Article
Simulation of phase boundaries using constrained cell models.
Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, CA 90095, USA.
Journal of Physics Condensed Matter (Impact Factor: 2.22). 08/2012; 24(37):375105. DOI: 10.1088/09538984/24/37/375105 Source: PubMed

Article: Communication: Direct determination of triplepoint coexistence through cell model simulation.
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ABSTRACT: In simulations of fluidsolid coexistence, the solid phase is modeled as a constrained system of WignerSeitz cells with one particle per cell. This model, commonly referred to as the constrained cell model, is a limiting case of a more general cell model, which is formed by considering a homogeneous external field that controls the number of particles per cell and, hence, the relative stability of the solid against the fluid phase. The generalized cell model provides a link that connects the disordered, fluid phase with the ordered, solid phase. In the present work, the phase diagram of this model is investigated through multicanonical simulations at constant pressure and histogram reweighting techniques for a system of 256 LennardJones particles. The simulation data are used to obtain an estimate of the triple point of the LennardJones system. The triplepoint pressure is found to be higher compared to previous work. The likely explanation for this discrepancy is the highly compressible nature of the gas phase.The Journal of Chemical Physics 10/2012; 137(14):141101. · 3.12 Impact Factor
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