# -*- coding: utf-8 -*-
"""
.. contents:: :local:
Chemicals
---------
.. autofunction:: biorefineries.cellulosic.chemicals.create_cellulosic_ethanol_chemicals
Utilities
---------
.. autofunction:: biorefineries.cellulosic.chemicals.get_grouped_chemicals
Data
----
.. autodata:: biorefineries.cellulosic.chemicals.chemical_groups
:annotation:
.. autodata:: biorefineries.cellulosic.chemicals.default_nonsolids
.. autodata:: biorefineries.cellulosic.chemicals.default_insoluble_solids
.. autodata:: biorefineries.cellulosic.chemicals.default_ignored
"""
import thermosteam as tmo
from thermosteam.utils import chemical_cache
from thermosteam import functional as fn
import pandas as pd
__all__ = (
'create_cellulosic_ethanol_chemicals',
'get_grouped_chemicals',
'chemical_groups',
'default_nonsolids',
'default_insoluble_solids',
'default_ignored',
)
# %% Constants
# Common structural carbohydrates properties.
# Lignocellulosic heat capacities:
# Assume heat capacity of lignin, cellulose, and hemicellulose
# and all components at 350 K are about the same.
# https://link.springer.com/article/10.1007/s10853-013-7815-6
# https://www.sciencedirect.com/science/article/pii/0032386182901252
Cp_cellulosic = 1.364
# Assume density is similar for most solids.
rho = 1540 # kg/m3
cal2joule = 4.184
# These defaults are used within system factories for pretreatment and fermentation.
#: Default liquid chemicals for saccharification solids-loading specification
default_nonsolids = ['Water', 'Ethanol', 'AceticAcid',
'Furfural', 'H2SO4', 'NH3', 'HMF']
#: Default insolible chemicals for saccharification solids-loading specification
default_insoluble_solids = ['Glucan', 'Mannan', 'Xylan',
'Arabinan', 'Galactan', 'Lignin']
#: Default ignored chemicals for saccharification solids-loading specification
default_ignored = ['TAG', 'DAG', 'MAG', 'FFA', 'PL']
#: Chemical groups for `get_grouped_chemicals` function
chemical_groups = dict(
OtherSugars = ('Arabinose',
'Mannose',
'Galactose',
'Cellobiose',
'Sucrose'),
SugarOligomers = ('GlucoseOligomer',
'XyloseOligomer',
'GalactoseOligomer',
'ArabinoseOligomer',
'MannoseOligomer'),
OrganicSolubleSolids = ('AmmoniumAcetate',
'SolubleLignin',
'Extract',
'LacticAcid',
'Cellulase'),
InorganicSolubleSolids = ('AmmoniumSulfate',
'DAP',
'NaOH',
'HNO3',
'NaNO3'),
Furfurals = ('Furfural',
'HMF'),
OtherOrganics = ('Glycerol',
'Denaturant',
'Oil',
'SuccinicAcid',
'Xylitol'),
COxSOxNOxH2S = ('NO',
'NO2',
'SO2',
'CO',
'H2S'),
Protein = ('Protein',
'Enzyme',
'DenaturedEnzyme'),
CellMass = ('WWTsludge',
'Z_mobilis',
'T_reesei'),
OtherInsolubleSolids = ('Tar',
'Ash',
'Lime'),
OtherStructuralCarbohydrates = ('Arabinan',
'Mannan',
'Galactan')
)
[docs]
def get_grouped_chemicals(stream, units='kmol/hr'):
new_stream = tmo.Stream(stream.thermo)
new_stream.set_flow(stream.mol, units, stream.chemicals.IDs)
data = {group: new_stream.get_flow(units, IDs).sum() for group, IDs in chemical_groups.items()}
return pd.Series(data)
# %% Chemicals object and define functions
@chemical_cache
def create_cellulosic_ethanol_chemicals():
from biorefineries import cane
chems = tmo.Chemicals([])
oilcane_chemicals = cane.create_oilcane_chemicals()
def append_single_phase_chemical(ID, search_ID=None, **data):
chemical = tmo.Chemical(ID, search_ID=search_ID, **data)
try: chemical.at_state(phase=chemical.phase_ref)
except: pass
chemical.default()
chems.append(chemical)
def extend_single_phase_chemicals(IDs, **data):
for ID in IDs: append_single_phase_chemical(ID, **data)
def append_new_single_phase_chemical(ID, source=None, Cp=None, **data):
chemical = tmo.Chemical.blank(ID, **data)
if source:
default_phase_ref = source.phase_ref
chemical.copy_models_from(source)
else:
default_phase_ref = 'l'
if not chemical.phase_ref:
chemical.phase_ref = default_phase_ref
chemical.at_state(chemical.phase_ref)
if Cp is not None: set_Cp(chemical, Cp)
chemical.default()
chems.append(chemical)
def append_chemical_copy(ID, chemical):
new_chemical = chemical.copy(ID)
chems.append(new_chemical)
def set_Cp(single_phase_chemical, Cp):
chem = single_phase_chemical
chem.Cn.add_model(Cp * chem.MW, top_priority=True)
def set_rho(single_phase_chemical, rho):
V = fn.rho_to_V(rho, single_phase_chemical.MW)
single_phase_chemical.V.add_model(V, top_priority=True)
### Define species
# As is in data bank
chems.extend(
tmo.Chemicals([oilcane_chemicals.Water, oilcane_chemicals.Ethanol, 'AceticAcid',
'Furfural', oilcane_chemicals.Glycerol, 'H2SO4', 'NH3',
'LacticAcid', 'SuccinicAcid', oilcane_chemicals.P4O10])
)
chems.H2SO4.at_state('l')
append_single_phase_chemical('Lime', 'Ca(OH)2')
append_single_phase_chemical('HNO3', 'NitricAcid')
append_single_phase_chemical('NH4OH')
append_single_phase_chemical('Denaturant', 'Octane')
append_single_phase_chemical('DAP', 'Diammonium Phosphate')
append_single_phase_chemical('AmmoniumAcetate')
append_single_phase_chemical('AmmoniumSulfate')
append_single_phase_chemical('NaNO3', 'SodiumNitrate')
append_single_phase_chemical('Oil', 'Oleic acid')
append_single_phase_chemical('HMF', 'Hydroxymethylfurfural', phase='l')
chems.HMF.Hf = -99677 * cal2joule
chems.AmmoniumAcetate.Hf = -154701 * cal2joule
# Will remain in the vapor phase
extend_single_phase_chemicals(['N2', 'O2', 'CH4', 'H2S', 'SO2'])
append_single_phase_chemical('CO2')
# Analagous vapors
append_new_single_phase_chemical('NO2', chems.N2,
formula='NO2',
Hf=7925*cal2joule)
append_new_single_phase_chemical('NO', chems.N2,
formula='NO',
Hf=82.05)
append_single_phase_chemical('CO', 'Carbon monoxide', Hf=-110.522)
# Will remain as solid
chems.extend([
oilcane_chemicals.Glucose,
tmo.Chemical('Xylose', phase='l', Hf=cal2joule*-249440),
oilcane_chemicals.Sucrose,
])
append_single_phase_chemical('CaSO4')
# Analagous sugars
append_chemical_copy('Mannose', chems.Glucose)
append_chemical_copy('Galactose', chems.Glucose)
append_chemical_copy('Arabinose', chems.Xylose)
# Other analogues
append_chemical_copy('CellulaseNutrients', chems.Glucose)
append_chemical_copy('Extract', chems.Glucose)
append_chemical_copy('Acetate', chems.AceticAcid)
append_chemical_copy('Tar', chems.Xylose)
# Chemicals taken from previous study
chems.append(oilcane_chemicals.Ash)
chems.append(oilcane_chemicals.NaOH)
append_new_single_phase_chemical('Lignin',
formula='C8H8O3',
phase='s',
Hf=-108248*cal2joule)
set_rho(chems.Lignin, 1540)
set_Cp(chems.Lignin, Cp_cellulosic)
append_new_single_phase_chemical('SolubleLignin',
formula='C8H8O3',
phase='l',
Hf=-108248*cal2joule)
# Create structural carbohydrates
append_chemical_copy('GlucoseOligomer', chems.Glucose)
set_Cp(chems.GlucoseOligomer, Cp_cellulosic)
chems.GlucoseOligomer.Hf = -233200*cal2joule
chems.GlucoseOligomer.formula = "C6H10O5"
append_chemical_copy('GalactoseOligomer', chems.GlucoseOligomer)
append_chemical_copy('MannoseOligomer', chems.GlucoseOligomer)
append_chemical_copy('XyloseOligomer', chems.Xylose)
set_Cp(chems.XyloseOligomer, Cp_cellulosic)
chems.XyloseOligomer.Hf = -182100*cal2joule
chems.XyloseOligomer.formula = "C5H8O4"
append_chemical_copy('ArabinoseOligomer', chems.XyloseOligomer)
# Other
append_new_single_phase_chemical('Z_mobilis', formula="CH1.8O0.5N0.2",
Hf=-31169.39*cal2joule)
append_new_single_phase_chemical('T_reesei', formula="CH1.645O0.445N0.205S0.005",
Hf=-23200.01*cal2joule)
append_new_single_phase_chemical('Biomass', formula="CH1.64O0.39N0.23S0.0035",
Hf=-23200.01*cal2joule)
append_new_single_phase_chemical('Cellulose', formula="C6H10O5", # Glucose monomer minus water
Cp=Cp_cellulosic,
Hf=-233200.06*cal2joule)
append_new_single_phase_chemical('Protein', formula="CH1.57O0.31N0.29S0.007",
Hf=-17618*cal2joule)
append_new_single_phase_chemical('Enzyme', formula="CH1.59O0.42N0.24S0.01",
Hf=-17618*cal2joule)
append_new_single_phase_chemical('Glucan', formula='C6H10O5',
Cp=Cp_cellulosic,
Hf=-233200*cal2joule,
phase='s')
append_new_single_phase_chemical('Xylan', formula="C5H8O4",
Cp=Cp_cellulosic,
Hf=-182100*cal2joule,
phase='s')
append_new_single_phase_chemical('Xylitol', formula="C5H12O5",
Cp=Cp_cellulosic,
Hf=-243145*cal2joule)
append_new_single_phase_chemical('Cellobiose', formula="C12H22O11",
Cp=Cp_cellulosic,
Hf=-480900*cal2joule)
append_new_single_phase_chemical('CSL',
formula='H2.8925O1.3275C1N0.0725S0.00175',
Hf=(chems.Protein.Hf/4
+ chems.Water.Hf/2
+ chems.LacticAcid.Hf/4))
append_chemical_copy('DenaturedEnzyme', chems.Enzyme)
append_chemical_copy('Arabinan', chems.Xylan)
append_chemical_copy('Mannan', chems.Glucan)
append_chemical_copy('Galactan', chems.Glucan)
# TODO: Maybe remove this
# For waste water
append_chemical_copy('WWTsludge', chems.Biomass)
append_chemical_copy('Cellulase', chems.Enzyme)
# New feature in Thermosteam allows salt and solutes to be accounted
# for in VLE; leading to more accurate results. However, it is not included
# here as there is no significant difference in results.
# for i in chems['Glucose', 'Xylose']:
# i.N_solutes = 1
# for i in chems['Sucrose', 'CaSO4', 'AmmoniumSulfate']:
# i.N_solutes = 2
chems.compile()
chems.set_synonym('Lime', 'Ca(OH)2')
chems.set_synonym('Water', 'H2O')
chems.set_synonym('H2SO4', 'SulfuricAcid')
chems.set_synonym('NH3', 'Ammonia')
chems.set_synonym('AmmoniumSulfate', '(NH4)2SO4')
chems.set_synonym('Denaturant', 'Octane')
chems.set_synonym('CO2', 'CarbonDioxide')
return chems
