Direct molecular modeling in physical mechanics. Problems, perspectives, and new approaches.

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 perspectives are analyzed. Examples of solving original problems, in particular, modeling of gas transport coefficients in the bulk and nanochannels are considered. [ABSTRACT FROM AUTHOR]