def build(self):
'''
Callable method for Block construction.
'''
super(PropertyInterrogatorData, self).build()
self._state_block_class = InterrogatorStateBlock
# Phase objects
# TODO : Allow users to define custom Phase obejcts/phase list
self.Liq = LiquidPhase()
self.Vap = VaporPhase()
# Component objects
self.A = Component()
self.B = Component()
# Set up dict to record property calls
self.required_properties = {}
# Dummy phase equilibrium definition so we can handle flash cases
self.phase_equilibrium_idx = Set(initialize=[1])
self.phase_equilibrium_list = \
{1: ["A", ("Vap", "Liq")]}
def model(self):
m = ConcreteModel()
m.fs = FlowsheetBlock(default={"dynamic": False})
m.fs.params = CubicParameterBlock(default={"valid_phase": "Vap"})
m.fs.params.a = Component()
m.fs.params.b = Component()
m.fs.params.cubic_type = CubicEoS.SRK
m.fs.params.gas_const = Param(default=8.314462618)
m.fs.params.pressure_crit = Param(
m.fs.params.component_list,
initialize={'a': 5e6, 'b': 4e6})
m.fs.params.temperature_crit = Param(
m.fs.params.component_list,
initialize={"a": 500, "b": 600})
m.fs.params.omega = Param(
m.fs.params.component_list,
initialize={"a": 0.2, "b": 0.2})
m.fs.params.kappa = Param(
m.fs.params.component_list,
m.fs.params.component_list,
initialize={('a', 'a'): 0.0, ('a', 'b'): 0.0,
('b', 'a'): 0.0, ('b', 'b'): 0.0})
return m
def build(self):
super(ParameterData, self).build()
# all components are in the aqueous phase
self.aq = Phase()
self.S = Component()
self.E = Component()
self.C = Component()
self.P = Component()
self.Solvent = Component()
self._state_block_class = AqueousEnzymeStateBlock
def build(self):
super(_PhysicalParameterBlock, self).build()
self.p1 = Phase()
self.p2 = Phase()
self.c1 = Component()
self.c2 = Component()
self.phase_equilibrium_idx = Set(initialize=["e1", "e2"])
self.element_list = Set(initialize=["H", "He", "Li"])
self.element_comp = {"c1": {"H": 1, "He": 2, "Li": 3},
"c2": {"H": 4, "He": 5, "Li": 6}}
self.phase_equilibrium_list = \
{"e1": ["c1", ("p1", "p2")],
"e2": ["c2", ("p1", "p2")]}
# Add inherent reactions for use when needed
self.inherent_reaction_idx = Set(initialize=["i1", "i2"])
self.inherent_reaction_stoichiometry = {("i1", "p1", "c1"): 1,
("i1", "p1", "c2"): 1,
("i1", "p2", "c1"): 1,
("i1", "p2", "c2"): 1,
("i2", "p1", "c1"): 1,
("i2", "p1", "c2"): 1,
("i2", "p2", "c1"): 1,
("i2", "p2", "c2"): 1}
# Attribute to switch flow basis for testing
self.basis_switch = 1
self.default_balance_switch = 1
self._state_block_class = TestStateBlock
self.set_default_scaling("flow_vol", 100)
self.set_default_scaling("flow_mol", 101)
self.set_default_scaling("flow_mol_phase_comp", 102)
self.set_default_scaling("test_var", 103)
self.set_default_scaling("pressure", 104)
self.set_default_scaling("temperature", 105)
self.set_default_scaling("enth_mol", 106)
self.set_default_scaling("gibbs_mol_phase_comp", 107)
self.set_default_scaling("entr_mol", 108)
self.set_default_scaling("mole_frac_phase_comp", 109)
self.set_default_scaling("enthalpy_flow", 110)
self.set_default_scaling("energy_dens", 111)
self.set_default_scaling("material_flow_mol", 112)
self.set_default_scaling("material_dens_mol", 113)
self.set_default_scaling("material_flow_mass", 114)
self.set_default_scaling("material_dens_mass", 115)
def build(self):
super(_NoPressureParameterBlock, self).build()
self.p1 = Phase()
self.p2 = Phase()
self.c1 = Component()
self.c2 = Component()
self.phase_equilibrium_idx = Set(initialize=["e1", "e2"])
self.phase_equilibrium_list = \
{"e1": ["c1", ("p1", "p2")],
"e2": ["c2", ("p1", "p2")]}
self._state_block_class = NoPressureStateBlock
def build(self):
'''
Callable method for Block construction.
'''
super(PropertyInterrogatorData, self).build()
self._state_block_class = InterrogatorStateBlock
# Phase objects
if self.config.phase_list is None:
self.Liq = LiquidPhase()
self.Vap = VaporPhase()
else:
for p, t in self.config.phase_list.items():
if t is None:
t = Phase
elif not isclass(t) or not issubclass(t, Phase):
raise ConfigurationError(
f"{self.name} invalid phase type {t} (for phase {p})."
f" Type must be a subclass of Phase.")
self.add_component(p, t())
# Component objects
if self.config.component_list is None:
self.A = Component()
self.B = Component()
else:
for j, t in self.config.component_list.items():
if t is None:
t = Component
elif not isclass(t) or not issubclass(t, Component):
raise ConfigurationError(
f"{self.name} invalid component type {t} (for "
f"component {j}). Type must be a subclass of "
f"Component.")
self.add_component(j, t())
# Set up dict to record property calls
self.required_properties = {}
# Dummy phase equilibrium definition so we can handle flash cases
self.phase_equilibrium_idx = Set(initialize=[1])
self.phase_equilibrium_list = \
{1: ["A", ("Vap", "Liq")]}
def build(self):
'''
Callable method for Block construction.
'''
super(ReactionParameterBlock, self).build()
self._reaction_block_class = ReactionBlock
# Create Phase objects
self.Vap = VaporPhase()
self.Sol = SolidPhase()
# Create Component objects
self.CH4 = Component()
self.CO2 = Component()
self.H2O = Component()
self.Fe2O3 = Component()
self.Fe3O4 = Component()
self.Al2O3 = Component()
# Component list subsets
self.gas_component_list = Set(initialize=['CO2', 'H2O', 'CH4'])
self.sol_component_list = Set(initialize=['Fe2O3', 'Fe3O4', 'Al2O3'])
# Reaction Index
self.rate_reaction_idx = Set(initialize=["R1"])
# Gas Constant
self.gas_const = Param(within=PositiveReals,
mutable=False,
default=8.314459848e-3,
doc='Gas Constant [kJ/mol.K]')
# Smoothing factor
self.eps = Param(mutable=True, default=1e-8, doc='Smoothing Factor')
# Reaction rate scale factor
self._scale_factor_rxn = Param(mutable=True,
default=1,
doc='Scale Factor for reaction eqn.'
'Used to help initialization routine')
# Reaction Stoichiometry
self.rate_reaction_stoichiometry = {
("R1", "Vap", "CH4"): -1,
("R1", "Vap", "CO2"): 1,
("R1", "Vap", "H2O"): 2,
("R1", "Sol", "Fe2O3"): -12,
("R1", "Sol", "Fe3O4"): 8,
("R1", "Sol", "Al2O3"): 0
}
# Reaction stoichiometric coefficient
self.rxn_stoich_coeff = Param(self.rate_reaction_idx,
default=12,
mutable=True,
doc='Reaction stoichiometric'
'coefficient [-]')
# Standard Heat of Reaction - kJ/mol_rxn
dh_rxn_dict = {"R1": 136.5843}
self.dh_rxn = Param(self.rate_reaction_idx,
initialize=dh_rxn_dict,
doc="Heat of reaction [kJ/mol]")
# -------------------------------------------------------------------------
""" Reaction properties that can be estimated"""
# Particle grain radius within OC particle
self.grain_radius = Var(domain=Reals,
initialize=2.6e-7,
doc='Representative particle grain'
'radius within OC particle [m]')
self.grain_radius.fix()
# Molar density OC particle
self.dens_mol_sol = Var(domain=Reals,
initialize=32811,
doc='Molar density of OC particle [mol/m^3]')
self.dens_mol_sol.fix()
# Available volume for reaction - from EPAT report (1-ep)'
self.a_vol = Var(domain=Reals,
initialize=0.28,
doc='Available reaction vol. per vol. of OC')
self.a_vol.fix()
# Activation Energy
self.energy_activation = Var(self.rate_reaction_idx,
domain=Reals,
initialize=4.9e1,
doc='Activation energy [kJ/mol]')
self.energy_activation.fix()
# Reaction order
self.rxn_order = Var(self.rate_reaction_idx,
domain=Reals,
initialize=1.3,
doc='Reaction order in gas species [-]')
self.rxn_order.fix()
# Pre-exponential factor
self.k0_rxn = Var(self.rate_reaction_idx,
domain=Reals,
initialize=8e-4,
doc='Pre-exponential factor'
'[mol^(1-N_reaction)m^(3*N_reaction -2)/s]')
self.k0_rxn.fix()
def build(self):
'''
Callable method for Block construction.
'''
super(PhysicalParameterData, self).build()
self._state_block_class = SolidPhaseThermoStateBlock
# Create Phase object
self.Sol = SolidPhase()
# Create Component objects
self.Fe2O3 = Component()
self.Fe3O4 = Component()
self.Al2O3 = Component()
# -------------------------------------------------------------------------
""" Pure solid component properties"""
# Mol. weights of solid components - units = kg/mol. ref: NIST webbook
mw_comp_dict = {'Fe2O3': 0.15969, 'Fe3O4': 0.231533, 'Al2O3': 0.10196}
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=mw_comp_dict,
doc="Molecular weights of solid components [kg/mol]")
# Skeletal density of solid components - units = kg/m3. ref: NIST
dens_mass_comp_skeletal_dict = {
'Fe2O3': 5250,
'Fe3O4': 5000,
'Al2O3': 3987
}
self.dens_mass_comp_skeletal = Param(
self.component_list,
mutable=False,
initialize=dens_mass_comp_skeletal_dict,
doc='Skeletal density of solid components'
'[kg/m3]')
# Ideal gas spec. heat capacity parameters(Shomate) of
# components - ref: NIST webbook. Shomate equations from NIST.
# Parameters A-E are used for cp calcs while A-H are used for enthalpy
# calc.
# 1e3*cp_comp = A + B*T + C*T^2 + D*T^3 + E/(T^2)
# where T = Temperature (K)/1000, and cp_comp = (kJ/mol.K)
# H_comp = H - H(298.15) = A*T + B*T^2/2 + C*T^3/3 +
# D*T^4/4 - E/T + F - H where T = Temp (K)/1000 and H_comp = (kJ/mol)
cp_param_dict = {
('Al2O3', 1): 102.4290,
('Al2O3', 2): 38.74980,
('Al2O3', 3): -15.91090,
('Al2O3', 4): 2.628181,
('Al2O3', 5): -3.007551,
('Al2O3', 6): -1717.930,
('Al2O3', 7): 146.9970,
('Al2O3', 8): -1675.690,
('Fe3O4', 1): 200.8320000,
('Fe3O4', 2): 1.586435e-7,
('Fe3O4', 3): -6.661682e-8,
('Fe3O4', 4): 9.452452e-9,
('Fe3O4', 5): 3.18602e-8,
('Fe3O4', 6): -1174.1350000,
('Fe3O4', 7): 388.0790000,
('Fe3O4', 8): -1120.8940000,
('Fe2O3', 1): 110.9362000,
('Fe2O3', 2): 32.0471400,
('Fe2O3', 3): -9.1923330,
('Fe2O3', 4): 0.9015060,
('Fe2O3', 5): 5.4336770,
('Fe2O3', 6): -843.1471000,
('Fe2O3', 7): 228.3548000,
('Fe2O3', 8): -825.5032000
}
self.cp_param = Param(self.component_list,
range(1, 10),
mutable=False,
initialize=cp_param_dict,
doc="Shomate equation heat capacity parameters")
# Std. heat of formation of comp. - units = kJ/(mol comp) - ref: NIST
enth_mol_form_comp_dict = {
'Fe2O3': -825.5032,
'Fe3O4': -1120.894,
'Al2O3': -1675.690
}
self.enth_mol_form_comp = Param(
self.component_list,
mutable=False,
initialize=enth_mol_form_comp_dict,
doc="Component molar heats of formation [kJ/mol]")
# -------------------------------------------------------------------------
""" Mixed solid properties"""
# These are setup as fixed vars to allow for parameter estimation
# Particle size
self.particle_dia = Var(domain=Reals,
initialize=1.5e-3,
doc='Diameter of solid particles [m]')
self.particle_dia.fix()
# TODO -provide reference
# Minimum fluidization velocity - EPAT value used for Davidson model
self.velocity_mf = Var(domain=Reals,
initialize=0.039624,
doc='Velocity at minimum fluidization [m/s]')
self.velocity_mf.fix()
# Minimum fluidization voidage - educated guess as rough
# estimate from ergun equation results (0.4) are suspicious
self.voidage_mf = Var(domain=Reals,
initialize=0.45,
doc='Voidage at minimum fluidization [-]')
self.voidage_mf.fix()
# Particle thermal conductivity
self.therm_cond_sol = Var(domain=Reals,
initialize=12.3e-3,
doc='Thermal conductivity of solid'
'particles [kJ/m.K.s]')
self.therm_cond_sol.fix()
def build(self):
'''
Callable method for Block construction.
'''
'''
Create Component objects
components created using the component class are added
to the component_list object which is used by the framework
'''
super(PhysicalParameterData, self).build()
if (self.config.process_type == ProcessType.stripper):
self.CO2 = Component()
self.H2O = Component()
elif (self.config.process_type == ProcessType.absorber):
self.CO2 = Component()
self.H2O = Component()
self.O2 = Component()
self.N2 = Component()
self._state_block_class = VaporStateBlock
# Create Phase object
self.Vap = VaporPhase()
# Thermodynamic reference state
self.pressure_ref = Param(within=PositiveReals,
mutable=True,
default=101325,
units=pyunits.Pa,
doc='Reference pressure ')
self.temperature_ref = Param(default=298.15,
units=pyunits.K,
doc='Thermodynamic Reference Temperature [K]')
# Mol. weights of vapor component - units = kg/mol.
mw_comp_dict_all = {'CO2': 0.04401,
'H2O': 0.01802, 'O2': 0.032, 'N2': 0.02801}
mw_comp_dict = {}
for i in self.component_list:
mw_comp_dict[i] = mw_comp_dict_all[i]
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=mw_comp_dict,
units=pyunits.kg / pyunits.mol,
doc="Molecular weights of vapor components")
# from Van Ness, J. Smith (appendix C): CO2,N2,O2,WATER
# cpig/R = A + BT + CT^-2
# unit depends on unit of gas constant(J/mol.K)
cp_param_dict_all = {
('O2', 1): 3.639 * CONST.gas_constant,
('O2', 2): 0.506E-3 * CONST.gas_constant,
('O2', 3): -0.227E5 * CONST.gas_constant,
('CO2', 1): 5.457 * CONST.gas_constant,
('CO2', 2): 1.045E-3 * CONST.gas_constant,
('CO2', 3): -1.157E5 * CONST.gas_constant,
('H2O', 1): 3.47 * CONST.gas_constant,
('H2O', 2): 1.45E-3 * CONST.gas_constant,
('H2O', 3): 0.121E5 * CONST.gas_constant,
('N2', 1): 3.28 * CONST.gas_constant,
('N2', 2): 0.593E-3 * CONST.gas_constant,
('N2', 3): 0.04E5 * CONST.gas_constant
}
cp_param_dict = {}
for i in self.component_list:
for j in [1, 2, 3]:
cp_param_dict[i, j] = cp_param_dict_all[i, j]
self.cp_param = Param(self.component_list,
range(1, 4),
mutable=False,
initialize=cp_param_dict,
units=pyunits.J / (pyunits.mol * pyunits.K),
doc="Ideal gas heat capacity parameters")
# Viscosity constants
#CO2 & H2O
# calculated from :C1*T^(C2)/(1+C3/T)
# Reference: Perry and Green Handbook; McGraw Hill,8th edition 2008
#O2 & N2
# calculated from Sutherland Formular
# C1*(C2 + C3)/(T+C3)*(T/C2)^1.5:
# constants C1,C2,C3 in sutherlands' formular are:
#C1 = vis_d_ref
#C2 = temperature_ref
# C3 = sutherland constant
visc_d_param_dict_all = {
('N2', 1): 0.01781e-3,
('N2', 2): 300.55,
('N2', 3): 111,
('O2', 1): 0.02018e-3,
('O2', 2): 292.25,
('O2', 3): 127,
('CO2', 1): 2.148e-6,
('CO2', 2): 0.46,
('CO2', 3): 290,
('H2O', 1): 1.7096e-8,
('H2O', 2): 1.1146,
('H2O', 3): 0.0
}
visc_d_param_dict = {}
for i in self.component_list:
for j in [1, 2, 3]:
visc_d_param_dict[i, j] = visc_d_param_dict_all[i, j]
self.visc_d_param = Param(self.component_list,
range(1, 4),
mutable=True,
initialize=visc_d_param_dict,
units=pyunits.Pa * pyunits.s,
doc="Dynamic viscosity constants")
# Thermal conductivity constants -
# Reference: Perry and Green Handbook; McGraw Hill, 8th edition 2008
therm_cond_param_dict_all = {('N2', 1): 0.000331,
('N2', 2): 0.7722,
('N2', 3): 16.323,
('N2', 4): 373.72,
('CO2', 1): 3.69,
('CO2', 2): -0.3838,
('CO2', 3): 964,
('CO2', 4): 1.86e6,
('H2O', 1): 6.204e-6,
('H2O', 2): 1.3973,
('H2O', 3): 0,
('H2O', 4): 0,
('O2', 1): 0.00045,
('O2', 2): 0.7456,
('O2', 3): 56.699,
('O2', 4): 0.0}
therm_cond_param_dict = {}
for i in self.component_list:
for j in [1, 2, 3, 4]:
therm_cond_param_dict[i, j] = therm_cond_param_dict_all[i, j]
self.therm_cond_param = Param(self.component_list,
range(1, 5),
mutable=True,
initialize=therm_cond_param_dict,
units=pyunits.W / pyunits.m / pyunits.K,
doc="Thermal conductivity constants")
# Diffusion Coefficient(binary) constants -
# Diffusion volumes in Fuller-Schettler-Giddings correlation
# for estimating binary diffusivities of components in vapor phase
# Reference: Table 3.1 pp 71 Seader Henley (2006)
diffus_binary_param_dict_all = {
'N2': 18.5,
'CO2': 26.7,
'H2O': 13.1,
'O2': 16.3}
diffus_binary_param_dict = {}
for i in self.component_list:
diffus_binary_param_dict[i] = diffus_binary_param_dict_all[i]
self.diffus_binary_param = \
Param(self.component_list,
initialize=diffus_binary_param_dict,
units=pyunits.m**2 / pyunits.s,
doc="Diffusion volume parameter for binary diffusivity")
def build(self):
'''
Callable method for Block construction.
'''
super(PhysicalParameterData, self).build()
self._state_block_class = GasPhaseStateBlock
# Create Phase object
self.Vap = VaporPhase()
# Create Component objects
self.CH4 = Component()
self.CO2 = Component()
self.H2O = Component()
# Gas Constant
self.gas_const = Param(within=PositiveReals,
default=8.314459848e-3,
doc='Gas Constant [kJ/mol.K]',
units=pyunits.kJ / pyunits.mol / pyunits.K)
# -------------------------------------------------------------------------
""" Pure gas component properties"""
# Mol. weights of gas - units = kg/mol. ref: NIST webbook
mw_comp_dict = {'CH4': 0.016, 'CO2': 0.044, 'H2O': 0.018}
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=mw_comp_dict,
doc="Molecular weights of gas components [kg/mol]",
units=pyunits.kg / pyunits.mol)
# Std. heat of formation of comp. - units = kJ/(mol comp) - ref: NIST
enth_mol_form_comp_dict = {
'CH4': -74.8731,
'CO2': -393.5224,
'H2O': -241.8264
}
self.enth_mol_form_comp = Param(
self.component_list,
mutable=False,
initialize=enth_mol_form_comp_dict,
doc="Component molar heats of formation [kJ/mol]",
units=pyunits.kJ / pyunits.mol)
# Ideal gas spec. heat capacity parameters(Shomate) of
# components - ref: NIST webbook. Shomate equations from NIST.
# Parameters A-E are used for cp calcs while A-H are used for enthalpy
# calc.
# 1e3*cp_comp = A + B*T + C*T^2 + D*T^3 + E/(T^2)
# where T = Temperature (K)/1000, and cp_comp = (kJ/mol.K)
# H_comp = H - H(298.15) = A*T + B*T^2/2 + C*T^3/3 +
# D*T^4/4 - E/T + F - H where T = Temp (K)/1000 and H_comp = (kJ/mol)
cp_param_dict = {
('CH4', 1): -0.7030290,
('CH4', 2): 108.4773000,
('CH4', 3): -42.5215700,
('CH4', 4): 5.8627880,
('CH4', 5): 0.6785650,
('CH4', 6): -76.8437600,
('CH4', 7): 158.7163000,
('CH4', 8): -74.8731000,
('CO2', 1): 24.9973500,
('CO2', 2): 55.1869600,
('CO2', 3): -33.6913700,
('CO2', 4): 7.9483870,
('CO2', 5): -0.1366380,
('CO2', 6): -403.6075000,
('CO2', 7): 228.2431000,
('CO2', 8): -393.5224000,
('H2O', 1): 30.0920000,
('H2O', 2): 6.8325140,
('H2O', 3): 6.7934350,
('H2O', 4): -2.5344800,
('H2O', 5): 0.0821390,
('H2O', 6): -250.8810000,
('H2O', 7): 223.3967000,
('H2O', 8): -241.8264000
}
self.cp_param = Param(self.component_list,
range(1, 10),
mutable=False,
initialize=cp_param_dict,
doc="Shomate equation heat capacity parameters")
# Viscosity constants:
# Reference: Perry and Green Handbook; McGraw Hill, 2008
visc_d_param_dict = {
('CH4', 1): 5.2546e-7,
('CH4', 2): 0.59006,
('CH4', 3): 105.67,
('CH4', 4): 0,
('CO2', 1): 2.148e-6,
('CO2', 2): 0.46,
('CO2', 3): 290,
('CO2', 4): 0,
('H2O', 1): 1.7096e-8,
('H2O', 2): 1.1146,
('H2O', 3): 0,
('H2O', 4): 0
}
self.visc_d_param = Param(self.component_list,
range(1, 10),
mutable=True,
initialize=visc_d_param_dict,
doc="Dynamic viscosity constants")
# Thermal conductivity constants:
# Reference: Perry and Green Handbook; McGraw Hill, 2008
therm_cond_param_dict = {
('CH4', 1): 8.3983e-6,
('CH4', 2): 1.4268,
('CH4', 3): -49.654,
('CH4', 4): 0,
('CO2', 1): 3.69,
('CO2', 2): -0.3838,
('CO2', 3): 964,
('CO2', 4): 1.86e6,
('H2O', 1): 6.204e-6,
('H2O', 2): 1.3973,
('H2O', 3): 0,
('H2O', 4): 0
}
self.therm_cond_param = Param(self.component_list,
range(1, 10),
mutable=True,
initialize=therm_cond_param_dict,
doc="Thermal conductivity constants")
# Component diffusion volumes:
# Ref: (1) Prop gas & liquids (2) Fuller et al. IECR, 58(5), 19, 1966
diff_vol_param_dict = {'CH4': 24.42, 'CO2': 26.9, 'H2O': 13.1}
self.diff_vol_param = Param(self.component_list,
mutable=True,
initialize=diff_vol_param_dict,
doc="Component diffusion volumes")
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(PhysicalParameterData, self).build()
self._state_block_class = GasPhaseStateBlock
# Create Phase object
self.Vap = VaporPhase()
# Create Component objects
self.N2 = Component()
self.O2 = Component()
self.CO2 = Component()
self.H2O = Component()
# Gas Constant
self.gas_const = Param(within=PositiveReals,
default=8.314459848e-3,
doc='Gas Constant [kJ/mol.K]',
units=pyunits.kJ / pyunits.mol / pyunits.K)
# Mol. weights of gas - units = kg/mol. ref: NIST webbook
mw_comp_dict = {'O2': 0.032, 'N2': 0.028, 'CO2': 0.044, 'H2O': 0.018}
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=mw_comp_dict,
doc="Molecular weights of gas components [kg/mol]",
units=pyunits.kg / pyunits.mol)
# Std. heat of formation of comp. - units = kJ/(mol comp) - ref: NIST
enth_mol_form_comp_dict = {
'O2': 0,
'N2': 0,
'CO2': -393.5224,
'H2O': -241.8264
}
self.enth_mol_form_comp = Param(
self.component_list,
mutable=False,
initialize=enth_mol_form_comp_dict,
doc="Component molar heats of formation [kJ/mol]",
units=pyunits.kJ / pyunits.mol)
# Ideal gas spec. heat capacity parameters(Shomate) of
# components - ref: NIST webbook. Shomate equations from NIST.
# Parameters A-E are used for cp calcs while A-H are used for enthalpy
# calc.
# 1e3*cp_comp = A + B*T + C*T^2 + D*T^3 + E/(T^2)
# where T = Temperature (K)/1000, and cp_comp = (kJ/mol.K)
# H_comp = H - H(298.15) = A*T + B*T^2/2 + C*T^3/3 +
# D*T^4/4 - E/T + F - H where T = Temp (K)/1000 and H_comp = (kJ/mol)
cp_param_dict = {
('O2', 1): 30.03235,
('O2', 2): 8.772972,
('O2', 3): -3.988133,
('O2', 4): 0.788313,
('O2', 5): -0.741599,
('O2', 6): -11.32468,
('O2', 7): 236.1663,
('O2', 8): 0.0000,
('N2', 1): 19.50583,
('N2', 2): 19.88705,
('N2', 3): -8.598535,
('N2', 4): 1.369784,
('N2', 5): 0.527601,
('N2', 6): -4.935202,
('N2', 7): 212.3900,
('N2', 8): 0.0000,
('CO2', 1): 24.9973500,
('CO2', 2): 55.1869600,
('CO2', 3): -33.6913700,
('CO2', 4): 7.9483870,
('CO2', 5): -0.1366380,
('CO2', 6): -403.6075000,
('CO2', 7): 228.2431000,
('CO2', 8): -393.5224000,
('H2O', 1): 30.0920000,
('H2O', 2): 6.8325140,
('H2O', 3): 6.7934350,
('H2O', 4): -2.5344800,
('H2O', 5): 0.0821390,
('H2O', 6): -250.8810000,
('H2O', 7): 223.3967000,
('H2O', 8): -241.8264000
}
self.cp_param = Param(self.component_list,
range(1, 10),
mutable=False,
initialize=cp_param_dict,
doc="Shomate equation heat capacity parameters")
# Viscosity constants:
# Reference: Perry and Green Handbook; McGraw Hill, 2008
visc_d_param_dict = {
('O2', 1): 1.101e-6,
('O2', 2): 0.5634,
('O2', 3): 96.3,
('O2', 4): 0,
('N2', 1): 6.5592e-7,
('N2', 2): 0.6081,
('N2', 3): 54.714,
('N2', 4): 0,
('CO2', 1): 2.148e-6,
('CO2', 2): 0.46,
('CO2', 3): 290,
('CO2', 4): 0,
('H2O', 1): 1.7096e-8,
('H2O', 2): 1.1146,
('H2O', 3): 0,
('H2O', 4): 0
}
self.visc_d_param = Param(self.component_list,
range(1, 10),
mutable=True,
initialize=visc_d_param_dict,
doc="Dynamic viscosity constants")
# Thermal conductivity constants:
# Reference: Perry and Green Handbook; McGraw Hill, 2008
therm_cond_param_dict = {
('N2', 1): 3.3143e-4,
('N2', 2): 0.7722,
('N2', 3): 16.323,
('N2', 4): 0,
('O2', 1): 4.4994e-4,
('O2', 2): 0.7456,
('O2', 3): 56.699,
('O2', 4): 0,
('CO2', 1): 3.69,
('CO2', 2): -0.3838,
('CO2', 3): 964,
('CO2', 4): 1.86e6,
('H2O', 1): 6.204e-6,
('H2O', 2): 1.3973,
('H2O', 3): 0,
('H2O', 4): 0
}
self.therm_cond_param = Param(self.component_list,
range(1, 10),
mutable=True,
initialize=therm_cond_param_dict,
doc="Thermal conductivity constants")
# Component diffusion volumes:
# Ref: (1) Prop gas & liquids (2) Fuller et al. IECR, 58(5), 19, 1966
diff_vol_param_dict = {
'O2': 16.6,
'N2': 17.9,
'CO2': 26.9,
'H2O': 13.1
}
self.diff_vol_param = Param(self.component_list,
mutable=True,
initialize=diff_vol_param_dict,
doc="Component diffusion volumes")
self._eps = Param(initialize=1e-8,
doc="Smooth abs reformulation parameter")
def build(self):
'''
Callable method for Block construction.
'''
super(PhysicalParameterData, self).build()
self._state_block_class = GasPhaseStateBlock
# Create Phase object
self.Vap = VaporPhase()
# Create Component objects
self.CH4 = Component()
self.CO2 = Component()
self.H2O = Component()
# -------------------------------------------------------------------------
""" Pure gas component properties"""
# Mol. weights of gas - units = kg/mol. ref: NIST webbook
mw_comp_dict = {'CH4': 0.016, 'CO2': 0.044, 'H2O': 0.018}
# Molecular weight should be defined in default units
# (default mass units)/(default amount units)
# per the define_meta.add_default_units method below
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=mw_comp_dict,
doc="Molecular weights of gas components [kg/mol]",
units=pyunits.kg / pyunits.mol)
# Std. heat of formation of comp. - units = J/(mol comp) - ref: NIST
enth_mol_form_comp_dict = {
'CH4': -74.8731E3,
'CO2': -393.5224E3,
'H2O': -241.8264E3
}
self.enth_mol_form_comp = Param(
self.component_list,
mutable=False,
initialize=enth_mol_form_comp_dict,
doc="Component molar heats of formation [J/mol]",
units=pyunits.J / pyunits.mol)
# Ideal gas spec. heat capacity parameters(Shomate) of
# components - ref: NIST webbook. Shomate equations from NIST.
# Parameters A-E are used for cp calcs while A-H are used for enthalpy
# calc.
# cp_comp = A + B*T + C*T^2 + D*T^3 + E/(T^2)
# where T = Temperature (K)/1000, and cp_comp = (J/mol.K)
# H_comp = H - H(298.15) = A*T + B*T^2/2 + C*T^3/3 +
# D*T^4/4 - E/T + F - H where T = Temp (K)/1000 and H_comp = (kJ/mol)
cp_param_dict = {
('CH4', 1): -0.7030290,
('CH4', 2): 108.4773000,
('CH4', 3): -42.5215700,
('CH4', 4): 5.8627880,
('CH4', 5): 0.6785650,
('CH4', 6): -76.8437600,
('CH4', 7): 158.7163000,
('CH4', 8): -74.8731000,
('CO2', 1): 24.9973500,
('CO2', 2): 55.1869600,
('CO2', 3): -33.6913700,
('CO2', 4): 7.9483870,
('CO2', 5): -0.1366380,
('CO2', 6): -403.6075000,
('CO2', 7): 228.2431000,
('CO2', 8): -393.5224000,
('H2O', 1): 30.0920000,
('H2O', 2): 6.8325140,
('H2O', 3): 6.7934350,
('H2O', 4): -2.5344800,
('H2O', 5): 0.0821390,
('H2O', 6): -250.8810000,
('H2O', 7): 223.3967000,
('H2O', 8): -241.8264000
}
self.cp_param_1 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 1},
doc="Shomate equation heat capacity coeff 1",
units=pyunits.J / pyunits.mol / pyunits.K)
self.cp_param_2 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 2},
doc="Shomate equation heat capacity coeff 2",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK)
self.cp_param_3 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 3},
doc="Shomate equation heat capacity coeff 3",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK**2)
self.cp_param_4 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 4},
doc="Shomate equation heat capacity coeff 4",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK**3)
self.cp_param_5 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 5},
doc="Shomate equation heat capacity coeff 5",
units=pyunits.J / pyunits.mol / pyunits.K * pyunits.kK**2)
self.cp_param_6 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 6},
doc="Shomate equation heat capacity coeff 6",
units=pyunits.kJ / pyunits.mol)
self.cp_param_7 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 7},
doc="Shomate equation heat capacity coeff 7",
units=pyunits.J / pyunits.mol / pyunits.K)
self.cp_param_8 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 8},
doc="Shomate equation heat capacity coeff 8",
units=pyunits.kJ / pyunits.mol)
# Viscosity constants:
# Reference: Perry and Green Handbook; McGraw Hill, 2008
visc_d_param_dict = {
('CH4', 1): 5.2546e-7,
('CH4', 2): 0.59006,
('CH4', 3): 105.67,
('CH4', 4): 0,
('CO2', 1): 2.148e-6,
('CO2', 2): 0.46,
('CO2', 3): 290,
('CO2', 4): 0,
('H2O', 1): 1.7096e-8,
('H2O', 2): 1.1146,
('H2O', 3): 0,
('H2O', 4): 0
}
self.visc_d_param_1 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in visc_d_param_dict.items() if j == 1
},
doc="Dynamic viscosity constants",
units=pyunits.kg / pyunits.m / pyunits.s)
# The units of parameter 1 are dependent upon the value of parameter 2:
# [visc_d_param_1] = kg/m-s * K^(-(value([visc_d_param_2)))
# this is accounted for in the equation on line 655
self.visc_d_param_2 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in visc_d_param_dict.items() if j == 2
},
doc="Dynamic viscosity constants",
units=pyunits.dimensionless)
self.visc_d_param_3 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in visc_d_param_dict.items() if j == 3
},
doc="Dynamic viscosity constants",
units=pyunits.K)
self.visc_d_param_4 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in visc_d_param_dict.items() if j == 4
},
doc="Dynamic viscosity constants",
units=pyunits.K**2)
# Thermal conductivity constants:
# Reference: Perry and Green Handbook; McGraw Hill, 2008
therm_cond_param_dict = {
('CH4', 1): 8.3983e-6,
('CH4', 2): 1.4268,
('CH4', 3): -49.654,
('CH4', 4): 0,
('CO2', 1): 3.69,
('CO2', 2): -0.3838,
('CO2', 3): 964,
('CO2', 4): 1.86e6,
('H2O', 1): 6.204e-6,
('H2O', 2): 1.3973,
('H2O', 3): 0,
('H2O', 4): 0
}
self.therm_cond_param_1 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in therm_cond_param_dict.items() if j == 1
},
doc="Dynamic viscosity constants",
units=pyunits.J / pyunits.m / pyunits.s)
# The units of parameter 1 are dependent upon the value of parameter 2:
# [therm_cond_param_1] = J/m-s * K^(-(1 + value([therm_cond_param_2)))
# this is accounted for in the equation on line 734
self.therm_cond_param_2 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in therm_cond_param_dict.items() if j == 2
},
doc="Dynamic viscosity constants",
units=pyunits.dimensionless)
self.therm_cond_param_3 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in therm_cond_param_dict.items() if j == 3
},
doc="Dynamic viscosity constants",
units=pyunits.K)
self.therm_cond_param_4 = Param(
self.component_list,
mutable=True,
initialize={
k: v
for (k, j), v in therm_cond_param_dict.items() if j == 4
},
doc="Dynamic viscosity constants",
units=pyunits.K**2)
# Component diffusion volumes:
# Ref: (1) Prop gas & liquids (2) Fuller et al. IECR, 58(5), 19, 1966
diff_vol_param_dict = {'CH4': 24.42, 'CO2': 26.9, 'H2O': 13.1}
self.diff_vol_param = Param(self.component_list,
mutable=True,
initialize=diff_vol_param_dict,
doc="Component diffusion volumes",
units=pyunits.dimensionless)
# Set default scaling
for comp in self.component_list:
self.set_default_scaling("mole_frac_comp", 1e2, index=comp)
self.set_default_scaling("visc_d", 1e4)
self.set_default_scaling("therm_cond", 1e2)
def build(self):
'''
Callable method for Block construction.
'''
super(HDAParameterData, self).build()
self._state_block_class = HDAStateBlock
self.benzene = Component()
self.toluene = Component()
self.methane = Component()
self.hydrogen = Component()
self.diphenyl = Component()
self.Vap = VaporPhase()
# Thermodynamic reference state
self.pressure_ref = Param(mutable=True,
default=101325,
units=pyunits.Pa,
doc='Reference pressure')
self.temperature_ref = Param(mutable=True,
default=298.15,
units=pyunits.K,
doc='Reference temperature')
# Source: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
self.mw_comp = Param(self.component_list,
mutable=False,
initialize={'benzene': 78.1136E-3,
'toluene': 92.1405E-3,
'hydrogen': 2.016e-3,
'methane': 16.043e-3,
'diphenyl': 154.212e-4},
units=pyunits.kg/pyunits.mol,
doc="Molecular weight")
# Constants for specific heat capacity, enthalpy
# Sources: The Properties of Gases and Liquids (1987)
# 4th edition, Chemical Engineering Series - Robert C. Reid
self.cp_mol_ig_comp_coeff_A = Var(
self.component_list,
initialize={"benzene": -3.392E1,
"toluene": -2.435E1,
"hydrogen": 2.714e1,
"methane": 1.925e1,
"diphenyl": -9.707e1},
units=pyunits.J/pyunits.mol/pyunits.K,
doc="Parameter A for ideal gas molar heat capacity")
self.cp_mol_ig_comp_coeff_A.fix()
self.cp_mol_ig_comp_coeff_B = Var(
self.component_list,
initialize={"benzene": 4.739E-1,
"toluene": 5.125E-1,
"hydrogen": 9.274e-3,
"methane": 5.213e-2,
"diphenyl": 1.106e0},
units=pyunits.J/pyunits.mol/pyunits.K**2,
doc="Parameter B for ideal gas molar heat capacity")
self.cp_mol_ig_comp_coeff_B.fix()
self.cp_mol_ig_comp_coeff_C = Var(
self.component_list,
initialize={"benzene": -3.017E-4,
"toluene": -2.765E-4,
"hydrogen": -1.381e-5,
"methane": -8.855e-4,
"diphenyl": -8.855e-4},
units=pyunits.J/pyunits.mol/pyunits.K**3,
doc="Parameter C for ideal gas molar heat capacity")
self.cp_mol_ig_comp_coeff_C.fix()
self.cp_mol_ig_comp_coeff_D = Var(
self.component_list,
initialize={"benzene": 7.130E-8,
"toluene": 4.911E-8,
"hydrogen": 7.645e-9,
"methane": -1.132e-8,
"diphenyl": 2.790e-7},
units=pyunits.J/pyunits.mol/pyunits.K**4,
doc="Parameter D for ideal gas molar heat capacity")
self.cp_mol_ig_comp_coeff_D.fix()
# Source: NIST Webook, https://webbook.nist.gov/, retrieved 11/3/2020
self.enth_mol_form_vap_comp_ref = Var(
self.component_list,
initialize={"benzene": -82.9e3,
"toluene": -50.1e3,
"hydrogen": 0,
"methane": -75e3,
"diphenyl": -180e3},
units=pyunits.J/pyunits.mol,
doc="Standard heat of formation at reference state")
self.enth_mol_form_vap_comp_ref.fix()
def build(self):
""" Add contents to the block."""
super(FlueGasParameterData, self).build()
self._state_block_class = FlueGasStateBlock
# Create Component objects
self.N2 = Component()
self.O2 = Component()
self.NO = Component()
self.CO2 = Component()
self.H2O = Component()
self.SO2 = Component()
# Create Phase object
self.Vap = VaporPhase()
# Molecular weight
self.mw_comp = Param(self.component_list,
initialize={
'O2': 0.031998,
'N2': 0.0280134,
'NO': 0.0300057,
'CO2': 0.04401,
'H2O': 0.01801528,
'SO2': 0.0640588
},
doc='Molecular Weight [kg/mol]')
# Thermodynamic reference state
self.pressure_ref = Param(within=PositiveReals,
default=1.01325e5,
doc='Reference pressure [Pa]')
self.temperature_ref = Param(within=PositiveReals,
default=298.15,
doc='Reference temperature [K]')
# Critical Properties
self.pressure_crit = Param(self.component_list,
within=PositiveReals,
initialize={
'O2': 50.45985e5,
'N2': 33.943875e5,
'NO': 64.85e5,
'CO2': 73.8e5,
'H2O': 220.64e5,
'SO2': 7.883e6
},
doc='Critical pressure [Pa]')
self.temperature_crit = Param(self.component_list,
within=PositiveReals,
initialize={
'O2': 154.58,
'N2': 126.19,
'NO': 180.0,
'CO2': 304.18,
'H2O': 647,
'SO2': 430.8
},
doc='Critical temperature [K]')
# Constants for specific heat capacity, enthalpy, and entropy
# calculations for ideal gas (from NIST 01/08/2020
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C7727379&Units=SI&Mask=1#Thermo-Gas)
cp_mol_ig_comp_coeff_parameter_table = {
('A', 'N2'): 19.50583,
('B', 'N2'): 19.88705,
('C', 'N2'): -8.598535,
('D', 'N2'): 1.369784,
('E', 'N2'): 0.527601,
('F', 'N2'): -4.935202,
('G', 'N2'): 212.39,
('H', 'N2'): 0,
('A', 'O2'): 30.03235,
('B', 'O2'): 8.772972,
('C', 'O2'): -3.98813,
('D', 'O2'): 0.788313,
('E', 'O2'): -0.7416,
('F', 'O2'): -11.3247,
('G', 'O2'): 236.1663,
('H', 'O2'): 0,
('A', 'CO2'): 24.99735,
('B', 'CO2'): 55.18696,
('C', 'CO2'): -33.69137,
('D', 'CO2'): 7.948387,
('E', 'CO2'): -0.136638,
('F', 'CO2'): -403.6075,
('G', 'CO2'): 228.2431,
('H', 'CO2'): -393.5224,
('A', 'H2O'): 30.092,
('B', 'H2O'): 6.832514,
('C', 'H2O'): 6.793435,
('D', 'H2O'): -2.53448,
('E', 'H2O'): 0.082139,
('F', 'H2O'): -250.881,
('G', 'H2O'): 223.3967,
('H', 'H2O'): -241.8264,
('A', 'NO'): 23.83491,
('B', 'NO'): 12.58878,
('C', 'NO'): -1.139011,
('D', 'NO'): -1.497459,
('E', 'NO'): 0.214194,
('F', 'NO'): 83.35783,
('G', 'NO'): 237.1219,
('H', 'NO'): 90.29114,
('A', 'SO2'): 21.43049,
('B', 'SO2'): 74.35094,
('C', 'SO2'): -57.75217,
('D', 'SO2'): 16.35534,
('E', 'SO2'): 0.086731,
('F', 'SO2'): -305.7688,
('G', 'SO2'): 254.8872,
('H', 'SO2'): -296.8422
}
# cp_mol_ig_comp_coeff units: J/(gmol-K)
self.cp_mol_ig_comp_coeff = Param(
['A', 'B', 'C', 'D', 'E', 'F', 'G', 'H'],
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_table,
doc='Constants for spec. heat capacity for ideal '
'gas J/(gmol-K)')
# Vapor pressure coefficients, currently uses N2 data for
# NO since the data for NO are not available NIST Webbook 01/08/2020
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C7727379&Units=SI&Mask=4#Thermo-Phase
iv_pvap = {
('N2', 'A'): 3.7362,
('N2', 'B'): 264.651,
('N2', 'C'): -6.788,
('O2', 'A'): 3.9523,
('O2', 'B'): 340.024,
('O2', 'C'): -4.144,
('H2O', 'A'): 3.55959,
('H2O', 'B'): 643.748,
('H2O', 'C'): -198.043,
('CO2', 'A'): 6.81228,
('CO2', 'B'): 1301.679,
('CO2', 'C'): -3.494,
('NO', 'A'): 3.7362,
('NO', 'B'): 264.651,
('NO', 'C'): -6.788,
('SO2', 'A'): 4.37798,
('SO2', 'B'): 966.575,
('SO2', 'C'): -42.071
}
self.vapor_pressure_coeff = Param(
self.component_list, ['A', 'B', 'C'],
initialize=iv_pvap,
mutable=True,
doc="Antoine coefficients for vapor pressure P in bar, T in K")
self.set_default_scaling("flow_mol", 1e-4)
self.set_default_scaling("flow_mass", 1e-3)
self.set_default_scaling("flow_vol", 1e-3)
# anything not explicitly listed
self.set_default_scaling("mole_frac_comp", 1)
self.set_default_scaling("mole_frac_comp", 1e3, index="NO")
self.set_default_scaling("mole_frac_comp", 1e3, index="SO2")
self.set_default_scaling("mole_frac_comp", 1e2, index="H2O")
self.set_default_scaling("mole_frac_comp", 1e2, index="CO2")
self.set_default_scaling("flow_vol", 1)
# For flow_mol_comp, will calculate from flow_mol and mole_frac_comp
# user should set a scale for both, and for each compoent of mole_frac_comp
self.set_default_scaling("pressure", 1e-5)
self.set_default_scaling("temperature", 1e-1)
self.set_default_scaling("pressure_red", 1e-3)
self.set_default_scaling("temperature_red", 1)
self.set_default_scaling("enth_mol_phase", 1e-3)
self.set_default_scaling("enth_mol", 1e-3)
self.set_default_scaling("entr_mol", 1e-2)
self.set_default_scaling("entr_mol_phase", 1e-2)
self.set_default_scaling("cp_mol", 0.1)
self.set_default_scaling("cp_mol_phase", 0.1)
self.set_default_scaling("compress_fact", 1)
self.set_default_scaling("dens_mol_phase", 1)
self.set_default_scaling("pressure_sat", 1e-4)
self.set_default_scaling("visc_d_comp", 1e4)
self.set_default_scaling("therm_cond_comp", 1e2)
self.set_default_scaling("visc_d", 1e4)
self.set_default_scaling("therm_cond", 1e2)
self.set_default_scaling("mw", 1)
self.set_default_scaling("mw_comp", 1)
def build(self):
""" Add contents to the block."""
super(FlueGasParameterData, self).build()
self._state_block_class = FlueGasStateBlock
# Create Component objects
self.N2 = Component()
self.O2 = Component()
self.NO = Component()
self.CO2 = Component()
self.H2O = Component()
self.SO2 = Component()
# Create Phase object
self.Vap = VaporPhase()
# Molecular weight
self.mw_comp = Param(self.component_list,
initialize={'O2': 0.0319988,
'N2': 0.0280134,
'NO': 0.0300061,
'CO2': 0.0440095,
'H2O': 0.0180153,
'SO2': 0.064064},
doc='Molecular Weight [kg/mol]',
units=pyunits.kg/pyunits.mol)
# Thermodynamic reference state
self.pressure_ref = Param(within=PositiveReals,
default=1.01325e5,
doc='Reference pressure [Pa]',
units=pyunits.Pa)
self.temperature_ref = Param(within=PositiveReals,
default=298.15,
doc='Reference temperature [K]',
units=pyunits.K)
# Critical Properties
self.pressure_crit = Param(self.component_list,
within=PositiveReals,
initialize={'O2': 50.45985e5,
'N2': 33.943875e5,
'NO': 64.85e5,
'CO2': 73.8e5,
'H2O': 220.64e5,
'SO2': 7.883e6},
doc='Critical pressure [Pa]',
units=pyunits.Pa)
self.temperature_crit = Param(self.component_list,
within=PositiveReals,
initialize={'O2': 154.58,
'N2': 126.19,
'NO': 180.0,
'CO2': 304.18,
'H2O': 647,
'SO2': 430.8},
doc='Critical temperature [K]',
units=pyunits.K)
# Constants for specific heat capacity, enthalpy, and entropy
# calculations for ideal gas (from NIST 01/08/2020
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C7727379&Units=SI&Mask=1#Thermo-Gas)
cp_mol_ig_comp_coeff_parameter_A = {'N2': 19.50583,
'O2': 30.03235,
'CO2': 24.99735,
'H2O': 30.092,
'NO': 23.83491,
'SO2': 21.43049}
cp_mol_ig_comp_coeff_parameter_B = {'N2': 19.88705,
'O2': 8.772972,
'CO2': 55.18696,
'H2O': 6.832514,
'NO': 12.58878,
'SO2': 74.35094}
cp_mol_ig_comp_coeff_parameter_C = {'N2': -8.598535,
'O2': -3.98813,
'CO2': -33.69137,
'H2O': 6.793435,
'NO': -1.139011,
'SO2': -57.75217}
cp_mol_ig_comp_coeff_parameter_D = {'N2': 1.369784,
'O2': 0.788313,
'CO2': 7.948387,
'H2O': -2.53448,
'NO': -1.497459,
'SO2': 16.35534}
cp_mol_ig_comp_coeff_parameter_E = {'N2': 0.527601,
'O2': -0.7416,
'CO2': -0.136638,
'H2O': 0.082139,
'NO': 0.214194,
'SO2': 0.086731}
cp_mol_ig_comp_coeff_parameter_F = {'N2': -4.935202,
'O2': -11.3247,
'CO2': -403.6075,
'H2O': -250.881,
'NO': 83.35783,
'SO2': -305.7688}
cp_mol_ig_comp_coeff_parameter_G = {'N2': 212.39,
'O2': 236.1663,
'CO2': 228.2431,
'H2O': 223.3967,
'NO': 237.1219,
'SO2': 254.8872}
cp_mol_ig_comp_coeff_parameter_H = {'N2': 0,
'O2': 0,
'CO2': -393.5224,
'H2O': -241.8264,
'NO': 90.29114,
'SO2': -296.8422}
self.cp_mol_ig_comp_coeff_A = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_A,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.J/pyunits.mol/pyunits.K)
self.cp_mol_ig_comp_coeff_B = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_B,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.J/pyunits.mol/pyunits.K/pyunits.kK)
self.cp_mol_ig_comp_coeff_C = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_C,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.J/pyunits.mol/pyunits.K/pyunits.kK**2)
self.cp_mol_ig_comp_coeff_D = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_D,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.J/pyunits.mol/pyunits.K/pyunits.kK**3)
self.cp_mol_ig_comp_coeff_E = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_E,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.J/pyunits.mol/pyunits.K*pyunits.kK**2)
self.cp_mol_ig_comp_coeff_F = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_F,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.kJ/pyunits.mol)
self.cp_mol_ig_comp_coeff_G = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_G,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.J/pyunits.mol/pyunits.K)
self.cp_mol_ig_comp_coeff_H = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_H,
doc='Constants for spec. heat capacity for ideal gas',
units=pyunits.kJ/pyunits.mol)
# Viscosity and thermal conductivity parameters
self.ce_param = Param(
initialize=2.6693e-5,
units=(pyunits.g**0.5*pyunits.mol**0.5*pyunits.angstrom**2 *
pyunits.K**-0.5*pyunits.cm**-1*pyunits.s**-1),
doc="Parameter for the Chapman-Enskog viscosity correlation")
self.sigma = Param(
self.component_list,
initialize={
'O2': 3.458,
'N2': 3.621,
'NO': 3.47,
'CO2': 3.763,
'H2O': 2.605,
'SO2': 4.29},
doc='collision diameter in Angstrom (10e-10 m)',
units=pyunits.angstrom
)
self.ep_Kappa = Param(
self.component_list,
initialize={
'O2': 107.4,
'N2': 97.53,
'NO': 119.0,
'CO2': 244.0,
'H2O': 572.4,
'SO2': 252.0},
doc="characteristic energy of interaction between pair of "
"molecules, K = Boltzmann constant in Kelvin",
units=pyunits.K)
self.set_default_scaling("flow_mol", 1e-4)
self.set_default_scaling("flow_mass", 1e-3)
self.set_default_scaling("flow_vol", 1e-3)
# anything not explicitly listed
self.set_default_scaling("mole_frac_comp", 1)
self.set_default_scaling("mole_frac_comp", 1e3, index="NO")
self.set_default_scaling("mole_frac_comp", 1e3, index="SO2")
self.set_default_scaling("mole_frac_comp", 1e2, index="H2O")
self.set_default_scaling("mole_frac_comp", 1e2, index="CO2")
self.set_default_scaling("flow_vol", 1)
# For flow_mol_comp, will calculate from flow_mol and mole_frac_comp
# user should set a scale for both, and for each compoent of
# mole_frac_comp
self.set_default_scaling("pressure", 1e-5)
self.set_default_scaling("temperature", 1e-1)
self.set_default_scaling("pressure_red", 1e-3)
self.set_default_scaling("temperature_red", 1)
self.set_default_scaling("enth_mol_phase", 1e-3)
self.set_default_scaling("enth_mol", 1e-3)
self.set_default_scaling("entr_mol", 1e-2)
self.set_default_scaling("entr_mol_phase", 1e-2)
self.set_default_scaling("cp_mol", 0.1)
self.set_default_scaling("cp_mol_phase", 0.1)
self.set_default_scaling("compress_fact", 1)
self.set_default_scaling("dens_mol_phase", 1)
self.set_default_scaling("pressure_sat", 1e-4)
self.set_default_scaling("visc_d_comp", 1e4)
self.set_default_scaling("therm_cond_comp", 1e2)
self.set_default_scaling("visc_d", 1e4)
self.set_default_scaling("therm_cond", 1e2)
self.set_default_scaling("mw", 1)
self.set_default_scaling("mw_comp", 1)
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(HDAParameterData, self).build()
self._state_block_class = IdealStateBlock
self.benzene = Component()
self.toluene = Component()
self.methane = 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, 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(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(PhysicalParameterData, self).build()
self._state_block_class = IdealStateBlock
# List of valid phases and components in property package
if self.config.valid_phase == ('Liq', 'Vap') or \
self.config.valid_phase == ('Vap', 'Liq'):
self.Liq = LiquidPhase()
self.Vap = VaporPhase()
elif self.config.valid_phase == 'Liq':
self.Liq = LiquidPhase()
else:
self.Vap = VaporPhase()
self.CH4 = Component()
self.CO = Component()
self.H2 = Component()
self.CH3OH = Component()
self.phase_equilibrium_idx = Set(initialize=[1, 2, 3, 4])
self.phase_equilibrium_list = \
{1: ["CH4", ("Vap", "Liq")],
2: ["CO", ("Vap", "Liq")],
3: ["H2", ("Vap", "Liq")],
4: ["CH3OH", ("Vap", "Liq")]}
# Antoine coefficients assume pressure in mmHG and temperature in K
self.vapor_pressure_coeff = {('CH4', 'A'): 15.2243,
('CH4', 'B'): 897.84,
('CH4', 'C'): -7.16,
('CO', 'A'): 14.3686,
('CO', 'B'): 530.22,
('CO', 'C'): -13.15,
('H2', 'A'): 13.6333,
('H2', 'B'): 164.9,
('H2', 'C'): 3.19,
('CH3OH', 'A'): 18.5875,
('CH3OH', 'B'): 3626.55,
('CH3OH', 'C'): -34.29}
Cp = self.config.Cp
Cv = value(Cp - pyunits.convert(Constants.gas_constant,
pyunits.MJ/pyunits.kmol/pyunits.K))
gamma = Cp / Cv
self.gamma = Param(within=NonNegativeReals,
mutable=True,
default=gamma,
doc='Ratio of Cp to Cv')
self.Cp = Param(within=NonNegativeReals,
mutable=True,
default=Cp,
units=pyunits.MJ/pyunits.kmol/pyunits.K,
doc='Constant pressure heat capacity')
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):
"""Add contents to the block."""
super().build()
self._state_block_class = FlueGasStateBlock
_valid_comps = ["N2", "O2", "NO", "CO2", "H2O", "SO2"]
for j in self.config.components:
if j not in _valid_comps:
raise ConfigurationError(f"Component '{j}' is not supported")
self.add_component(j, Component())
# Create Phase object
self.Vap = VaporPhase()
# Molecular weight
self.mw_comp = Param(
self.component_list,
initialize={
k: v
for k, v in {
"O2": 0.0319988,
"N2": 0.0280134,
"NO": 0.0300061,
"CO2": 0.0440095,
"H2O": 0.0180153,
"SO2": 0.064064,
}.items() if k in self.component_list
},
doc="Molecular Weight [kg/mol]",
units=pyunits.kg / pyunits.mol,
)
# Thermodynamic reference state
self.pressure_ref = Param(
within=PositiveReals,
default=1.01325e5,
doc="Reference pressure [Pa]",
units=pyunits.Pa,
)
self.temperature_ref = Param(
within=PositiveReals,
default=298.15,
doc="Reference temperature [K]",
units=pyunits.K,
)
# Critical Properties
self.pressure_crit = Param(
self.component_list,
within=PositiveReals,
initialize={
k: v
for k, v in {
"O2": 50.45985e5,
"N2": 33.943875e5,
"NO": 64.85e5,
"CO2": 73.8e5,
"H2O": 220.64e5,
"SO2": 7.883e6,
}.items() if k in self.component_list
},
doc="Critical pressure [Pa]",
units=pyunits.Pa,
)
self.temperature_crit = Param(
self.component_list,
within=PositiveReals,
initialize={
k: v
for k, v in {
"O2": 154.58,
"N2": 126.19,
"NO": 180.0,
"CO2": 304.18,
"H2O": 647,
"SO2": 430.8,
}.items() if k in self.component_list
},
doc="Critical temperature [K]",
units=pyunits.K,
)
# Constants for specific heat capacity, enthalpy, and entropy
# calculations for ideal gas (from NIST 01/08/2020
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C7727379&Units=SI&Mask=1#Thermo-Gas)
cp_mol_ig_comp_coeff_parameter_A = {
k: v
for k, v in {
"N2": 19.50583,
"O2": 30.03235,
"CO2": 24.99735,
"H2O": 30.092,
"NO": 23.83491,
"SO2": 21.43049,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_B = {
k: v
for k, v in {
"N2": 19.88705,
"O2": 8.772972,
"CO2": 55.18696,
"H2O": 6.832514,
"NO": 12.58878,
"SO2": 74.35094,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_C = {
k: v
for k, v in {
"N2": -8.598535,
"O2": -3.98813,
"CO2": -33.69137,
"H2O": 6.793435,
"NO": -1.139011,
"SO2": -57.75217,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_D = {
k: v
for k, v in {
"N2": 1.369784,
"O2": 0.788313,
"CO2": 7.948387,
"H2O": -2.53448,
"NO": -1.497459,
"SO2": 16.35534,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_E = {
k: v
for k, v in {
"N2": 0.527601,
"O2": -0.7416,
"CO2": -0.136638,
"H2O": 0.082139,
"NO": 0.214194,
"SO2": 0.086731,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_F = {
k: v
for k, v in {
"N2": -4.935202,
"O2": -11.3247,
"CO2": -403.6075,
"H2O": -250.881,
"NO": 83.35783,
"SO2": -305.7688,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_G = {
k: v
for k, v in {
"N2": 212.39,
"O2": 236.1663,
"CO2": 228.2431,
"H2O": 223.3967,
"NO": 237.1219,
"SO2": 254.8872,
}.items() if k in self.component_list
}
cp_mol_ig_comp_coeff_parameter_H = {
k: v
for k, v in {
"N2": 0,
"O2": 0,
"CO2": -393.5224,
"H2O": -241.8264,
"NO": 90.29114,
"SO2": -296.8422,
}.items() if k in self.component_list
}
self.cp_mol_ig_comp_coeff_A = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_A,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.J / pyunits.mol / pyunits.K,
)
self.cp_mol_ig_comp_coeff_B = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_B,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK,
)
self.cp_mol_ig_comp_coeff_C = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_C,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK**2,
)
self.cp_mol_ig_comp_coeff_D = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_D,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK**3,
)
self.cp_mol_ig_comp_coeff_E = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_E,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.J / pyunits.mol / pyunits.K * pyunits.kK**2,
)
self.cp_mol_ig_comp_coeff_F = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_F,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.kJ / pyunits.mol,
)
self.cp_mol_ig_comp_coeff_G = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_G,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.J / pyunits.mol / pyunits.K,
)
self.cp_mol_ig_comp_coeff_H = Param(
self.component_list,
initialize=cp_mol_ig_comp_coeff_parameter_H,
doc="Constants for spec. heat capacity for ideal gas",
units=pyunits.kJ / pyunits.mol,
)
# Viscosity and thermal conductivity parameters
self.ce_param = Param(
initialize=2.6693e-5,
units=(pyunits.g**0.5 * pyunits.mol**0.5 * pyunits.angstrom**2 *
pyunits.K**-0.5 * pyunits.cm**-1 * pyunits.s**-1),
doc="Parameter for the Chapman-Enskog viscosity correlation",
)
self.sigma = Param(
self.component_list,
initialize={
k: v
for k, v in {
"O2": 3.458,
"N2": 3.621,
"NO": 3.47,
"CO2": 3.763,
"H2O": 2.605,
"SO2": 4.29,
}.items() if k in self.component_list
},
doc="collision diameter",
units=pyunits.angstrom,
)
self.ep_Kappa = Param(
self.component_list,
initialize={
k: v
for k, v in {
"O2": 107.4,
"N2": 97.53,
"NO": 119.0,
"CO2": 244.0,
"H2O": 572.4,
"SO2": 252.0,
}.items() if k in self.component_list
},
doc=
"Boltzmann constant divided by characteristic Lennard-Jones energy",
units=pyunits.K,
)
self.set_default_scaling("flow_mol", 1e-4)
self.set_default_scaling("flow_mass", 1e-3)
self.set_default_scaling("flow_vol", 1e-3)
# anything not explicitly listed
self.set_default_scaling("mole_frac_comp", 1)
self.set_default_scaling("mole_frac_comp", 1e3, index="NO")
self.set_default_scaling("mole_frac_comp", 1e3, index="SO2")
self.set_default_scaling("mole_frac_comp", 1e2, index="H2O")
self.set_default_scaling("mole_frac_comp", 1e2, index="CO2")
self.set_default_scaling("flow_vol", 1)
# For flow_mol_comp, will calculate from flow_mol and mole_frac_comp
# user should set a scale for both, and for each compoent of
# mole_frac_comp
self.set_default_scaling("pressure", 1e-5)
self.set_default_scaling("temperature", 1e-1)
self.set_default_scaling("pressure_red", 1e-3)
self.set_default_scaling("temperature_red", 1)
self.set_default_scaling("enth_mol_phase", 1e-3)
self.set_default_scaling("enth_mol", 1e-3)
self.set_default_scaling("entr_mol", 1e-2)
self.set_default_scaling("entr_mol_phase", 1e-2)
self.set_default_scaling("cp_mol", 0.1)
self.set_default_scaling("cp_mol_phase", 0.1)
self.set_default_scaling("compress_fact", 1)
self.set_default_scaling("dens_mol_phase", 1)
self.set_default_scaling("pressure_sat", 1e-4)
self.set_default_scaling("visc_d_comp", 1e4)
self.set_default_scaling("therm_cond_comp", 1e2)
self.set_default_scaling("visc_d", 1e4)
self.set_default_scaling("therm_cond", 1e2)
self.set_default_scaling("mw", 1)
self.set_default_scaling("mw_comp", 1)
def build(self):
'''
Callable method for Block construction.
'''
super(PhysicalParameterData, self).build()
self._state_block_class = SolidPhaseStateBlock
# Create Phase object
self.Sol = SolidPhase()
# Create Component objects
self.Fe2O3 = Component()
self.Fe3O4 = Component()
self.Al2O3 = Component()
# -------------------------------------------------------------------------
""" Pure solid component properties"""
# Mol. weights of solid components - units = kg/mol. ref: NIST webbook
mw_comp_dict = {'Fe2O3': 0.15969, 'Fe3O4': 0.231533, 'Al2O3': 0.10196}
# Molecular weight should be defined in default units
# (default mass units)/(default amount units)
# per the define_meta.add_default_units method below
self.mw_comp = Param(
self.component_list,
mutable=False,
initialize=mw_comp_dict,
doc="Molecular weights of solid components [kg/mol]",
units=pyunits.kg / pyunits.mol)
# Skeletal density of solid components - units = kg/m3. ref: NIST
dens_mass_comp_skeletal_dict = {
'Fe2O3': 5250,
'Fe3O4': 5000,
'Al2O3': 3987
}
self.dens_mass_comp_skeletal = Param(
self.component_list,
mutable=False,
initialize=dens_mass_comp_skeletal_dict,
doc='Skeletal density of solid components [kg/m3]',
units=pyunits.kg / pyunits.m**3)
# Ideal gas spec. heat capacity parameters(Shomate) of
# components - ref: NIST webbook. Shomate equations from NIST.
# Parameters A-E are used for cp calcs while A-H are used for enthalpy
# calc.
# cp_comp = A + B*T + C*T^2 + D*T^3 + E/(T^2)
# where T = Temperature (K)/1000, and cp_comp = (J/mol.K)
# H_comp = H - H(298.15) = A*T + B*T^2/2 + C*T^3/3 +
# D*T^4/4 - E/T + F - H where T = Temp (K)/1000 and H_comp = (kJ/mol)
cp_param_dict = {
('Al2O3', 1): 102.4290,
('Al2O3', 2): 38.74980,
('Al2O3', 3): -15.91090,
('Al2O3', 4): 2.628181,
('Al2O3', 5): -3.007551,
('Al2O3', 6): -1717.930,
('Al2O3', 7): 146.9970,
('Al2O3', 8): -1675.690,
('Fe3O4', 1): 200.8320000,
('Fe3O4', 2): 1.586435e-7,
('Fe3O4', 3): -6.661682e-8,
('Fe3O4', 4): 9.452452e-9,
('Fe3O4', 5): 3.18602e-8,
('Fe3O4', 6): -1174.1350000,
('Fe3O4', 7): 388.0790000,
('Fe3O4', 8): -1120.8940000,
('Fe2O3', 1): 110.9362000,
('Fe2O3', 2): 32.0471400,
('Fe2O3', 3): -9.1923330,
('Fe2O3', 4): 0.9015060,
('Fe2O3', 5): 5.4336770,
('Fe2O3', 6): -843.1471000,
('Fe2O3', 7): 228.3548000,
('Fe2O3', 8): -825.5032000
}
self.cp_param_1 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 1},
doc="Shomate equation heat capacity coeff 1",
units=pyunits.J / pyunits.mol / pyunits.K)
self.cp_param_2 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 2},
doc="Shomate equation heat capacity coeff 2",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK)
self.cp_param_3 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 3},
doc="Shomate equation heat capacity coeff 3",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK**2)
self.cp_param_4 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 4},
doc="Shomate equation heat capacity coeff 4",
units=pyunits.J / pyunits.mol / pyunits.K / pyunits.kK**3)
self.cp_param_5 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 5},
doc="Shomate equation heat capacity coeff 5",
units=pyunits.J / pyunits.mol / pyunits.K * pyunits.kK**2)
self.cp_param_6 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 6},
doc="Shomate equation heat capacity coeff 6",
units=pyunits.kJ / pyunits.mol)
self.cp_param_7 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 7},
doc="Shomate equation heat capacity coeff 7",
units=pyunits.J / pyunits.mol / pyunits.K)
self.cp_param_8 = Param(
self.component_list,
mutable=False,
initialize={k: v
for (k, j), v in cp_param_dict.items() if j == 8},
doc="Shomate equation heat capacity coeff 8",
units=pyunits.kJ / pyunits.mol)
# Std. heat of formation of comp. - units = J/(mol comp) - ref: NIST
enth_mol_form_comp_dict = {
'Fe2O3': -825.5032E3,
'Fe3O4': -1120.894E3,
'Al2O3': -1675.690E3
}
self.enth_mol_form_comp = Param(
self.component_list,
mutable=False,
initialize=enth_mol_form_comp_dict,
doc="Component molar heats of formation [J/mol]",
units=pyunits.J / pyunits.mol)
# Set default scaling for mass fractions
for comp in self.component_list:
self.set_default_scaling("mass_frac_comp", 1e2, index=comp)
# -------------------------------------------------------------------------
""" Mixed solid properties"""
# These are setup as fixed vars to allow for parameter estimation
# Particle size
self.particle_dia = Var(domain=Reals,
initialize=1.5e-3,
doc='Diameter of solid particles [m]',
units=pyunits.m)
self.particle_dia.fix()
# TODO -provide reference
# Minimum fluidization velocity - EPAT value used for Davidson model
self.velocity_mf = Var(domain=Reals,
initialize=0.039624,
doc='Velocity at minimum fluidization [m/s]',
units=pyunits.m / pyunits.s)
self.velocity_mf.fix()
# Minimum fluidization voidage - educated guess as rough
# estimate from ergun equation results (0.4) are suspicious
self.voidage_mf = Var(domain=Reals,
initialize=0.45,
doc='Voidage at minimum fluidization [-]',
units=pyunits.m**3 / pyunits.m**3)
self.voidage_mf.fix()
# Voidage of the bed
self.voidage = Var(domain=Reals,
initialize=0.35,
doc='Voidage [-]',
units=pyunits.m**3 / pyunits.m**3)
self.voidage.fix()
# Particle thermal conductivity
self.therm_cond_sol = Var(
domain=Reals,
initialize=12.3e-0,
doc='Thermal conductivity of solid particles [J/m.K.s]',
units=pyunits.J / pyunits.m / pyunits.K / pyunits.s)
self.therm_cond_sol.fix()
def build(self):
"""
Callable method for Block construction.
"""
super().build()
self._state_block_class = ASM1StateBlock
# Add Phase objects
self.Liq = LiquidPhase()
# Add Component objects
self.H2O = Solvent()
self.S_I = Solute(doc="Soluble inert organic matter, S_I")
self.S_S = Solute(doc="Readily biodegradable substrate, S_S")
self.X_I = Solute(doc="Particulate inert organic matter, X_I")
self.X_S = Solute(doc="Slowly biodegradable substrate, X_S")
self.X_BH = Solute(doc="Active heterotrophic biomass, X_B,H")
self.X_BA = Solute(doc="Active autotrophic biomass, X_B,A")
self.X_P = Solute(
doc="Particulate products arising from biomass decay, X_P")
self.S_O = Solute(doc="Oxygen, S_O")
self.S_NO = Solute(doc="Nitrate and nitrite nitrogen, S_NO")
self.S_NH = Solute(doc="NH4+ + NH3 nitrogen, S_NH")
self.S_ND = Solute(doc="Soluble biodegradable organic nitrogen, S_ND")
self.X_ND = Solute(
doc="Particulate biodegradable organic nitrogen, X_ND")
self.S_ALK = Component(doc="Alkalinity, S_ALK")
# Heat capacity of water
self.cp_mass = pyo.Param(
mutable=False,
initialize=4182,
doc="Specific heat capacity of water",
units=pyo.units.J / pyo.units.kg / pyo.units.K,
)
# Density of water
self.dens_mass = pyo.Param(
mutable=False,
initialize=997,
doc="Density of water",
units=pyo.units.kg / pyo.units.m**3,
)
# Thermodynamic reference state
self.pressure_ref = pyo.Param(
within=pyo.PositiveReals,
mutable=True,
default=101325.0,
doc="Reference pressure",
units=pyo.units.Pa,
)
self.temperature_ref = pyo.Param(
within=pyo.PositiveReals,
mutable=True,
default=298.15,
doc="Reference temperature",
units=pyo.units.K,
)
