Fluid-Fluid and Fluid-Solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory

Details Fluid-Fluid and Fluid-Solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory Fluid-Fluid and Fluid-Solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory

2012-02-08

arxiv.org/abs/1202.1744v1

The Journal of Chemical Physics 136: 094512, 2012

Physics

Condensed Matter

Soft Condensed Matter

Accepted for publication in The Journal of Chemical Physics (2012)

Scientific paper

10.1063/1.3689308

We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a square-well (SW) potential if they are sufficiently close one another, and if patches on each particle are properly aligned. Both the gas-liquid and fluid-solid phase coexistences are computed and contrasted against corresponding Monte-Carlo simulations results. We find that the perturbation theory describes rather accurately numerical simulations all the way from a fully covered square-well potential down to the Janus limit (half coverage). In the region where numerical data are not available (from Janus to hard-spheres), the method provides estimates of the location of the critical lines that could serve as a guideline for further efficient numerical work at these low coverages. A comparison with other techniques, such as integral equation theory, highlights the important aspect of this methodology in the present context.

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