Fast and efficient optimization of Molecular Dynamics force fields for microporous materials: Bonded interactions via force matching

摘要

A fast and efficient implementation of the force matching technique is presented and effectively applied to two important members of the microporous family. It enables the development of classical Molecular Dynamics force fields, tailored to each specific structure, starting from detailed ab-initio data. Reliable bonded interaction constants have been obtained for systems of increasing complexity, namely: CH4, CO2, Silicalite, and ZIF-8. The quality of the resulting parametrizations has been assessed, comparing model and reference vibrational spectra. (C) 2014 Elsevier Inc. All rights reserved.