New method of molecular modeling of liquid transport coefficients

Abstract

The paper presents a method of molecular modeling of fluid transport coefficients, which is an alternative to the method of molecular dynamics. The transport coefficients are determined using fluctuation-dissipation theorems. The dynamics of molecules is calculated stochastically, with intermolecular forces being set using the appropriate created database. A distribution function of intermolecular forces is constructed and a formula is obtained for its analytical approximation. The method effectiveness is demonstrated by the example of calculating the viscosity and thermal conductivity coefficients of liquid argon and benzene. The obtained data are compared with the data of experimental and molecular dynamic modeling and their good agreement is established. With the same modeling accuracy, the developed method is shown to be significantly more time-efficient compared to the molecular dynamics method.