Issue 10, 2016

Molecular dynamics simulation study of various zeolitic imidazolate framework structures

Abstract

We report the results of a series of molecular dynamics simulations on a number of zinc zeolitic imidazolate framework (ZIF) structures together with some lattice dynamics calculations on ZIF-4, providing information about the flexibilities of these structures. The simulations have used a force field we developed based on ab initio calculations of clusters of ligands and metal cations. We have shown that there are instabilities of the structures of some ZIF structures at low temperatures and high pressures. A rigidity analysis based on the Rigid Unit Mode model shows considerable degree of network flexibility, including a significant elastic flexibility.

Graphical abstract: Molecular dynamics simulation study of various zeolitic imidazolate framework structures

Article information

Article type
Paper
Submitted
08 Sept 2015
Accepted
06 Nov 2015
First published
09 Nov 2015

Dalton Trans., 2016,45, 4289-4302

Author version available

Molecular dynamics simulation study of various zeolitic imidazolate framework structures

M. Gao, A. J. Misquitta, L. H. N. Rimmer and M. T. Dove, Dalton Trans., 2016, 45, 4289 DOI: 10.1039/C5DT03508B

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