Fluctuation-theory constraint for extensive entropy in Monte-Carlo simulations |
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Authors: | R. V. Chamberlin and G. H. Wolf |
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Affiliation: | (1) Department of Physics, Arizona State University, Tempe, AZ 85287-1504, USA;(2) Department of Chemistry and Biochemistry, Arizona State University, Tempe, AZ 85287-1604, USA |
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Abstract: | The entropy per particle in most Monte-Carlo simulations is size dependent due to correlated energy fluctuations. Guided by nanothermodynamics, we find a constraint for the Ising model that enhances the fluctuations and lowers the free energy, while making the entropy homogeneous, additive, and extensive. Although the average interaction energy becomes size dependent, the resulting distribution of energies provides a mechanism for the heterogeneity found in the dynamics of many materials. |
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Keywords: | KeywordHeading" >PACS 02.70.Tt Justifications or modifications of Monte Carlo methods 64.60.De Statistical mechanics of model systems 65.80.+n Thermal properties of small particles, nanocrystals, and nanotubes 75.10.Hk Classical spin models |
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