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New techniques for simulating crystals

Sweatman, M.B. (2009) New techniques for simulating crystals. Molecular Simulation, 35 (10-11). pp. 897-909.

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Abstract

Methods for simulating solid crystalline phases are generally not as straightforward as those for fluids. This work discusses the reason for this and reviews some recently developed Monte-Carlo techniques for simulating crystalline phases. The self-referential (SR) method for calculating crystal free energies is described first. This technique is particularly straightforward and it is expected to be very versatile. Next, a novel kind of Gibbs ensemble method adapted to treat crystalline solid-fluid coexistence is described. This technique requires free energy calculations of the crystalline phase as input, and of course, these can be provided by the SR method.

Item type: Article
ID code: 13466
Notes: Annual Meeting of the American-Institute-of-Chemical-Engineers, Philadelphia, PA, NOV, 2008
Keywords: crystals, free energy, Monte-Carlo simulation, Gibbs simulation, phase coexistence, chemical engineering, Chemical technology, Chemistry, Engineering (General). Civil engineering (General), Physics, Modelling and Simulation, Materials Science(all), Chemical Engineering(all), Chemistry(all), Information Systems, Condensed Matter Physics
Subjects: Technology > Chemical technology
Science > Chemistry
Technology > Engineering (General). Civil engineering (General)
Science > Physics
Department: Faculty of Engineering > Chemical and Process Engineering
Depositing user: Dr Martin Sweatman
Date deposited: 19 Nov 2009 15:35
Last modified: 22 Mar 2017 10:23
URI: https://strathprints.strath.ac.uk/id/eprint/13466
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