Stochastic Modeling of Transport Coefficients of Liquids

A method of stochastic molecular modeling (SMM) of liquid transport coefficients has been developed. They are calculated using fluctuation-dissipation theorems, but, in contrast to the molecular dynamics (MD) method, the phase trajectories of the system are simulated stochastically. The force acting...

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Bibliographic Details
Published in:Doklady. Mathematics 2023-08, Vol.108 (1), p.264-268
Main Authors: Rudyak, V. Ya, Lezhnev, E. V.
Format: Article
Language:English
Subjects:
Intermolecular forces
Mathematics
Mathematics and Statistics
Modelling
Molecular dynamics
Stochastic models
Transport properties
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Summary:A method of stochastic molecular modeling (SMM) of liquid transport coefficients has been developed. They are calculated using fluctuation-dissipation theorems, but, in contrast to the molecular dynamics (MD) method, the phase trajectories of the system are simulated stochastically. The force acting on a molecule is determined stochastically using a created database of intermolecular forces. The effectiveness of the method is demonstrated by an example of calculating transport coefficients. It is shown that the SMM method requires much less computational resources than the MD method.
ISSN:1064-5624
1531-8362
DOI:10.1134/S106456242370093X