Template-Based Geometric Simulation of Flexible Frameworks

• Main Authors: Stephen A. Wells, Asel Sartbaeva
• Format: Article
• Language: English
• Published: MDPI AG 2012-03-01
• Series: Materials
• Subjects: framework; rigid unit; geometric simulation; flexibility; zeolite; perovskite
• Online Access: http://www.mdpi.com/1996-1944/5/3/415/

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.