Jump to main content
Jump to site search

Issue 10, 2016
Previous Article Next Article

Molecular dynamics simulation study of various zeolitic imidazolate framework structures

Author affiliations

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

Back to tab navigation

Publication details

The article was received on 08 Sep 2015, accepted on 06 Nov 2015 and first published on 09 Nov 2015


Article type: Paper
DOI: 10.1039/C5DT03508B
Author version
available:
Download author version (PDF)
Citation: Dalton Trans., 2016,45, 4289-4302
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements