Wells, Stephen A. and Sartbaeva, Asel (2012) Template-based geometric simulation of flexible frameworks. Materials, Volume 5 (Number 3). pp. 415-431. doi:10.3390/ma5030415

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Abstract

Specialised modelling and simulation methods implementing simplified physical models are valuable generators of insight. Template-based geometric simulation is a specialised method for modelling flexible framework structures made up of rigid units. We review the background, development and implementation of the method, and its applications to the study of framework materials such as zeolites and perovskites. The “flexibility window” property of zeolite frameworks is a particularly significant discovery made using geometric simulation. Software implementing geometric simulation of framework materials, “GASP”, is freely available to researchers.

Item Type:	Journal Article
Subjects:	T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH):	Materials -- Simulation methods, Zeolites -- Simulation methods, Perovskite -- Simulation methods
Journal or Publication Title:	Materials
Publisher:	M D P I AG
ISSN:	1996-1944
Official Date:	12 March 2012
Dates:	Date Event 12 March 2012 Published 1 March 2012 Accepted 26 January 2012 Submitted
Volume:	Volume 5
Number:	Number 3
Page Range:	pp. 415-431
Identifier:	10.3390/ma5030415
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Open Access
Funder:	Leverhulme Trust (LT), Royal Society (Great Britain)

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