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Journal of Nanotechnology
Volume 2016, Article ID 3926089, 6 pages
http://dx.doi.org/10.1155/2016/3926089
Research Article

Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8

1Department of Mathematics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand
2Faculty of Applied Science and Engineering, Khon Kaen University, Nong Khai Campus, Nong Khai 43000, Thailand

Received 11 February 2016; Accepted 4 May 2016

Academic Editor: Simon Joseph Antony

Copyright © 2016 Phannika Kanthima et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]) using quantum binding energies of CH4-[C4N2H5] complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.