Fluctuation-theory constraint for extensive entropy in Monte-Carlo simulations

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.