Template-Based Geometric Simulation of Flexible Frameworks

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 implement...

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Bibliographic Details
Published inMaterials Vol. 5; no. 3; pp. 415 - 431
Main Authors Wells, Stephen A, Sartbaeva, Asel
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 12.03.2012
MDPI
Subjects
flexibility
framework
geometric simulation
Geometry
Methods
perovskite
Phase transitions
Physics
rigid unit
Simulation
zeolite
Zeolites
United Kingdom > UK
geometric simulation
flexibility
rigid unit
zeolite
framework
perovskite
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Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
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ISSN:1996-1944
1996-1944
DOI:10.3390/ma5030415