Hello LAMMPS users,
I would like to calculate the enthalpy of vaporization of a molecule using the cohesive energy density (E_CED) with the following equation:
Dhv = E_CEDMW/rho + RT
Where Dhv is the enthalpy of vaporization in kcal/mol, E_CED is the cohesive energy density in kcal/m^3, MW is the molecular weight of the molecule in kg/mol, rho is the density of the simulation in kg/m^3, R is the universal gas constant, and T is the temperature.
E_CED is defined as the total intermolecular nonbond energy per unit volume. I interpret this as the intermolecular evdwl + ecoul + elong. Is this correct? If so, is there a way to break down the evdwl to its intramolecular and intermolecular components?