Computer Simulations of Phase Diagrams, Critical Phenomena and Interfacial Properties of fluids

摘要

A brief review of the application of Monte Carlo and Molecular Dynamics methods to the study of the phase behavior of condensed-matter systems is given, focusing on the binary symmetric Lennard-Jones mixture as an example. Phase transitions of fluids are conveniently studied by Monte Carlo simulation, applying a statistical ensemble which allows the sampling of the order parameter distribution, analysis of which is done by finite-size scaling methods. Having located the critical point with very good accuracy by the cumulant intersection method, the expected Ising critical behavior is confirmed. Analysis of the order parameter distribution in the two-phase coexistence region allows to extract the interface tension of both flat interfaces and of spherical droplets. Using well equilibrated configurations from the Monte Carlo runs as initial states for microcanonical Molecular Dynamics runs, also the dynamic critical behavior can be successfully analyzed.