Direct molecular modeling in physical mechanics. Problems, prospects and new approaches
V.Ya. Rudyak1,2
1Novosibirsk State University of Architecture and Civil Engineering, Novosibirsk, Russia
2Kutateladze Institute of Thermophysics SB RAS, Novosibirsk, Russia
Keywords: gas, liquid, molecular modeling, transfer processes
Abstract
The aim of the work is to analyze the existing and used methods of direct molecular modeling of physical processes and phenomena. In particular, methods of molecular dynamics, Brownian dynamics, direct statistical Monte Carlo modeling, and stochastic molecular modeling are discussed. In all cases, the main features of these methods, the accuracy of modeling and development prospects are analyzed. Examples of solving original problems, in particular, modeling of gas transfer coefficients in the volume and nanochannels are considered.
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