A transferable intermolecular potential energy function has been developed for both methane and diatomic nitrogen for use in heterogeneous matter. The inclusion of many-body polarization and coupled-dipole van der Waals interactions from the same model give our potentials generality and accuracy that is otherwise difficult to achieve. Potential parameters are fit to match high level ab initio energies for selected dimer geometries, and are verified via energy calculations over a thermal distribution of trimer geometries as well as bulk pressure-density isotherms. The potentials are shown to reproduce thermodynamic properties over a broad range of conditions and are being applied in simulations of gas separations in Metal Organic Materials.

Precision modeling of methane and nitrogen using transferable potential energy functions

243rd National Meeting (2012)

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