Sweatman, M.B. and Atamas, Alexander A. and Leyssale, Jean-Marc (2008) The self-referential method combined with thermodynamic integration. Journal of Chemical Physics, 128 (6). 064102. ISSN 0021-9606
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Official URL: http://dx.doi.org/10.1063/1.2839881
Abstract
The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously.
| Item type: | Article |
|---|---|
| ID code: | 13470 |
| Keywords: | crystal structure, free energy, molecular dynamics method, thermodynamics, chemical engineering, Chemical technology, Engineering (General). Civil engineering (General), Physics |
| Subjects: | Technology > Chemical technology 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 14:54 |
| Last modified: | 10 Dec 2012 17:29 |
| URI: | http://strathprints.strath.ac.uk/id/eprint/13470 |
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