STOCHASTIC MODELING THE TRANSPORT COEFFICIENTS OF LIQUIDS

V. Ya. Rudyak; Рудяк В. Я.; E. V. Lezhnev; Лежнев Е. В.

doi:10.31857/S2686954322600495

STOCHASTIC MODELING THE TRANSPORT COEFFICIENTS OF LIQUIDS

Authors: Rudyak V.Y.¹^,2, Lezhnev E.V.¹^,2
Affiliations:
1. Novosibirsk State University of Architecture and Civil Engineering
2. Institute of Thermophysics SB RAS
Issue: Vol 512, No 1 (2023)
Pages: 27-32
Section: MATHEMATICS
URL: https://journals.rcsi.science/2686-9543/article/view/139271
DOI: https://doi.org/10.31857/S2686954322600495
EDN: https://elibrary.ru/PJPALO
ID: 139271

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Abstract

A method of stochastic molecular modeling (SMM) of liquid transport coefficients has been developed. They are calculated using fluctuation-dissipation theorems, but unlike the molecular dynamics (MD) method, the phase trajectories of the system are simulated stochastically. The force acting on the molecule is determined stochastically using the created database of intermolecular forces. The effectiveness of the method is demonstrated by the example of calculating transport coefficients. It is shown that the SMM method requires much less computational resources than the MD method.

Keywords

liquid, transport coefficients, molecular modeling, stochastic modeling

About the authors

V. Ya. Rudyak

Novosibirsk State University of Architecture and Civil Engineering; Institute of Thermophysics SB RAS

Author for correspondence.
Email: valery.rudyak@mail.ru
Russian Federation, Novosibirsk; Russian Federation, Novosibirsk

E. V. Lezhnev

Novosibirsk State University of Architecture and Civil Engineering; Institute of Thermophysics SB RAS

Author for correspondence.
Email: lionlev@yandex.ru
Russian Federation, Novosibirsk; Russian Federation, Novosibirsk

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