We have developed a novel theoretical framework enabling the generation of accurate, transferable and physically-motivated classical empirical force fields for complex systems based entirely on first-principles symmetry adapted perturbation theory (SAPT) calculations. We then applied these methodologies to the specific case of gas adsorption in nanoporous metal-organic framework systems (MOFs). These force fields are free of empirical parameters and contain explicit terms for each of the fundamental chemical interactions (e.g. Pauli repulsion, electrostatics, polarization, dispersion�). Each of these is described using a physically-appropriate functional form, and fit individually to the corresponding term in the SAPT energy decomposition. As such, the resulting force fields are far more robust, yielding the �right answer, for the right reason� and mitigating error cancelation.

Robust, transferable, and physically-motivated force fields for gas adsorption in nanoporous systems

244th National Meeting (2012)

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