ccu.thermo

Convenience functions for calculating thermodynamic quantities.

For a limited number of molecular species, ccu.thermo.chempot provides vibrational zero-point energies and a DFT-parametrized interpolation for chemical potentials between 0 and 1100 K. The parametrization is of the form:

(1)\[ \Delta \mu_{0 \rightarrow T} = b + m T + k_b T \log P\]

where \(T\) and \(P\) are temperature (in K) and pressure (in bar), respectively, \(k_b\) is the Boltzmann constant, and \(b(T)\) and \(m(T)\) are parametrized functions of \(T\) that are unique to each molecule. These two datasets allow one to calculate free energies at any given temperature between 1 and 1000K. That is, given a chemical potential \(\Delta \mu\) and vibrational zero-point energy \(ZPE\), the free energy \(G\) is given by

(2)\[ G = \Delta \mu_{0 \rightarrow T} + ZPE\]
class ccu.thermo._ThermodynamicState(temperature, pressure)[source]

Bases: NamedTuple

Create new instance of _ThermodynamicState(temperature, pressure)

_asdict()

Return a new dict which maps field names to their values.

_field_defaults = {'pressure': 1.0, 'temperature': 273.15}
_fields = ('temperature', 'pressure')
classmethod _make(iterable)

Make a new _ThermodynamicState object from a sequence or iterable

_replace(**kwds)

Return a new _ThermodynamicState object replacing specified fields with new values

pressure: float

Alias for field number 1

temperature: float

Alias for field number 0

Submodules