def test_chemical_ID_parsing():
H2O = tmo.Chemical('H2O,g')
assert H2O.ID == 'H2O'
assert H2O.locked_state == 'g'
Steam = tmo.Chemical('Steam,g', search_ID='H2O')
assert Steam.ID == 'Steam'
assert Steam.locked_state == 'g'
chemicals = tmo.Chemicals(['H2O', 'Ethanol', 'O2,g', 'CO2,g'])
assert [i.ID for i in chemicals] == ['H2O', 'Ethanol', 'O2', 'CO2']
assert [i.locked_state for i in chemicals] == [None, None, 'g', 'g']
with pytest.raises(ValueError):
tmo.Chemical('CO2,v')
def test_component():
import thermosteam as tmo
from qsdsan import Component, Components
from chemicals.elements import molecular_weight
from math import isclose
S_NH4 = Component('S_NH4', formula='NH4+', measured_as='N',
f_BOD5_COD=0, f_uBOD_COD=0, f_Vmass_Totmass=0,
description="Ammonium", particle_size="Soluble",
degradability="Undegradable", organic=False)
assert S_NH4.i_N == 1
assert S_NH4.i_NOD == molecular_weight({'O':4})/molecular_weight({'N':1})
S_NH4.measured_as = None
assert S_NH4.i_mass == 1
S_Ac = Component('S_Ac', formula='CH3COO-', measured_as='COD', f_BOD5_COD=0.717,
f_uBOD_COD=0.863, f_Vmass_Totmass=1,
description="Acetate", particle_size="Soluble",
degradability="Readily", organic=True)
assert S_Ac.i_COD == 1
S_Ac.measured_as = None
assert S_Ac.i_mass == 1
assert S_Ac.i_COD == molecular_weight({'O':4})/molecular_weight({'C':2, 'H':3, 'O':2})
S_HS = Component.from_chemical('S_HS', tmo.Chemical('Hydrosulfide'),
particle_size="Soluble",
degradability="Undegradable", organic=False)
assert S_HS.i_charge < 0
S_HS.measured_as = 'S'
assert S_HS.i_mass > 1
components = Components.load_default(default_compile=False)
#!!! Should we allow None for particle_size, degradability, and organic?
# with pytest.raises(AssertionError):
# H2O = Component.from_chemical('H2O', tmo.Chemical('H2O'))
H2O = Component.from_chemical('H2O', tmo.Chemical('H2O'),
particle_size='Soluble',
degradability='Undegradable', organic=False)
with pytest.raises(ValueError):
components.append(H2O)
components = Components.load_default()
assert components.S_H2.measured_as == 'COD'
assert components.S_H2.i_COD == 1
assert isclose(components.S_N2.i_COD, - molecular_weight({'O':1.5})/molecular_weight({'N':1}), rel_tol=1e-3)
assert isclose(components.S_NO3.i_COD, - molecular_weight({'O':4})/molecular_weight({'N':1}), rel_tol=1e-3)
tmo.settings.set_thermo(components)
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 chemical_database(ID, phase=None, **kwargs):
chemical = tmo.Chemical(ID, **kwargs)
if phase:
chemical.at_state(phase)
chemical.phase_ref = phase
chems.append(chemical)
database_chemicals_dict[ID] = f'{ID}: {chemical.formula}/{chemical.MW}'
return chemical
def chemicals_from_data(data):
new_chemicals = dict(data)
chemical_copies = {}
for ID, kwargs in data.items():
if kwargs:
if 'Copy of' in kwargs:
chemical_copies[ID] = kwargs
else:
new_chemicals[ID] = tmo.Chemical(ID, **kwargs)
else:
new_chemicals[ID] = tmo.Chemical(ID)
for ID, kwargs in chemical_copies.items():
copied_ID = kwargs.pop('Copy of')
try:
copied_chemical = new_chemicals[copied_ID]
except KeyError:
new_chemicals[copied_ID] = copied_chemical = tmo.Chemical(copied_ID)
new_chemicals[ID] = copied_chemical.copy(ID, **kwargs)
return tmo.CompiledChemicals([new_chemicals[i] for i in data])
def append_single_phase_chemical(ID, search_ID=None, **data):
chemical = tmo.Chemical(ID, search_ID=search_ID)
for i, j in data.items():
setattr(chemical, i, j)
try:
chemical.at_state(phase=chemical.phase_ref)
except:
pass
chemical.default()
chems.append(chemical)
def test_repr():
cal2joule = 4.184
Glucan = tmo.Chemical('Glucan', search_db=False, formula='C6H10O5', Hf=-233200*cal2joule, phase='s', default=True)
Glucose = tmo.Chemical('Glucose', phase='s')
CO2 = tmo.Chemical('CO2', phase='g')
HMF = tmo.Chemical('HMF', search_ID='Hydroxymethylfurfural', phase='l', default=True)
Biomass = Glucose.copy(ID='Biomass')
tmo.settings.set_thermo(['Water', 'Ethanol', 'LacticAcid', HMF, Glucose, Glucan, CO2, Biomass])
saccharification = tmo.PRxn([
tmo.Rxn('Glucan + H2O -> Glucose', reactant='Glucan', X=0.9),
tmo.Rxn('Glucan -> HMF + 2H2O', reactant='Glucan', X=0.025)
])
fermentation = tmo.SRxn([
tmo.Rxn('Glucose -> 2LacticAcid', reactant='Glucose', X=0.03),
tmo.Rxn('Glucose -> 2Ethanol + 2CO2', reactant='Glucose', X=0.95),
])
cell_growth = tmo.Rxn('Glucose -> Biomass', reactant='Glucose', X=1.0)
cellulosic_rxnsys = tmo.RxnSys(saccharification, fermentation, cell_growth)
saccharification = eval(repr(saccharification))
fermentation = eval(repr(fermentation))
cell_growth = eval(repr(cell_growth))
cellulosic_rxnsys = eval(repr(cellulosic_rxnsys))
def test_chemical_creation():
CAS = [
'12385-13-6', '7440-59-7', '7439-93-2', '7440-41-7', '7440-42-8',
'7440-44-0', '17778-88-0', '17778-80-2', '14762-94-8', '7440-01-9',
'7440-23-5', '7439-95-4', '7429-90-5', '7440-21-3', '7723-14-0',
'7704-34-9', '22537-15-1', '7440-37-1', '7440-09-7', '7440-70-2',
'7440-20-2', '7440-32-6', '7440-62-2', '7440-47-3', '7439-96-5',
'7439-89-6', '7440-48-4', '7440-02-0', '7440-50-8', '7440-66-6',
'7440-55-3', '7440-56-4', '7440-38-2', '7782-49-2', '10097-32-2',
'7439-90-9', '7440-17-7', '7440-24-6', '7440-65-5', '7440-67-7',
'7440-03-1', '7439-98-7', '7440-26-8', '7440-18-8', '7440-16-6',
'7440-05-3', '7440-22-4', '7440-43-9', '7440-74-6', '7440-31-5',
'7440-36-0', '13494-80-9', '7553-56-2', '7440-63-3', '7440-46-2',
'7440-39-3', '7439-91-0', '7440-45-1', '7440-10-0', '7440-00-8',
'7440-12-2', '7440-19-9', '7440-53-1', '7440-54-2', '7440-27-9',
'7429-91-6', '7440-60-0', '7440-52-0', '7440-30-4', '7440-64-4',
'7439-94-3', '7440-58-6', '7440-25-7', '7440-33-7', '7440-15-5',
'7440-04-2', '7439-88-5', '7440-06-4', '7440-57-5', '7439-97-6',
'7440-28-0', '7439-92-1', '7440-69-9', '7440-08-6', '7440-68-8',
'10043-92-2', '7440-73-5', '7440-14-4', '7440-34-8', '7440-29-1',
'7440-13-3', '7440-61-1', '7439-99-8', '7440-07-5', '7440-35-9',
'7440-51-9', '7440-40-6', '7440-71-3', '7429-92-7', '7440-72-4',
'7440-11-1', '10028-14-5', '22537-19-5', '53850-36-5', '53850-35-4',
'54038-81-2', '54037-14-8', '54037-57-9', '54038-01-6', '54083-77-1',
'54386-24-2', '54084-26-3', '54084-70-7', '54085-16-4', '54085-64-2',
'54100-71-9', '54101-14-3', '54144-19-3', '78-96-6', '97-00-7',
'107-06-2', '120-82-1', '107-20-0', '107-07-3', '100-54-9', '541-50-4',
'123-08-0', '107-21-1', '64-19-7', '75-07-0', '60-35-5', '513-86-0',
'67-64-1', '124-04-9', '7664-41-7', '100-52-7', '71-43-2', '65-85-0',
'100-51-6', '10035-10-6', '123-72-8', '513-85-9', '71-36-3',
'107-92-6', '462-94-2', '124-38-9', '630-08-0', '64-18-6', '120-80-9',
'74-82-8', '79-11-8', '77-92-9', '7647-01-0', '95-48-7', '69-72-7',
'108-39-4', '111-65-9', '124-07-2', '111-16-0', '79-46-9', '7783-06-4',
'109-76-2', '124-13-0', '90-05-1', '6915-15-7', '123-38-6', '132-64-9',
'50-21-5', '431-03-8', '124-40-3', '67-68-5', '141-43-5', '64-17-5',
'50-00-0', '75-12-7', '110-94-1', '56-40-6', '56-81-5', '141-46-8',
'79-14-1', '74-90-8', '1333-74-0', '7722-84-1', '123-31-9',
'7803-49-8', '288-32-4', '120-72-9', '97-65-4', '141-82-2', '133-37-9',
'74-93-1', '67-56-1', '87-89-8', '103-84-4', '91-20-3', '59-67-6',
'7697-37-2', '7727-37-9', '10024-97-2', '121-69-7', '111-87-5',
'7732-18-5', '144-62-7', '7782-44-7', '57-10-3', '85-01-8', '108-95-2',
'7664-38-2', '88-99-3', '57-55-6', '71-23-8', '79-09-4', '288-13-1',
'110-86-1', '87-66-1', '127-17-3', '75-18-3', '110-15-6', '57-50-1',
'7664-93-9', '7446-09-5', '110-01-0', '68-11-1', '108-88-3', '75-50-3',
'57-13-6', '121-33-5', '51-28-5', '60-24-2', '148-24-3', '103-90-2',
'498-02-2', '50-78-2', '123-99-9', '55-21-0', '50-32-8', '120-51-4',
'57-57-8', '58-08-2', '76-22-2', '36653-82-4', '106-44-5', '1003-03-8',
'334-48-5', '132-65-0', '74-95-3', '84-74-2', '1120-48-5', '119-61-9',
'60-29-7', '107-15-3', '2809-21-4', '97-53-0', '111-30-8', '151-67-7',
'15687-27-1', '67-63-0', '143-07-7', '60-33-3', '121-75-5', '79-41-4',
'100-97-0', '119-36-8', '55-63-0', '106-51-4', '106-48-9', '106-46-7',
'110-85-0', '7447-40-7', '7681-11-0', '108-46-3', '81-07-2',
'111-20-6', '7647-14-5', '7681-49-4', '7681-82-5', '57-11-4',
'111-48-8', '102-76-1', '75-25-2', '112-24-3', '50-70-4', '56-23-5',
'56-55-3', '56-87-1', '5329-14-6', '57-88-5', '540-82-9', '58-72-0',
'60-00-4', '60-09-3', '60-12-8', '104-15-4', '62-53-3', '62-75-9',
'63-91-2', '64-67-5', '66-25-1', '67-66-3', '67-72-1', '68-12-2',
'71-41-0', '71-55-6', '74-31-7', '74-83-9', '74-84-0', '74-85-1',
'74-86-2', '74-87-3', '74-88-4', '74-89-5', '74-96-4', '74-97-5',
'74-98-6', '74-99-7', '75-00-3', '75-01-4', '75-02-5', '75-03-6',
'75-04-7', '75-05-8', '75-08-1', '75-09-2', '75-10-5', '75-11-6',
'75-15-0', '75-19-4', '75-21-8', '7637-07-2', '75-26-3', '75-28-5',
'75-29-6', '75-30-9', '75-31-0', '75-33-2', '75-34-3', '75-35-4',
'75-36-5', '75-37-6', '75-38-7', '75-43-4', '75-44-5', '75-45-6',
'75-46-7', '75-52-5', '75-55-8', '75-56-9', '75-61-6', '75-62-7',
'75-63-8', '75-64-9', '75-65-0', '75-66-1', '75-68-3', '75-69-4',
'75-71-8', '75-72-9', '75-73-0', '75-75-2', '75-76-3', '75-77-4',
'75-78-5', '75-79-6', '75-83-2', '75-84-3', '75-85-4', '75-86-5',
'75-87-6', '75-88-7', '75-91-2', '75-97-8', '75-98-9', '76-01-7',
'76-02-8', '76-03-9', '76-05-1', '76-11-9', '76-12-0', '76-13-1',
'76-14-2', '76-15-3', '76-16-4', '76-19-7', '77-47-4', '77-68-9',
'77-73-6', '77-74-7', '77-78-1', '77-79-2', '77-99-6', '78-00-2',
'107-96-0', '78-10-4', '78-11-5', '78-30-8', '78-40-0', '78-59-1',
'78-75-1', '78-76-2', '78-78-4', '78-79-5', '78-81-9', '78-82-0',
'78-83-1', '78-84-2', '78-85-3', '78-86-4', '78-87-5', '78-88-6',
'78-90-0', '78-92-2', '78-93-3', '78-97-7', '78-99-9', '79-00-5',
'79-01-6', '79-02-7', '79-04-9', '79-06-1', '79-10-7', '79-16-3',
'79-20-9', '79-21-0', '79-22-1', '79-24-3', '79-27-6', '79-29-8',
'79-31-2', '79-34-5', '79-36-7', '79-38-9', '79-39-0', '79-43-6',
'79-92-5', '80-05-7', '80-10-4', '80-15-9', '80-43-3', '80-46-6',
'80-47-7', '80-56-8', '80-62-6', '80-73-9', '83-32-9', '83-48-7',
'84-15-1', '84-65-1', '84-66-2', '84-69-5', '84-75-3', '84-76-4',
'84-77-5', '85-44-9', '86-73-7', '86-74-8', '87-41-2', '87-61-6',
'87-68-3', '87-85-4', '88-09-5', '88-18-6', '88-20-0', '88-72-2',
'88-73-3', '88-74-4', '88-85-7', '88-89-1', '89-05-4', '89-83-8',
'89-95-2', '90-00-6', '90-02-8', '90-04-0', '90-11-9', '90-12-0',
'90-13-1', '90-42-6', '91-08-7', '91-10-1', '493-01-6', '91-22-5',
'91-23-6', '91-57-6', '91-63-4', '91-66-7', '92-06-8', '92-24-0',
'92-51-3', '92-52-4', '92-67-1', '92-84-2', '92-87-5', '92-94-4',
'93-51-6', '93-53-8', '93-54-9', '93-56-1', '93-58-3', '93-89-0',
'94-28-0', '94-36-0', '95-13-6', '95-15-8', '95-47-6', '95-49-8',
'95-50-1', '95-51-2', '95-53-4', '95-54-5', '95-57-8', '95-63-6',
'95-65-8', '95-68-1', '95-73-8', '95-76-1', '95-80-7', '95-87-4',
'95-92-1', '95-93-2', '95-96-5', '96-05-9', '96-10-6', '96-14-0',
'96-17-3', '96-18-4', '96-22-0', '96-23-1', '96-24-2', '96-29-7',
'96-31-1', '96-33-3', '96-34-4', '96-37-7', '96-47-9', '96-48-0',
'96-49-1', '96-54-8', '97-62-1', '97-63-2', '97-64-3', '97-72-3',
'97-85-8', '97-86-9', '97-88-1', '97-95-0', '97-99-4', '98-00-0',
'98-01-1', '98-06-6', '98-07-7', '98-08-8', '98-11-3', '98-13-5',
'98-29-3', '98-46-4', '98-54-4', '98-56-6', '98-66-8', '98-82-8',
'98-83-9', '98-85-1', '98-86-2', '98-87-3', '98-88-4', '98-95-3',
'99-04-7', '99-08-1', '99-09-2', '99-12-7', '99-35-4', '99-54-7',
'99-62-7', '99-63-8', '99-65-0', '99-75-2', '99-85-4', '99-86-5',
'99-87-6', '99-93-4', '99-94-5', '99-99-0', '100-00-5', '100-01-6',
'100-10-7', '100-18-5', '100-20-9', '100-21-0', '100-25-4', '100-37-8',
'100-40-3', '100-41-4', '100-42-5', '100-44-7', '100-46-9', '100-47-0',
'100-50-5', '100-53-8', '100-60-7', '100-61-8', '100-63-0', '100-64-1',
'100-66-3', '100-68-5', '100-74-3', '100-80-1', '101-54-2', '101-68-8',
'101-81-5', '101-83-7', '101-84-8', '101-97-3', '102-01-2', '102-25-0',
'102-36-3', '542-92-7', '102-69-2', '102-70-5', '102-71-6', '102-82-9',
'10043-35-3', '103-09-3', '103-11-7', '103-23-1', '103-29-7',
'103-50-4', '103-65-1', '103-69-5', '103-70-8', '103-71-9', '103-73-1',
'103-76-4', '104-01-8', '104-46-1', '104-51-8', '104-57-4', '104-72-3',
'104-76-7', '104-87-0', '105-05-5', '105-08-8', '105-30-6', '105-34-0',
'105-37-3', '105-38-4', '105-39-5', '105-45-3', '105-46-4', '105-53-3',
'105-54-4', '105-56-6', '105-57-7', '105-58-8', '105-59-9', '105-60-2',
'105-66-8', '105-67-9', '106-20-7', '106-27-4', '106-31-0', '106-32-1',
'106-33-2', '106-35-4', '106-36-5', '106-37-6', '106-38-7', '106-42-3',
'106-43-4', '106-47-8', '106-49-0', '106-50-3', '106-63-8', '106-65-0',
'106-88-7', '106-89-8', '106-92-3', '106-93-4', '106-94-5', '106-97-8',
'106-98-9', '106-99-0', '107-00-6', '107-02-8', '107-03-9', '107-05-1',
'107-10-8', '107-11-9', '107-12-0', '107-13-1', '107-16-4', '107-18-6',
'107-19-7', '107-22-2', '107-25-5', '107-29-9', '107-30-2', '107-31-3',
'107-39-1', '107-40-4', '107-41-5', '107-47-1', '107-52-8', '107-83-5',
'107-87-9', '107-88-0', '107-89-1', '107-98-2', '108-01-0', '108-03-2',
'108-05-4', '108-08-7', '108-10-1', '108-11-2', '108-18-9', '108-20-3',
'108-21-4', '108-22-5', '108-24-7', '108-29-2', '108-30-5', '108-31-6',
'108-32-7', '108-36-1', '108-38-3', '108-42-9', '108-43-0', '108-44-1',
'108-45-2', '108-48-5', '108-55-4', '108-57-6', '108-59-8', '108-64-5',
'108-65-6', '108-67-8', '108-68-9', '108-70-3', '108-75-8', '108-78-1',
'108-82-7', '108-83-8', '108-86-1', '108-87-2', '108-89-4', '108-90-7',
'108-91-8', '108-93-0', '108-94-1', '108-98-5', '108-99-6', '109-06-8',
'109-21-7', '109-43-3', '109-49-9', '109-52-4', '109-55-7', '109-60-4',
'109-64-8', '109-65-9', '109-66-0', '109-67-1', '109-69-3', '109-73-9',
'109-74-0', '109-75-1', '109-77-3', '109-78-4', '109-79-5', '109-83-1',
'109-86-4', '109-87-5', '109-89-7', '109-92-2', '109-93-3', '109-94-4',
'109-97-7', '109-99-9', '110-00-9', '110-02-1', '110-05-4', '110-12-3',
'110-18-9', '110-19-0', '110-27-0', '110-33-8', '110-38-3', '110-42-9',
'110-43-0', '110-54-3', '110-56-5', '110-58-7', '110-59-8', '110-61-2',
'110-62-3', '110-63-4', '110-65-6', '110-66-7', '110-71-4', '110-74-7',
'110-77-0', '110-80-5', '110-81-6', '110-82-7', '110-83-8', '110-88-3',
'110-89-4', '110-91-8', '110-96-3', '110-97-4', '110-99-6', '111-01-3',
'111-11-5', '111-13-7', '111-14-8', '111-15-9', '111-26-2', '111-27-3',
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'628-87-5', '632-51-9', '662-01-1', '679-86-7', '685-63-2', '765-30-0',
'766-07-4', '837-08-1', '993-10-2', '15507-13-8', '1191-87-3',
'1191-99-7', '1195-14-8', '1123-00-8', '3228-03-3', '1528-48-9',
'1551-27-5', '1559-34-8', '1453-24-3', '497-25-6', '1599-67-3',
'1691-17-4', '1795-05-7', '1805-22-7', '1885-48-9', '1889-67-4',
'2039-93-2', '2110-78-3', '2150-02-9', '2163-42-0', '2274-11-5',
'2366-36-1', '2456-27-1', '2550-06-3', '2652-13-3', '2690-08-6',
'2752-17-2', '2768-02-7', '999-21-3', '3006-96-0', '3010-96-6',
'3238-40-2', '3385-78-2', '3524-73-0', '3645-00-9', '3682-91-5',
'3698-94-0', '3822-68-2', '4062-60-6', '4253-34-3', '4439-20-7',
'4445-07-2', '4485-09-0', '4588-18-5', '307-59-5', '431-63-0',
'537-40-6', '589-40-2', '626-95-9', '632-15-5', '872-93-5',
'1184-58-3', '1191-41-9', '5451-52-5', '5500-21-0', '5650-20-4',
'6145-31-9', '1454-84-8', '6228-73-5', '6294-34-4', '6362-80-7',
'6881-94-3', '628-08-0', '7209-38-3', '7307-55-3', '7327-60-8',
'7351-61-3', '7364-19-4', '7782-78-7', '10192-32-2', '10220-23-2',
'10493-43-3', '10605-40-0', '13027-88-8', '13465-77-5', '13831-30-6',
'2432-63-5', '14752-75-1', '14814-09-6', '15869-87-1', '16587-40-9',
'15403-89-1', '16630-91-4', '16746-86-4', '138495-42-8', '17312-44-6',
'17689-77-9', '18328-90-0', '18435-53-5', '18835-34-2', '20207-13-0',
'21282-97-3', '23778-52-1', '23783-42-8', '24615-84-7', '24800-25-7',
'4454-05-1', '2998-08-5', '3071-32-7', '13151-34-3', '56706-10-6',
'57018-52-7', '7154-79-2', '4032-94-4', '25714-71-0', '698-87-3',
'3004-93-1', '3726-45-2', '25961-89-1', '37910-77-3', '6064-63-7',
'1502-22-3', '925-54-2', '3404-58-8', '3525-25-5', '6418-41-3',
'6047-69-4', '5756-43-4', '34885-03-5', '33021-02-2', '307-45-9',
'29911-27-1', '2292-79-7', '2752-99-0', '4813-50-7', '7789-25-5',
'993-07-7', '20333-39-5', '37143-54-7', '371-78-8', '373-80-8',
'591-96-8', '592-44-9', '598-26-5', '632-50-8', '646-05-9', '694-92-8',
'1520-42-9', '1860-27-1', '2980-71-4', '3055-14-9', '3878-46-4',
'6163-64-0', '6737-11-7', '10410-35-2', '13511-13-2', '13556-58-6',
'14290-92-7', '15869-89-3', '10025-78-2', '19269-28-4', '10102-43-9',
'10604-69-0', '4098-71-9', '2876-53-1', '54839-24-6', '1323-65-5',
'17496-08-1', '821-11-4', '55334-42-4', '132259-10-0', '83-46-5',
'692-45-5', '542-10-9', '60435-70-3', '5451-92-3', '5454-79-5',
'1821-27-8', '67-47-0', '21956-56-9', '106-68-3', '766-90-5',
'7758-02-3', '7647-15-6', '3377-92-2', '7775-38-4', '4538-37-8',
'2038-03-1', '115-09-3', '5470-11-1', '110-16-7', '140-10-3',
'110-17-8', '112-80-1', '3603-45-0', '144-55-8', '7775-09-9',
'7681-38-1', '127-08-2', '127-09-3', '532-32-1', '631-61-8',
'13151-05-8', '13151-06-9', '13463-39-3', '1551-32-2', '17312-77-5',
'18970-30-4', '1961-96-2', '25360-10-5', '26158-99-6', '2884-06-2',
'3404-71-5', '375-96-2', '38514-05-5', '6117-98-2', '6196-58-3',
'871-28-3', '13286-92-5', '18912-81-7', '17059-44-8', '148-18-5',
'21460-36-6', '10441-57-3', '63444-56-4', '4286-23-1', '4773-83-5',
'40650-41-7', '28553-12-0', '107-93-7', '764-42-1', '931-88-4',
'14919-01-8', '4923-91-5', '110-57-6', '7688-21-3', '149-30-4',
'1207-12-1', '62-56-6', '141-53-7', '498-07-7', '4427-96-7',
'375-03-1', '22410-44-2', '1964-45-0', '38514-03-3', '59919-41-4',
'65185-89-9', '546-89-4', '35112-74-4', '51526-06-8', '1100-10-3',
'463-40-1', '590-18-1', '623-36-9', '646-04-8', '645-49-8',
'6434-77-1', '112-62-9', '14465-68-0', '1305-62-0', '7783-20-2',
'1590-87-0', '1066-35-9', '1111-74-6', '13465-78-6', '4109-96-0',
'75-54-7', '2487-90-3', '19287-45-7', '992-94-9', '3811-04-9',
'55735-23-4', '14762-55-1', '7331-52-4', '142-47-2', '51655-57-3',
'21482-12-2', '13349-10-5', '21078-81-9', '10192-30-0', '66325-11-9',
'2141-58-4', '124-41-4', '359-15-9', '148462-57-1', '38433-80-6',
'23305-64-8', '64001-06-5', '94023-15-1', '31283-14-4', '19177-04-9',
'78-01-3', '39972-78-6', '61868-14-2', '78448-33-6', '75-24-1',
'97-93-8', '100-99-2', '2471-08-1', '78024-33-6', '5809-59-6',
'1284-72-6', '16940-66-2', '7681-52-9', '7631-90-5', '7632-00-0',
'13453-80-0', '7558-80-7', '577-11-7', '19295-81-9', '50-81-7'
]
for i in CAS:
tmo.Chemical(
'chemical',
search_ID=i) # Simply make sure they can be created without errors
def load_default(cls,
use_default_data=True,
store_data=True,
default_compile=True):
'''
Create and return a :class:`Components` or :class:`CompiledComponents`
object containing all default :class:`Component` objects.
Parameters
----------
use_default_data : bool, optional
Whether to use default cache data. The default is True.
store_data : bool, optional
Whether to store the default data as cache. The default is True.
default_compile : bool, optional
Whether to compile the default :class:`Components`. The default is True.
Returns
-------
A :class:`Components` or :class:`CompiledComponents` object with
default :class:`Component` objects.
.. note::
[1] Component-specific properties are defined in ./data/component.cvs.
[2] When `default_compile` is True, all essential chemical-specific properties
(except molar volume model and normal boiling temperature) that are missing will
be defaulted to those of water.
[3] When `default_compile` is True, missing molar volume models will be defaulted
according to particle sizes: particulate or colloidal -> 1.2e-5 m3/mol,
soluble -> copy from urea, dissolved gas -> copy from CO2.
[4] When `default_compile` is True, missing normal boiling temoerature will be
defaulted according to particle sizes: particulate or colloidal -> copy from NaCl,
soluble -> copy from urea, dissolved gas -> copy from CO2.
'''
import os
path = os.path.join(os.path.dirname(os.path.realpath(__file__)),
'data/_components.tsv')
del os
new = cls.load_from_file(path=path,
use_default_data=True,
store_data=True)
H2O = Component.from_chemical('H2O',
tmo.Chemical('H2O'),
i_charge=0,
f_BOD5_COD=0,
f_uBOD_COD=0,
f_Vmass_Totmass=0,
description="Water",
particle_size='Soluble',
degradability='Undegradable',
organic=False)
new.append(H2O)
if default_compile:
isa = isinstance
for i in new:
i.default()
if not i.Tb:
if i.particle_size == 'Soluble':
i.Tb = tmo.Chemical('urea').Tb
elif i.particle_size == 'Dissolved gas':
i.Tb = tmo.Chemical('CO2').Tb
else:
i.Tb = tmo.Chemical('NaCl').Tb
if (isa(i.V, _TMH) and
(len(i.V.models) == 0 or
(i.V[0].Tmin > 298.15 or i.V[0].Tmax < 298.15))) or (
isa(i.V, _PH) and
(len(i.V.l.models) == 0 or
(i.V.l[0].Tmin > 298.15 or i.V.l[0].Tmax < 298.15))):
if i.particle_size == 'Soluble':
i.copy_models_from(tmo.Chemical('urea'), names=('V', ))
elif i.particle_size in ('Particulate', 'Colloidal'):
try:
i.V.add_model(1.2e-5)
except AttributeError:
i.V.l.add_model(1.2e-5) # m^3/mol
i.V.s.add_model(1.2e-5)
else:
i.copy_models_from(tmo.Chemical('CO2'), names=('V', ))
for j in ('sigma', 'epsilon', 'kappa', 'Cn', 'mu', 'Psat',
'Hvap'):
if isa(getattr(i, j),
_TMH) and len(getattr(i, j).models) > 0:
continue
elif isa(getattr(i, j),
_PH) and len(getattr(i, j).l.models) > 0:
continue
i.copy_models_from(H2O, names=(j, ))
new.compile()
return new
# -*- coding: utf-8 -*-
"""
Created on Tue Feb 4 06:42:02 2020
@author: yoelr
"""
from thermosteam import functional as fn
import thermosteam as tmo
__all__ = ('lipidcane_chemicals', 'pretreatment_chemicals',
'ethanol_chemicals', 'biodiesel_chemicals')
# %% Define common chemicals
Biodiesel = tmo.Chemical('Biodiesel', search_ID='Methyl oleate')
lipidcane_chemicals = tmo.Chemicals([
'Water', 'Methanol', 'Ethanol', 'Glycerol', 'Glucose', 'Sucrose', 'H3PO4',
'P4O10', 'CO2', 'Octane', 'O2', Biodiesel
])
(Water, Methanol, Ethanol, Glycerol, Glucose, Sucrose, H3PO4, P4O10, CO2,
Octane, O2, Biodiesel) = lipidcane_chemicals
O2.at_state(phase='g')
CO2.at_state(phase='g')
H3PO4.at_state(phase='s')
P4O10.at_state(phase='s')
Glucose.at_state(phase='s')
Sucrose.at_state(phase='s')
# %% Define new chemicals
def create_chemicals():
### Define common chemicals ###
Biodiesel = tmo.Chemical('Biodiesel', search_ID='Methyl oleate')
lipidcane_chemicals = tmo.Chemicals([
'Water', 'Methanol', 'Ethanol', 'Glycerol', 'Glucose', 'Sucrose',
'H3PO4', 'P4O10', 'CO2', 'Octane', 'O2', Biodiesel, 'CH4'
])
(Water, Methanol, Ethanol, Glycerol, Glucose, Sucrose, H3PO4, P4O10, CO2,
Octane, O2, Biodiesel, CH4) = lipidcane_chemicals
O2.at_state(phase='g')
CH4.at_state(phase='g')
CO2.at_state(phase='g')
H3PO4.at_state(phase='s')
P4O10.at_state(phase='s')
Glucose.at_state(phase='s')
Sucrose.at_state(phase='s')
### Define new chemicals ###
def create_new_chemical(ID, phase='s', **constants):
solid = tmo.Chemical.blank(ID, phase=phase, **constants)
lipidcane_chemicals.append(solid)
return solid
Ash = create_new_chemical('Ash', MW=1.)
Cellulose = create_new_chemical(
'Cellulose',
formula="C6H10O5", # Glucose monomer minus water
Hf=-975708.8)
Hemicellulose = create_new_chemical(
'Hemicellulose',
formula="C5H8O5", # Xylose monomer minus water
Hf=-761906.4)
Flocculant = create_new_chemical('Flocculant', MW=1.)
Lignin = create_new_chemical(
'Lignin',
formula='C8H8O3', # Vainillin
Hf=-452909.632)
Solids = create_new_chemical('Solids', MW=1.)
DryYeast = create_new_chemical('DryYeast', MW=1., CAS='Yeast')
CaO = create_new_chemical('CaO', formula='CaO')
HCl = create_new_chemical('HCl', formula='HCl')
NaOH = create_new_chemical('NaOH', formula='NaOH')
NaOCH3 = create_new_chemical('NaOCH3', formula='NaOCH3')
Lipid = create_new_chemical('Lipid',
phase='l',
formula='C57H104O6',
Hf=-2193.7e3)
Lipid.Dortmund.set_group_counts_by_name({
'CH3': 3,
'CH2': 41,
'CH': 1,
'CH=CH': 3,
'CH2COO': 3
})
### Fill missing properties ###
# Assume properties are similar for trioleate and tripalmitin
Tripalmitin = tmo.Chemical('Tripalmitin').at_state(phase='l', copy=True)
Lipid.copy_models_from(Tripalmitin, ['V', 'sigma', 'kappa', 'Cn'])
# Assume a constant volume for lipid
lipid_molar_volume = fn.rho_to_V(rho=900, MW=Lipid.MW)
Lipid.V.add_model(lipid_molar_volume)
# Insolubles occupy a significant volume
insoluble_solids = (Ash, Cellulose, Hemicellulose, Flocculant, Lignin,
Solids, DryYeast, P4O10)
# Solubles don't occupy much volume
soluble_solids = (CaO, HCl, NaOH, H3PO4, Glucose, Sucrose)
for chemical in insoluble_solids:
V = fn.rho_to_V(rho=1540, MW=chemical.MW)
chemical.V.add_model(V, top_priority=True)
for chemical in soluble_solids:
V = fn.rho_to_V(rho=1e5, MW=chemical.MW)
chemical.V.add_model(V, top_priority=True)
# Assume sodium methoxide has some of the same properities as methanol
LiquidMethanol = Methanol.at_state(phase='l', copy=True)
NaOCH3.copy_models_from(LiquidMethanol, ['V', 'sigma', 'kappa', 'Cn'])
# Add constant models for molar heat capacity of solids
Ash.Cn.add_model(0.09 * 4.184 * Ash.MW)
CaO.Cn.add_model(1.02388 * CaO.MW)
Cellulose.Cn.add_model(1.364 * Cellulose.MW)
Hemicellulose.Cn.add_model(1.364 * Hemicellulose.MW)
Flocculant.Cn.add_model(4.184 * Flocculant.MW)
Lignin.Cn.add_model(1.364 * Lignin.MW)
Solids.Cn.add_model(1.100 * Solids.MW)
for chemical in lipidcane_chemicals:
chemical.default()
lipidcane_chemicals.compile()
lipidcane_chemicals.set_synonym('Water', 'H2O')
return lipidcane_chemicals
def create_ethanol_subsystem_example():
"""
Test BioSTEAM by creating a conventional sugarcane fermentation and ethanol
purification process.
Examples
--------
>>> ethanol_sys = create_ethanol_subsystem_example()
>>> # The sugarcane_example_subsystem flowsheet may help for accessing units
>>> from biosteam import main_flowsheet as F
>>> fs = F.flowsheet['ethanol_subsystem_example']
>>> fs.unit # Check unit operation registry
Register:
<Fermentation: R301>
<StorageTank: T301>
<VentScrubber: D301>
<SolidsCentrifuge: C301>
<Mixer: M302>
<Pump: P301>
<HXprocess: H302>
<BinaryDistillation: D302>
<Pump: P302>
<Mixer: M303>
<BinaryDistillation: D303>
<Pump: P303>
<HXutility: H303>
<MolecularSieve: U301>
>>> R301 = fs.unit.R301 # Get unit operation
"""
original_flowsheet = main_flowsheet.get_flowsheet()
main_flowsheet.set_flowsheet('ethanol_subsystem_example')
### Create property package ###
chemicals = tmo.Chemicals(
['Water', 'Ethanol', 'Glucose',
'Sucrose', 'H3PO4', 'P4O10',
'CO2', 'Octane', 'O2']
)
Water, Ethanol, Glucose, Sucrose, H3PO4, P4O10, CO2, Octane, O2 = chemicals
CO2.at_state(phase='g')
H3PO4.at_state(phase='s')
P4O10.at_state(phase='s')
Glucose.at_state(phase='s')
Sucrose.at_state(phase='s')
DryYeast = tmo.Chemical('DryYeast', MW=1., phase='s',
search_db=False, default=True, CAS='Yeast')
chemicals.append(DryYeast)
Ash = tmo.Chemical('Ash', MW=1., search_db=False, phase='s', default=True)
chemicals.append(Ash)
# Insolubles occupy a significant volume
insoluble_solids = (Ash, DryYeast)
# Solubles don't occupy much volume
soluble_solids = (H3PO4, Glucose, Sucrose)
for chemical in insoluble_solids:
V = fn.rho_to_V(rho=1540, MW=chemical.MW)
chemical.V.add_model(V, top_priority=True)
for chemical in soluble_solids:
V = fn.rho_to_V(rho=1e5, MW=chemical.MW)
chemical.V.add_model(V, top_priority=True)
# Add constant models for molar heat capacity of solids
Ash.Cn.add_model(0.09 * 4.184 * Ash.MW)
for chemical in chemicals: chemical.default()
bst.settings.set_thermo(chemicals)
chemicals.set_synonym('Water', 'H2O')
### Create fresh streams ###
# Fresh water
stripping_water = bst.Stream('stripping_water', Water=5000, units='kg/hr')
fermentation_feed = bst.Stream('fermentation_feed', phase='l',
Glucose=21.11,
Sucrose=125.9,
Water=1370 + 4409,
H3PO4=0.7575,
DryYeast=1.03e+04)
# Ethanol Production
R301 = units.Fermentation('R301', outs=('CO2', ''), tau=9, efficiency=0.90, N=4)
T301 = units.StorageTank('T301', tau=4, vessel_material='Carbon steel')
T301.line = 'Beer tank'
D301 = units.VentScrubber('D301', ins=(stripping_water, R301-0), gas=('CO2',))
# Separate 99% of yeast
C301 = units.SolidsCentrifuge('C301', outs=('recycle_yeast', ''),
split=(1, 0.99999, 1, 0.96, 0.01),
order=('Ethanol', 'Glucose', 'H3PO4',
'Water', 'DryYeast'),
solids=('DryYeast',))
C301.split[:] = 1. - C301.split
# Mix in Water
M302 = units.Mixer('M302')
P301 = units.Pump('P301')
# Heat up before beer column
# Exchange heat with stillage
H302 = units.HXprocess('H302', outs=('', 'stillage'),
phase0='l', phase1='l', U=1.28)
# Beer column
x_bot = 3.910570816782338e-06
y_top = 0.34508430224337167
D302 = units.BinaryDistillation('D302', P=101325,
y_top=y_top, x_bot=x_bot, k=1.25,
LHK=('Ethanol', 'Water'))
D302.tray_material = 'Stainless steel 304'
D302.vessel_material = 'Stainless steel 304'
D302.boiler.U = 1.85
P302 = units.Pump('P302')
# Mix ethanol Recycle (Set-up)
M303 = units.Mixer('M303')
x_bot = 3.910570816782338e-06
y_top = 0.7906528373264998
D303 = units.BinaryDistillation('D303', P=101325,
y_top=y_top, x_bot=x_bot, k=1.25,
LHK=('Ethanol', 'Water'),
tray_material='Stainless steel 304',
vessel_material='Stainless steel 304',
is_divided=True)
D303.boiler.U = 1.85
P303 = units.Pump('P303')
# Superheat vapor for mol sieve
H303 = units.HXutility('H303', T=115+273.15, V=1)
# Molecular sieve
U301 = units.MolecularSieve('U301',
split=(2165.14/13356.04, 1280.06/1383.85),
order=('Ethanol', 'Water'))
fermentation_feed-R301-1-T301-0-C301
(C301-1, D301-1)-M302-P301
(P301-0, P302-0)-H302-0-D302-1-P302
(D302-0, U301-0)-M303-0-D303-0-H303-U301
D303-1-P303
ethanol_subsystem_example = main_flowsheet.create_system('ethanol_subsystem_example')
ethanol_subsystem_example.simulate()
main_flowsheet.set_flowsheet(original_flowsheet)
return ethanol_subsystem_example
