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Simulating fluid-solid equilibrium with the Gibbs ensemble

Sweatman, M.B. and Quirke, N. (2004) Simulating fluid-solid equilibrium with the Gibbs ensemble. Molecular Simulation, 30 (1). pp. 23-28.

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The Gibbs ensemble is employed to simulate fluid-solid equilibrium for a shifted-force Lennard-Jones system. This is achieved by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is easily generated, with accuracy limited only by finite-size effects, by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We choose to illustrate this method at the known triple-point because the chemical potential is easily calculated from the coexisting gas. Alternatively, our methods can be used to locate fluid-solid coexistence and the triple-point of pure systems if the chemical potential of the solid phase can be efficiently calculated at a pressure not too far from the actual coexistence pressure. Efficient calculation of the chemical potential of solids would also enable the Gibbs ensemble simulation of bulk solid-solid equilibrium and the grand-canonical ensemble simulation of bulk solids.

Item type: Article
ID code: 13476
Keywords: gibbs ensemble, grand-canonical ensemble, solid-fluid, solid-solid, triple point, chemical engineering, Chemistry, Engineering (General). Civil engineering (General), Physics, Modelling and Simulation, Materials Science(all), Chemical Engineering(all), Chemistry(all), Information Systems, Condensed Matter Physics
Subjects: 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: 18 Nov 2009 16:42
Last modified: 24 Jul 2015 13:54

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