Thursday, November 8, 2012

1211.1468 (Alan R. Denton et al.)

Fluctuations in Phase-Separating Fluid Mixtures: Virtual Gibbs Ensemble
Monte Carlo Simulations
   [PDF]

Alan R. Denton, Michael P. Schmidt
Monte Carlo simulation provides a powerful means of exploring thermodynamic phase separation in many-particle interacting systems. Among the most physically intuitive methods is Gibbs ensemble Monte Carlo (GEMC), which allows direct computation of phase coexistence curves (binodals) of model fluids. When one or both of the phases can be modeled virtually via an analytic free energy [M. Mehta and D. A. Kofke, Molecular Physics 79, 39 (1993)], the GEMC method becomes an efficient tool for analyzing fluctuations and the statistical foundation of phase behavior in finite systems. Here we extend the virtual GEMC method to binary fluid mixtures and demonstrate its implementation with two applications: (1) a lattice model of simple mixtures and polymer blends and (2) a free-volume model of colloid-polymer mixtures. For both models, we describe algorithms and provide simulation programs suitable for use in classroom or computational laboratory settings.
View original: http://arxiv.org/abs/1211.1468

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