutable=False,
initialize=extract_data(ds_form_data),
doc="Standard entropy of formation")
# Antoine coefficients for ideal vapour (units: bar, K)
# This is needed for initial guesses of bubble and dew points
antoine_data = {
('benzene', '1'): 4.202,
('benzene', '2'): 1322,
('benzene', '3'): -38.56,
('toluene', '1'): 4.216,
('toluene', '2'): 1435,
('toluene', '3'): -43.33
}
self.antoine = Param(self.component_list, ['1', '2', '3'],
mutable=False,
initialize=extract_data(antoine_data),
doc="Antoine Parameters to pressure_sat")
