We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor coexisting with the liquid phase contains clusters of different sizes and shapes whose equilibrium concentrations in general depend on the interaction range as well as on thermodynamic parameters. The approximation hinges on a separation between the intra- and inter-cluster contribution to thermodynamics, where only the former is explicitly computed by Monte Carlo simulations. Two level of a simple liquid theory approximations are exploited for the description of the latter. In the first we use the ideal-gas expressions and obtain a qualitative agreement with extensive Monte Carlo bulk simulations. This can be improved to a semi-quantitative agreement, by using a hard-sphere description for the cluster-cluster correlations.

Cluster theory of Janus particles / Riccardo, Fantoni; Achille, Giacometti; Sciortino, Francesco; Giorgio, Pastore. - In: SOFT MATTER. - ISSN 1744-683X. - 7:6(2011), pp. 2419-2427. [10.1039/c0sm00995d]

Cluster theory of Janus particles

SCIORTINO, Francesco;
2011

Abstract

We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor coexisting with the liquid phase contains clusters of different sizes and shapes whose equilibrium concentrations in general depend on the interaction range as well as on thermodynamic parameters. The approximation hinges on a separation between the intra- and inter-cluster contribution to thermodynamics, where only the former is explicitly computed by Monte Carlo simulations. Two level of a simple liquid theory approximations are exploited for the description of the latter. In the first we use the ideal-gas expressions and obtain a qualitative agreement with extensive Monte Carlo bulk simulations. This can be improved to a semi-quantitative agreement, by using a hard-sphere description for the cluster-cluster correlations.
2011
01 Pubblicazione su rivista::01a Articolo in rivista
Cluster theory of Janus particles / Riccardo, Fantoni; Achille, Giacometti; Sciortino, Francesco; Giorgio, Pastore. - In: SOFT MATTER. - ISSN 1744-683X. - 7:6(2011), pp. 2419-2427. [10.1039/c0sm00995d]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/376639
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