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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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.
| Author(s): | Sweatman, M.B. | 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: | 03 Jan 2019 12:08 |
| URI: | https://strathprints.strath.ac.uk/id/eprint/13466 |
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