#################################################################################
# WaterTAP Copyright (c) 2020-2024, The Regents of the University of California,
# through Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory,
# National Renewable Energy Laboratory, and National Energy Technology
# Laboratory (subject to receipt of any required approvals from the U.S. Dept.
# of Energy). All rights reserved.
#
# Please see the files COPYRIGHT.md and LICENSE.md for full copyright and license
# information, respectively. These files are also available online at the URL
# "https://github.com/watertap-org/watertap/"
#################################################################################
"""
Thermophysical property package to be used in conjunction with ASM1 reactions.
"""
# Import Pyomo libraries
import pyomo.environ as pyo
# Import IDAES cores
from idaes.core import (
declare_process_block_class,
MaterialFlowBasis,
PhysicalParameterBlock,
StateBlockData,
StateBlock,
MaterialBalanceType,
EnergyBalanceType,
LiquidPhase,
Component,
Solute,
Solvent,
)
from idaes.core.util.model_statistics import degrees_of_freedom
from idaes.core.util.initialization import fix_state_vars, revert_state_vars
import idaes.logger as idaeslog
import idaes.core.util.scaling as iscale
# Some more information about this module
__author__ = "Andrew Lee, Adam Atia, Xinhong Liu"
# Set up logger
_log = idaeslog.getLogger(__name__)
[docs]@declare_process_block_class("ASM1ParameterBlock")
class ASM1ParameterData(PhysicalParameterBlock):
"""
Property Parameter Block Class
"""
[docs] 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")
# Create sets for use across ASM models and associated unit models (e.g., thickener, dewaterer)
self.non_particulate_component_set = pyo.Set(
initialize=[
"S_I",
"S_S",
"S_O",
"S_NO",
"S_NH",
"S_ND",
"H2O",
"S_ALK",
]
)
self.particulate_component_set = pyo.Set(
initialize=["X_I", "X_S", "X_P", "X_BH", "X_BA", "X_ND"]
)
self.tss_component_set = pyo.Set(
initialize=["X_I", "X_S", "X_P", "X_BH", "X_BA"]
)
# Heat capacity of water
self.cp_mass = pyo.Param(
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(
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,
)
self.f_p = pyo.Var(
initialize=0.08,
units=pyo.units.dimensionless,
domain=pyo.PositiveReals,
doc="Fraction of biomass yielding particulate products, f_p",
)
self.i_xb = pyo.Var(
initialize=0.08,
units=pyo.units.dimensionless,
domain=pyo.PositiveReals,
doc="Mass fraction of N per COD in biomass, i_xb",
)
self.i_xp = pyo.Var(
initialize=0.06,
units=pyo.units.dimensionless,
domain=pyo.PositiveReals,
doc="Mass fraction of N per COD in particulates, i_xp",
)
self.COD_to_SS = pyo.Var(
initialize=0.75,
units=pyo.units.dimensionless,
domain=pyo.PositiveReals,
doc="Conversion factor applied for TSS calculation",
)
self.BOD5_factor = pyo.Var(
["raw", "effluent"],
initialize={"raw": 0.65, "effluent": 0.25},
units=pyo.units.dimensionless,
domain=pyo.PositiveReals,
doc="Conversion factor for BOD5",
)
# Fix Vars that are treated as Params
for v in self.component_objects(pyo.Var):
v.fix()
[docs]class _ASM1StateBlock(StateBlock):
"""
This Class contains methods which should be applied to Property Blocks as a
whole, rather than individual elements of indexed Property Blocks.
"""
[docs] def initialize(
self,
state_args=None,
state_vars_fixed=False,
hold_state=False,
outlvl=idaeslog.NOTSET,
solver=None,
optarg=None,
):
"""
Initialization routine for property package.
Keyword Arguments:
state_args : Dictionary with initial guesses for the state vars
chosen. Note that if this method is triggered
through the control volume, and if initial guesses
were not provided at the unit model level, the
control volume passes the inlet values as initial
guess.The keys for the state_args dictionary are:
flow_vol : value at which to initialize total volumetric flow (default=None)
alkalinity: value of alkalinity expressed as molar concentration
conc_mass_comp : value at which to initialize component concentrations (default=None)
pressure : value at which to initialize pressure (default=None)
temperature : value at which to initialize temperature (default=None)
outlvl : sets output level of initialization routine
state_vars_fixed: Flag to denote if state vars have already been fixed.
True - states have already been fixed and
initialization does not need to worry
about fixing and unfixing variables.
False - states have not been fixed. The state
block will deal with fixing/unfixing.
optarg : solver options dictionary object (default=None, use
default solver options)
solver : str indicating which solver to use during
initialization (default = None, use default solver)
hold_state : flag indicating whether the initialization routine
should unfix any state variables fixed during
initialization (default=False).
True - states variables are not unfixed, and
a dict of returned containing flags for
which states were fixed during initialization.
False - state variables are unfixed after
initialization by calling the release_state method.
Returns:
If hold_states is True, returns a dict containing flags for
which states were fixed during initialization.
"""
init_log = idaeslog.getInitLogger(self.name, outlvl, tag="properties")
if state_vars_fixed is False:
# Fix state variables if not already fixed
flags = fix_state_vars(self, state_args)
else:
# Check when the state vars are fixed already result in dof 0
for k in self.keys():
if degrees_of_freedom(self[k]) != 0:
raise Exception(
"State vars fixed but degrees of freedom "
"for state block is not zero during "
"initialization."
)
if state_vars_fixed is False:
if hold_state is True:
return flags
else:
self.release_state(flags)
init_log.info("Initialization Complete.")
[docs] def release_state(self, flags, outlvl=idaeslog.NOTSET):
"""
Method to relase state variables fixed during initialization.
Keyword Arguments:
flags : dict containing information of which state variables
were fixed during initialization, and should now be
unfixed. This dict is returned by initialize if
hold_state=True.
outlvl : sets output level of of logging
"""
init_log = idaeslog.getInitLogger(self.name, outlvl, tag="properties")
if flags is None:
return
# Unfix state variables
revert_state_vars(self, flags)
init_log.info("State Released.")
[docs]@declare_process_block_class("ASM1StateBlock", block_class=_ASM1StateBlock)
class ASM1StateBlockData(StateBlockData):
"""
StateBlock for calculating thermophysical proeprties associated with the ASM1
reaction system.
"""
[docs] def build(self):
"""
Callable method for Block construction
"""
super().build()
# Create state variables
self.flow_vol = pyo.Var(
initialize=1.0,
domain=pyo.NonNegativeReals,
doc="Total volumentric flowrate",
units=pyo.units.m**3 / pyo.units.s,
)
self.pressure = pyo.Var(
domain=pyo.NonNegativeReals,
initialize=101325.0,
bounds=(1e3, 1e6),
doc="Pressure",
units=pyo.units.Pa,
)
self.temperature = pyo.Var(
domain=pyo.NonNegativeReals,
initialize=298.15,
bounds=(273.15, 323.15),
doc="Temperature",
units=pyo.units.K,
)
self.conc_mass_comp = pyo.Var(
self.params.solute_set,
domain=pyo.NonNegativeReals,
initialize=0.1,
doc="Component mass concentrations",
units=pyo.units.kg / pyo.units.m**3,
)
self.alkalinity = pyo.Var(
domain=pyo.NonNegativeReals,
initialize=1,
doc="Alkalinity in molar concentration",
units=pyo.units.kmol / pyo.units.m**3,
)
# Material and energy flow and density expressions
def material_flow_expression(self, j):
if j == "H2O":
return self.flow_vol * self.params.dens_mass
elif j == "S_ALK":
# Convert moles of alkalinity to mass of C assuming all is HCO3-
return (
self.flow_vol
* self.alkalinity
* (12 * pyo.units.kg / pyo.units.kmol)
)
else:
return self.flow_vol * self.conc_mass_comp[j]
self.material_flow_expression = pyo.Expression(
self.component_list,
rule=material_flow_expression,
doc="Material flow terms",
)
def enthalpy_flow_expression(self):
return (
self.flow_vol
* self.params.dens_mass
* self.params.cp_mass
* (self.temperature - self.params.temperature_ref)
)
self.enthalpy_flow_expression = pyo.Expression(
rule=enthalpy_flow_expression, doc="Enthalpy flow term"
)
def material_density_expression(self, j):
if j == "H2O":
return self.params.dens_mass
elif j == "S_ALK":
# Convert moles of alkalinity to mass of C assuming all is HCO3-
return self.alkalinity * (12 * pyo.units.kg / pyo.units.kmol)
else:
return self.conc_mass_comp[j]
self.material_density_expression = pyo.Expression(
self.component_list,
rule=material_density_expression,
doc="Material density terms",
)
def energy_density_expression(self):
return (
self.params.dens_mass
* self.params.cp_mass
* (self.temperature - self.params.temperature_ref)
)
self.energy_density_expression = pyo.Expression(
rule=energy_density_expression, doc="Energy density term"
)
def _TSS(self):
tss = (
self.conc_mass_comp["X_S"]
+ self.conc_mass_comp["X_I"]
+ self.conc_mass_comp["X_BH"]
+ self.conc_mass_comp["X_BA"]
+ self.conc_mass_comp["X_P"]
)
return self.params.COD_to_SS * tss
self.TSS = pyo.Expression(
rule=_TSS,
doc="Total suspended solids (TSS)",
)
def _BOD5(self, i):
bod5 = (
self.conc_mass_comp["X_S"]
+ self.conc_mass_comp["X_S"]
+ (1 - self.params.f_p)
* (self.conc_mass_comp["X_BH"] + self.conc_mass_comp["X_BA"])
)
# TODO: 0.25 should be a parameter instead as it changes by influent/effluent
return self.params.BOD5_factor[i] * bod5
self.BOD5 = pyo.Expression(
["raw", "effluent"],
rule=_BOD5,
doc="Five-day Biological Oxygen Demand (BOD5)",
)
def _COD(self):
cod = (
self.conc_mass_comp["S_S"]
+ self.conc_mass_comp["S_I"]
+ self.conc_mass_comp["X_S"]
+ self.conc_mass_comp["X_S"]
+ self.conc_mass_comp["X_I"]
+ self.conc_mass_comp["X_BH"]
+ self.conc_mass_comp["X_BA"]
+ self.conc_mass_comp["X_P"]
)
return cod
self.COD = pyo.Expression(
rule=_COD,
doc="Chemical Oxygen Demand",
)
def _TKN(self):
tkn = (
self.conc_mass_comp["S_NH"]
+ self.conc_mass_comp["S_ND"]
+ self.conc_mass_comp["X_ND"]
+ self.params.i_xb
* (self.conc_mass_comp["X_BH"] + self.conc_mass_comp["X_BA"])
+ self.params.i_xp
* (self.conc_mass_comp["X_P"] + self.conc_mass_comp["X_I"])
)
return tkn
self.TKN = pyo.Expression(
rule=_TKN,
doc="Total Kjeldahl Nitrogen",
)
def _Total_N(self):
totaln = self.TKN + self.conc_mass_comp["S_NO"]
return totaln
self.Total_N = pyo.Expression(
rule=_Total_N,
doc="Total Nitrogen",
)
iscale.set_scaling_factor(self.flow_vol, 1e1)
iscale.set_scaling_factor(self.temperature, 1e-1)
iscale.set_scaling_factor(self.pressure, 1e-6)
iscale.set_scaling_factor(self.conc_mass_comp, 1e1)
[docs] def get_material_flow_terms(self, p, j):
return self.material_flow_expression[j]
[docs] def get_enthalpy_flow_terms(self, p):
return self.enthalpy_flow_expression
[docs] def get_material_density_terms(self, p, j):
return self.material_density_expression[j]
[docs] def get_energy_density_terms(self, p):
return self.energy_density_expression
def default_material_balance_type(self):
return MaterialBalanceType.componentPhase
def default_energy_balance_type(self):
return EnergyBalanceType.enthalpyTotal
[docs] def define_state_vars(self):
return {
"flow_vol": self.flow_vol,
"alkalinity": self.alkalinity,
"conc_mass_comp": self.conc_mass_comp,
"temperature": self.temperature,
"pressure": self.pressure,
}
[docs] def define_display_vars(self):
return {
"Volumetric Flowrate": self.flow_vol,
"Molar Alkalinity": self.alkalinity,
"Mass Concentration": self.conc_mass_comp,
"Temperature": self.temperature,
"Pressure": self.pressure,
}
[docs] def get_material_flow_basis(self):
return MaterialFlowBasis.mass
def calculate_scaling_factors(self):
# Get default scale factors and do calculations from base classes
super().calculate_scaling_factors()
# No constraints in this model as yet, just need to set scaling factors
# for expressions
sf_F = iscale.get_scaling_factor(self.flow_vol, default=1e2, warning=True)
sf_T = iscale.get_scaling_factor(self.temperature, default=1e-2, warning=True)
# Mass flow and density terms
for j in self.component_list:
if j == "H2O":
sf_C = pyo.value(1 / self.params.dens_mass)
elif j == "S_ALK":
sf_C = 1e-1 * iscale.get_scaling_factor(
self.alkalinity, default=1, warning=True
)
else:
sf_C = iscale.get_scaling_factor(
self.conc_mass_comp[j], default=1e2, warning=True
)
iscale.set_scaling_factor(self.material_flow_expression[j], sf_F * sf_C)
iscale.set_scaling_factor(self.material_density_expression[j], sf_C)
# Enthalpy and energy terms
sf_rho_cp = pyo.value(1 / (self.params.dens_mass * self.params.cp_mass))
iscale.set_scaling_factor(
self.enthalpy_flow_expression, sf_F * sf_rho_cp * sf_T
)
iscale.set_scaling_factor(self.energy_density_expression, sf_rho_cp * sf_T)