Eur. Phys. J. D 41, 113-119 (2007)
https://doi.org/10.1140/epjd/e2006-00178-y

Melting, freezing and nucleation in nanoclusters of potassium chloride

II - Modelling the solid-liquid coexistence

Department of Chemistry and Biochemistry, Faculty of Sciences, University of Lisboa, Campo Grande, Bloco C8, 1749-016 Lisboa, Portugal

Corresponding author: ^a fsilva@fc.ul.pt

Received: 5 June 2006
Revised: 4 July 2006
Published online: 5 August 2006

Abstract

In a recent article we have reported extensive molecular dynamics simulations for the melting freezing and nucleation in unconstrained nanoclusters of KCl. Based on that study we propose, in the present article, a theoretical model for the solid-liquid coexistence in finite systems, at virtually zero external pressure and no vaporisation. The main trends of the phase coexistence behaviour, namely the starting and the end points, are explained by the model as a function of system size. Other specific properties of clusters, eventually accessible by experiment, are defined and their values predicted. On the absence of available experimental data, the model is tested against simulation results with fairly good accordance.