Sweatman, M.B. (2009) New techniques for simulating crystals. Molecular Simulation, 35 (10-11). pp. 897-909. ISSN 08927022
Full text not available in this repository. (Request a copy from the Strathclyde author)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 |
| Subjects: | Technology > Chemical technology Science > Chemistry Technology > Engineering (General). Civil engineering (General) Science > Physics |
| Department: | Faculty of Engineering > Chemical and Process Engineering |
| Related URLs: | |
| Depositing user: | Dr Martin Sweatman |
| Date Deposited: | 19 Nov 2009 15:35 |
| Last modified: | 12 Mar 2012 10:57 |
| URI: | http://strathprints.strath.ac.uk/id/eprint/13466 |
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