Transferrable force fields for van der Waals interactions

Abstract

Quantum mech. calcns. offer an accurate description of atom and mols., however this approach cannot deal with large amt. of atoms (>3,000 light atoms) . Thus on this regime computational chem. often rely on force fields which is a Newtonian approxn. to the quantum mech. results. In generating force field parameters there is always a tradeoff between no. of parameters and accuracy, and these are parameterized for certain phenomenon or environments. More specifically, current general force fields have been tested in predicting adsorption in various porous frameworks such as Metal- Org. Frameworks and Covalent Org. Frameworks. In the present talk, we develop force field parameters for adsorption interactions by fitting parameters to energies generated via quantum mech. calcns. We demonstrate that the force field parameters predict well both structure and energy of systems generated by quantum mech. calcns. The techniques set forth here can be used to generate and validate addnl. parameters to cover the entire periodic table and better predict adsorption in a wide variety of frameworks.

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