Gibbs Ensemble Techniques
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Advanced Statistical Mechanics GIBBS ENSEMBLE MONTE CARLO SIMULATIONS FOR LENNARD-JONESIUM Summary Write a program to simulate Lennard-Jonesium in the Gibbs-ensemble. Determine the vapor-liquid
The Gibbs phase coexistence rule states that two connected phases are in equilibrium when they are characterized by the same pressure, temperature, and chemical potential (of all species). It is one of the most important goals of computer simulation to understand and predict phase equilibria. Until recently, however, the determination of phase equilibria by simulation was a tedious task and, in...
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The phase behavior of both pure systems and binary mixtures has been widely studied by molecular simulation [1], using techniques such as the Gibbs ensemble [2], Gibbs-Duhem [3] or histogram reweighing [4] algorithms. The common aim of many of these investigations is to accurately predict the phase diagram using effective intermolecular potentials, most notable the Lennard-Jones potential. In c...
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تاریخ انتشار 1998