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

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...

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Bibliographic Details
Published in:	Journal of Nanotechnology
Main Authors:	Phannika Kanthima, Pikul Puphasuk, Tawun Remsungnen
Format:	Article
Language:	English
Published:	Wiley 2016-01-01
Online Access:	http://dx.doi.org/10.1155/2016/3926089

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