https://doi.org/10.1140/epjb/e2009-00053-3
Fluctuation-theory constraint for extensive entropy in Monte-Carlo simulations
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
Corresponding author: a ralph.chamberlin@asu.edu
Received:
5
November
2008
Published online:
18
February
2009
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.
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
