def gas_chemical_potential(species, temperature, fugacity):
"""For a gas, given its temperature (K) and fugacity (Pa), returns
its chemical potential.
Args:
species (string)
temperature (float)
fugacity (float)
Raises:
RuntimeError
"""
if not gasprops.has_key(species):
raise RuntimeError('Data for this gas (%s) is not in gasprops'
'dictionary. Add to hori.thermo.gasprops' %
species)
d = io.gasdata(species)
p = gasprops[species]
electronic_energy = (d['electronic energy'] +
p['electronic energy correction'])
thermo = IdealGasThermo(vib_energies=d['vibrations'],
electronicenergy=electronic_energy,
geometry=p['geometry'],
atoms=d['atoms'],
symmetrynumber=p['symmetrynumber'],
spin=p['spin'])
mu = thermo.get_gibbs_energy(temperature=temperature, pressure=fugacity)
#mu = thermo.get_gibbs_energy(temperature=temperature,pressure=fugacity)
return mu
def gas_chemical_potential(species, temperature, fugacity):
"""For a gas, given its temperature (K) and fugacity (Pa), returns
its chemical potential.
Args:
species (string)
temperature (float)
fugacity (float)
Raises:
RuntimeError
"""
if not gasprops.has_key(species):
raise RuntimeError('Data for this gas (%s) is not in gasprops'
'dictionary. Add to hori.thermo.gasprops' % species)
d = io.gasdata(species)
p = gasprops[species]
electronic_energy = (d['electronic energy'] +
p['electronic energy correction'])
thermo = IdealGasThermo(vib_energies=d['vibrations'],
electronicenergy=electronic_energy,
geometry=p['geometry'],
atoms=d['atoms'],
symmetrynumber=p['symmetrynumber'],
spin=p['spin'])
mu = thermo.get_gibbs_energy(temperature=temperature, pressure=fugacity)
#mu = thermo.get_gibbs_energy(temperature=temperature,pressure=fugacity)
return mu
def __init__(self, temperature, voltage, functional):
self.temperature = temperature
self.voltage = voltage
self.functional = functional
d = io.gasdata('H2') # hydrogen electrode
d['electronic energy correction'] = gasprops['H2'][
'electronic energy correction']
d['geometry'] = gasprops['H2']['geometry']
d['symmetrynumber'] = gasprops['H2']['symmetrynumber']
d['spin'] = gasprops['H2']['spin']
if functional == 'BEEF':
d['electronic energy correction'] = gasprops_BEEF['H2'][
'electronic energy correction']
self.referencepressure = 101325. # Pa, RHE definition
self._previous = {'temperature': None, 'voltage': None}
thermo = IdealGasThermo(
vib_energies=d['vibrations'],
electronicenergy=(d['electronic energy'] +
d['electronic energy correction']),
geometry=d['geometry'],
atoms=d['atoms'],
symmetrynumber=d['symmetrynumber'],
spin=d['spin'])
self._thermo = thermo
self._calculate_G()
def __init__(self, temperature, voltage, functional):
self.temperature = temperature
self.voltage = voltage
self.functional = functional
d = io.gasdata('H2') # hydrogen electrode
d['electronic energy correction'] = gasprops['H2']['electronic energy correction']
d['geometry'] = gasprops['H2']['geometry']
d['symmetrynumber'] = gasprops['H2']['symmetrynumber']
d['spin'] = gasprops['H2']['spin']
if functional == 'BEEF':
d['electronic energy correction'] = gasprops_BEEF['H2']['electronic energy correction']
self.referencepressure = 101325. # Pa, RHE definition
self._previous = {'temperature': None, 'voltage': None}
thermo = IdealGasThermo(vib_energies=d['vibrations'],
electronicenergy=(d['electronic energy'] +
d['electronic energy correction']),
geometry=d['geometry'],
atoms=d['atoms'],
symmetrynumber=d['symmetrynumber'],
spin=d['spin'])
self._thermo = thermo
self._calculate_G()
def __init__(self, gas_list, functional):
gas_dict = {}
for gas, temperature, fugacity in gas_list:
gas_dict[gas] = io.gasdata(gas)
if not gasprops.has_key(gas):
raise RuntimeError('Data for this gas (%s) is not in '
'gasprops dictionary. Add to '
'hori.thermo.gasprops' % gas)
gas_dict[gas]['geometry'] = gasprops[gas]['geometry']
gas_dict[gas]['symmetrynumber'] = \
gasprops[gas]['symmetrynumber']
gas_dict[gas]['spin'] = gasprops[gas]['spin']
gas_dict[gas]['electronic energy correction'] = \
gasprops[gas]['electronic energy correction']
gas_dict[gas]['temperature'] = temperature
gas_dict[gas]['fugacity'] = fugacity
if functional == 'BEEF':
gas_dict[gas]['electronic energy correction'] = \
gasprops_BEEF[gas]['electronic energy correction']
self.gas_dict = gas_dict
self.G = {}
self._calculate_all_Gs()
def __init__(self, gas_list, functional):
gas_dict = {}
for gas, temperature, fugacity in gas_list:
gas_dict[gas] = io.gasdata(gas)
if not gasprops.has_key(gas):
raise RuntimeError('Data for this gas (%s) is not in '
'gasprops dictionary. Add to '
'hori.thermo.gasprops' % gas)
gas_dict[gas]['geometry'] = gasprops[gas]['geometry']
gas_dict[gas]['symmetrynumber'] = \
gasprops[gas]['symmetrynumber']
gas_dict[gas]['spin'] = gasprops[gas]['spin']
gas_dict[gas]['electronic energy correction'] = \
gasprops[gas]['electronic energy correction']
gas_dict[gas]['temperature'] = temperature
gas_dict[gas]['fugacity'] = fugacity
if functional == 'BEEF':
gas_dict[gas]['electronic energy correction'] = \
gasprops_BEEF[gas]['electronic energy correction']
self.gas_dict = gas_dict
self.G = {}
self._calculate_all_Gs()
