template-based geometric simulation of flexible frameworks基于模板的灵活的几何仿真框架.pdf

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