ThermoDynamics – Reference Guide

This guide is for versions 1.0 Release Candidate 0+

Class ThermoDynamics

    Manage the Thermodynamics aspects of reactions:
    changes in Gibbs Free Energy, Enthalpy, Entropy - and how
    they relate to equilibrium constant, at a given temperature.

    This class does NOT get instantiated

            "K"       (equilibrium constant - from either kinetic or thermodynamic data;
                       if both present, they must match up!)
            "delta_H" (change in Enthalpy: Enthalpy of Products - Enthalpy of Reactants)
            "delta_S" (change in Entropy)
            "delta_G" (change in Gibbs Free Energy)

            Note - at constant temperature T :
                Delta_G = Delta_H - T * Delta_S
                Equilibrium constant = exp(-Delta_G / RT)

name	arguments	returns
K_from_delta_G	delta_G, temp	float
Compute a reaction's equilibrium constant from the thermodynamic data :param delta_G: Change in Gibbs Free Energy (from reactants to products), in Joules :param temp: System's temperature, in degree Kelvins :return: The reaction's equilibrium constant

name

arguments

returns

K_from_delta_G

delta_G, temp

float

        Compute a reaction's equilibrium constant from the thermodynamic data

        :param delta_G: Change in Gibbs Free Energy (from reactants to products), in Joules
        :param temp:    System's temperature, in degree Kelvins
        :return:        The reaction's equilibrium constant

name	arguments	returns
delta_G_from_K	K, temp	float
Compute a reaction's change in its Gibbs Free Energy from its equilibrium constant, at the specified temperature :param K: The reaction's equilibrium constant :param temp: System's temperature, in degree Kelvins :return: The reaction's change in Gibbs Free Energy (from reactants to products), in Joules

name

arguments

returns

delta_G_from_K

K, temp

float

        Compute a reaction's change in its Gibbs Free Energy from its equilibrium constant,
        at the specified temperature

        :param K:       The reaction's equilibrium constant
        :param temp:    System's temperature, in degree Kelvins
        :return:        The reaction's change in Gibbs Free Energy (from reactants to products),
                            in Joules

name	arguments	returns
delta_G_from_enthalpy	delta_H, delta_S, temp	float
Compute the change in Gibbs Free Energy, from Enthalpy and Entropy changes :param delta_H: The reaction's change in Enthalpy (from reactants to products) :param delta_S: The reaction's change in Entropy (from reactants to products) :param temp: System's temperature, in degree Kelvins :return: The reaction's change in Free Energy (from reactants to products)

name

arguments

returns

delta_G_from_enthalpy

delta_H, delta_S, temp

float

        Compute the change in Gibbs Free Energy, from Enthalpy and Entropy changes

        :param delta_H: The reaction's change in Enthalpy (from reactants to products)
        :param delta_S: The reaction's change in Entropy (from reactants to products)
        :param temp:    System's temperature, in degree Kelvins
        :return:        The reaction's change in Free Energy (from reactants to products)

name	arguments	returns
delta_H_from_gibbs	delta_G, delta_S, temp	float
Compute the change in Enthalpy, from changes in Gibbs Free Energy and in Entropy :param delta_G: The reaction's change in Gibbs Free Energy (from reactants to products) :param delta_S: The reaction's change in Entropy (from reactants to products) :param temp: System's temperature, in degree Kelvins :return: The reaction's change in Enthalpy (from reactants to products)

name

arguments

returns

delta_H_from_gibbs

delta_G, delta_S, temp

float

        Compute the change in Enthalpy, from changes in Gibbs Free Energy and in Entropy

        :param delta_G: The reaction's change in Gibbs Free Energy (from reactants to products)
        :param delta_S: The reaction's change in Entropy (from reactants to products)
        :param temp:    System's temperature, in degree Kelvins
        :return:        The reaction's change in Enthalpy (from reactants to products)

name	arguments	returns
delta_S_from_gibbs	delta_G, delta_H, temp	float
Compute the change in Entropy, from changes in the Gibbs Free Energy and in Enthalpy :param delta_G: The reaction's change in Gibbs Free Energy (from reactants to products) :param delta_H: The reaction's change in Enthalpy (from reactants to products) :param temp: System's temperature, in degree Kelvins :return: The reaction's change in Entropy (from reactants to products)

name

arguments

returns

delta_S_from_gibbs

delta_G, delta_H, temp

float

        Compute the change in Entropy, from  changes in the Gibbs Free Energy and in Enthalpy

        :param delta_G: The reaction's change in Gibbs Free Energy (from reactants to products)
        :param delta_H: The reaction's change in Enthalpy (from reactants to products)
        :param temp:    System's temperature, in degree Kelvins
        :return:        The reaction's change in Entropy (from reactants to products)