STOCHASTIC MODELING THE TRANSPORT COEFFICIENTS OF LIQUIDS

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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.

Sobre autores

V. Rudyak

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

Autor responsável pela correspondência
Email: valery.rudyak@mail.ru
Russian Federation, Novosibirsk; Russian Federation, Novosibirsk

E. Lezhnev

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

Autor responsável pela correspondência
Email: lionlev@yandex.ru
Russian Federation, Novosibirsk; Russian Federation, Novosibirsk

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Declaração de direitos autorais © В.Я. Рудяк, Е.В. Лежнев, 2023