An Extended Gibbs Ensemble |
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| Authors: | Martin Strnada Ivo Nezbeda |
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| Institution: | 1. E. Hála Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences , 165 02 Prague 6, Czech Republic;2. E. Hála Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences , 165 02 Prague 6, Czech Republic;3. Department of Physics , J. E. Purkyně University , 400 96 ústí n. Lab., Czech Republic |
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| Abstract: | Abstract A general extended Gibbs ensemble, obtained by augmenting the standard Gibbs ensemble by intermediate states in the spirit of the scaled particle method of Nezbeda and Kolafa Molec. Simul., 5, 391 (1991)], is introduced. The intermediate states span the states with different number of particles in the simulation boxes and facilitate the transfer of particles even in such complex systems as e.g., mixtures of very different components, systems of flexible polymeric molecules, or systems at very high densities. A general formulation of the ensemble is given and two implementations are considered in detail. The method is very general and is exemplified by studying the fluid-fluid coexistence in a dense binary mixture of the hard-sphere and square-well fluids. It is found that its efficiency is about by factor three greater in comparison with the standard Gibbs ensemble simulations. |
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| Keywords: | Gibbs ensemble scaled particle method fluid-fluid coexistence |
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