def U_eV(self,T):
"""Internal energy of one formula unit of ideal gas, expressed in eV.
U = ideal_gas.U_eV(T)
Returns a matrix with the same dimensions as T
"""
U_func = get_potential_nist_table(self.thermo_file,'U')
return (self.pbesol_energy_eV + self.zpe +
U_func(T)*constants.physical_constants['joule-electron volt relationship'][0]/constants.N_A
)
def U_eV(self, T):
"""Internal energy of one formula unit of ideal gas, expressed in eV.
U = ideal_gas.U_eV(T)
Returns a matrix with the same dimensions as T
"""
U_func = get_potential_nist_table(self.thermo_file, 'U')
return (
self.pbesol_energy_eV + self.zpe + U_func(T) *
constants.physical_constants['joule-electron volt relationship'][0]
/ constants.N_A)
def H_eV(self,T,*P):
"""Enthalpy of one formula unit of ideal gas, expressed in eV
H = ideal_gas.H_eV(T)
Returns an array with the same dimensions as T
Accepts ideal_gas.H_eV(T,P): P is unused
"""
H_func = get_potential_nist_table(self.thermo_file,'H')
return (self.pbesol_energy_eV + self.zpe +
H_func(T)*constants.physical_constants['joule-electron volt relationship'][0]/constants.N_A
)
def H_eV(self, T, *P):
"""Enthalpy of one formula unit of ideal gas, expressed in eV
H = ideal_gas.H_eV(T)
Returns an array with the same dimensions as T
Accepts ideal_gas.H_eV(T,P): P is unused
"""
H_func = get_potential_nist_table(self.thermo_file, 'H')
return (
self.pbesol_energy_eV + self.zpe + H_func(T) *
constants.physical_constants['joule-electron volt relationship'][0]
/ constants.N_A)
def mu_eV(self,T,P):
"""
Free energy of one formula unit of ideal gas, expressed in eV
mu = ideal_gas.mu_eV(T,P)
T, P may be orthogonal 2D arrays of length m and n, populated in one row/column:
in this case H is an m x n matrix.
T, P may instead be equal-length non-orthogonal 1D arrays, in which case H is a vector
of H values corresponding to T,P pairs.
Other T, P arrays may result in undefined behaviour.
"""
S_func = get_potential_nist_table(self.thermo_file,'S')
S = S_func(T) * constants.physical_constants['joule-electron volt relationship'][0]/constants.N_A
H = self.H_eV(T)
return H - T*S + constants.physical_constants['Boltzmann constant in eV/K'][0] * T * np.log(P/1E5)
def mu_eV(self, T, P):
"""
Free energy of one formula unit of ideal gas, expressed in eV
mu = ideal_gas.mu_eV(T,P)
T, P may be orthogonal 2D arrays of length m and n, populated in one row/column:
in this case H is an m x n matrix.
T, P may instead be equal-length non-orthogonal 1D arrays, in which case H is a vector
of H values corresponding to T,P pairs.
Other T, P arrays may result in undefined behaviour.
"""
S_func = get_potential_nist_table(self.thermo_file, 'S')
S = S_func(T) * constants.physical_constants[
'joule-electron volt relationship'][0] / constants.N_A
H = self.H_eV(T)
return H - T * S + constants.physical_constants[
'Boltzmann constant in eV/K'][0] * T * np.log(P / 1E5)
