We study the thermodynamic and structural properties of a simple, one-patch fluid model using the reference hypernetted-chain RHNC integral equation and specialized Monte Carlo simulations. In this model, the interacting particles are hard spheres, each of which carries a single identical, arbitrarily oriented and attractive circular patch on its surface; two spheres attract via a simple square-well potential only if the two patches on the spheres face each other within a specific angular range dictated by the size of the patch. For a ratio of attractive to repulsive surface of 0.8, we construct the RHNC fluid-fluid separation curve and compare with that obtained by Gibbs ensemble and grand canonical Monte Carlo simulations. We find that RHNC provides a quick and highly reliable estimate for the position of the fluid-fluid critical line. In addition, it gives a detailed though approximate description of all structural properties and their dependence on patch size.

Phase diagram and structural properties of a simple model for one-patch particles

PASTORE, GIORGIO;
2009-01-01

Abstract

We study the thermodynamic and structural properties of a simple, one-patch fluid model using the reference hypernetted-chain RHNC integral equation and specialized Monte Carlo simulations. In this model, the interacting particles are hard spheres, each of which carries a single identical, arbitrarily oriented and attractive circular patch on its surface; two spheres attract via a simple square-well potential only if the two patches on the spheres face each other within a specific angular range dictated by the size of the patch. For a ratio of attractive to repulsive surface of 0.8, we construct the RHNC fluid-fluid separation curve and compare with that obtained by Gibbs ensemble and grand canonical Monte Carlo simulations. We find that RHNC provides a quick and highly reliable estimate for the position of the fluid-fluid critical line. In addition, it gives a detailed though approximate description of all structural properties and their dependence on patch size.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2286472
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