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template-based geometric simulation of flexible frameworks基于模板的灵活的几何仿真框架
Materials 2012, 5, 415-431; doi:10.3390/ma5030415
OPEN ACCESS
materials
ISSN 1996-1944
/journal/materials
Article
Template-Based Geometric Simulation of Flexible Frameworks
Stephen A. Wells 1,* and Asel Sartbaeva 2
1 Department of Physics, University of Warwick, Gibbet Hill Lane, Coventry, CV4 7AL, UK
2 Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road,
Oxford, OX1 3QR, UK; E-Mail: asel.sartbaeva@chem.ox.ac.uk
* Authors to whom correspondence should be addressed; E-Mail: s.a.wells@warwick.ac.uk;
Tel.: +44-24-765-23413; Fax: +44-24-761-50897.
Received: 26 January 2012; in revised form: 26 February 2012 / Accepted: 1 March 2012 /
Published: 12 March 2012
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.
Keywords: framework; rigid unit; geometric simulation; flexibility; zeolite; perovskite
1. Introduction
Template-based geometric simulation is a
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