Abstract
A strategy to overcome some specific problems associated to the computation of free energies in clusters is presented. Free energies and entropies of solid KCl nanoclusters are determined by thermodynamic integration, and Watanabe and Reinhardt’s dynamical method, based on molecular dynamics simulations. The values are in good agreement with experimental data. From a previous theoretical prediction of the caloric curve, T(E), for the coexistence region, an equation is derived to compute the free energies of the clusters at the solid-liquid coexistence. The results are discussed in the context of the thermodynamic stability of phase coexistent states for finite and infinite systems, yielding consistent conclusions.
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Rodrigues, P.C.R., Silva Fernandes, F.M.S. Free energies of ionic nanoclusters. Solid and coexistent solid-liquid states. Eur. Phys. J. D 49, 353–359 (2008). https://doi.org/10.1140/epjd/e2008-00175-2
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DOI: https://doi.org/10.1140/epjd/e2008-00175-2