def generateThermo(self):
"""
Generate the thermodynamic data for the species and fit it to the
desired heat capacity model (as specified in the `thermoClass`
attribute).
"""
if self.thermoClass.lower() not in ['wilhoit', 'nasa']:
raise Exception('Unknown thermodynamic model "{0}".'.format(
self.thermoClass))
species = self.species
logging.info('Generating {0} thermo model for {1}...'.format(
self.thermoClass, species))
Tlist = numpy.arange(10.0, 3001.0, 10.0, numpy.float64)
Cplist = numpy.zeros_like(Tlist)
H298 = 0.0
S298 = 0.0
conformer = self.species.conformer
for i in range(Tlist.shape[0]):
Cplist[i] += conformer.getHeatCapacity(Tlist[i])
H298 += conformer.getEnthalpy(298.) + conformer.E0.value_si
S298 += conformer.getEntropy(298.)
if not any([
isinstance(mode, (LinearRotor, NonlinearRotor))
for mode in conformer.modes
]):
# Monatomic species
linear = False
Nfreq = 0
Nrotors = 0
Cp0 = 2.5 * constants.R
CpInf = 2.5 * constants.R
else:
# Polyatomic species
linear = True if isinstance(conformer.modes[1],
LinearRotor) else False
Nfreq = len(conformer.modes[2].frequencies.value)
Nrotors = len(conformer.modes[3:])
Cp0 = (3.5 if linear else 4.0) * constants.R
CpInf = Cp0 + (Nfreq + 0.5 * Nrotors) * constants.R
wilhoit = Wilhoit()
if Nfreq == 0 and Nrotors == 0:
wilhoit.Cp0 = (Cplist[0], "J/(mol*K)")
wilhoit.CpInf = (Cplist[0], "J/(mol*K)")
wilhoit.B = (500., "K")
wilhoit.H0 = (0.0, "J/mol")
wilhoit.S0 = (0.0, "J/(mol*K)")
wilhoit.H0 = (H298 - wilhoit.getEnthalpy(298.15), "J/mol")
wilhoit.S0 = (S298 - wilhoit.getEntropy(298.15), "J/(mol*K)")
else:
wilhoit.fitToData(Tlist, Cplist, Cp0, CpInf, H298, S298, B0=500.0)
if self.thermoClass.lower() == 'nasa':
species.thermo = wilhoit.toNASA(Tmin=10.0, Tmax=3000.0, Tint=500.0)
else:
species.thermo = wilhoit
def generateThermo(self):
"""
Generate the thermodynamic data for the species and fit it to the
desired heat capacity model (as specified in the `thermoClass`
attribute).
"""
if self.thermoClass.lower() not in ['wilhoit', 'nasa']:
raise Exception('Unknown thermodynamic model "{0}".'.format(self.thermoClass))
species = self.species
logging.debug('Generating {0} thermo model for {1}...'.format(self.thermoClass, species))
if species.thermo is not None:
logging.info("Thermo already generated for species {}. Skipping thermo generation.".format(species))
return None
Tlist = np.arange(10.0, 3001.0, 10.0, np.float64)
Cplist = np.zeros_like(Tlist)
H298 = 0.0
S298 = 0.0
conformer = self.species.conformer
for i in range(Tlist.shape[0]):
Cplist[i] += conformer.getHeatCapacity(Tlist[i])
H298 += conformer.getEnthalpy(298.) + conformer.E0.value_si
S298 += conformer.getEntropy(298.)
if not any([isinstance(mode, (LinearRotor, NonlinearRotor)) for mode in conformer.modes]):
# Monatomic species
linear = False
Nfreq = 0
Nrotors = 0
Cp0 = 2.5 * constants.R
CpInf = 2.5 * constants.R
else:
# Polyatomic species
linear = True if isinstance(conformer.modes[1], LinearRotor) else False
Nfreq = len(conformer.modes[2].frequencies.value)
Nrotors = len(conformer.modes[3:])
Cp0 = (3.5 if linear else 4.0) * constants.R
CpInf = Cp0 + (Nfreq + 0.5 * Nrotors) * constants.R
wilhoit = Wilhoit()
if Nfreq == 0 and Nrotors == 0:
wilhoit.Cp0 = (Cplist[0],"J/(mol*K)")
wilhoit.CpInf = (Cplist[0],"J/(mol*K)")
wilhoit.B = (500.,"K")
wilhoit.H0 = (0.0,"J/mol")
wilhoit.S0 = (0.0,"J/(mol*K)")
wilhoit.H0 = (H298 -wilhoit.getEnthalpy(298.15), "J/mol")
wilhoit.S0 = (S298 - wilhoit.getEntropy(298.15),"J/(mol*K)")
else:
wilhoit.fitToData(Tlist, Cplist, Cp0, CpInf, H298, S298, B0=500.0)
if self.thermoClass.lower() == 'nasa':
species.thermo = wilhoit.toNASA(Tmin=10.0, Tmax=3000.0, Tint=500.0)
else:
species.thermo = wilhoit
def generate_thermo(self):
"""
Generate the thermodynamic data for the species and fit it to the
desired heat capacity model (as specified in the `thermo_class`
attribute).
"""
if self.thermo_class.lower() not in ['wilhoit', 'nasa']:
raise InputError('Unknown thermodynamic model "{0}".'.format(
self.thermo_class))
species = self.species
logging.debug('Generating {0} thermo model for {1}...'.format(
self.thermo_class, species))
if species.thermo is not None:
logging.info(
"Thermo already generated for species {}. Skipping thermo generation."
.format(species))
return None
Tlist = np.arange(10.0, 3001.0, 10.0, np.float64)
Cplist = np.zeros_like(Tlist)
H298 = 0.0
S298 = 0.0
conformer = self.species.conformer
for i in range(Tlist.shape[0]):
Cplist[i] += conformer.get_heat_capacity(Tlist[i])
H298 += conformer.get_enthalpy(298.) + conformer.E0.value_si
S298 += conformer.get_entropy(298.)
if not any([
isinstance(mode, (LinearRotor, NonlinearRotor))
for mode in conformer.modes
]):
# Monatomic species
n_freq = 0
n_rotors = 0
Cp0 = 2.5 * constants.R
CpInf = 2.5 * constants.R
else:
# Polyatomic species
linear = True if isinstance(conformer.modes[1],
LinearRotor) else False
n_freq = len(conformer.modes[2].frequencies.value)
n_rotors = len(conformer.modes[3:])
Cp0 = (3.5 if linear else 4.0) * constants.R
CpInf = Cp0 + (n_freq + 0.5 * n_rotors) * constants.R
wilhoit = Wilhoit()
if n_freq == 0 and n_rotors == 0:
wilhoit.Cp0 = (Cplist[0], "J/(mol*K)")
wilhoit.CpInf = (Cplist[0], "J/(mol*K)")
wilhoit.B = (500., "K")
wilhoit.H0 = (0.0, "J/mol")
wilhoit.S0 = (0.0, "J/(mol*K)")
wilhoit.H0 = (H298 - wilhoit.get_enthalpy(298.15), "J/mol")
wilhoit.S0 = (S298 - wilhoit.get_entropy(298.15), "J/(mol*K)")
else:
wilhoit.fit_to_data(Tlist,
Cplist,
Cp0,
CpInf,
H298,
S298,
B0=500.0)
if self.thermo_class.lower() == 'nasa':
species.thermo = wilhoit.to_nasa(Tmin=10.0,
Tmax=3000.0,
Tint=500.0)
else:
species.thermo = wilhoit