Computer simulations of liquid/vapor interface in Lennard-Jones fluids: Some questions and answers

Canonical molecular dynamics (MD) and Monte Carlo (MC) simulations for liquid/vapor equilibrium in truncated Lennard-Jones fluid have been carried out. Different results for coexistence properties (orthobaric densities, normal and tangential pressure profiles, and surface tension) have been reported in each method. These differences are attributed in literature to different set up conditions, e.g., size of simulation cell, number of particles, cut-off radius, time of simulations, etc., applied by different authors. In the present study we show that observed disagreement between simulation results is due to the fact that different authors inadvertently simulated different model fluids. The origin of the problem lies in details of truncation procedure used in simulation studies. Care has to be exercised in doing the comparison between both methods because in MC calculations one deals with the truncated potential, while in MD calculations one uses the truncated forces, i.e., derivative of the potential. The ...

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