TY - JOUR

T1 - Direct stochastic molecular modelling of transport processes in gases

AU - Rudyak, V. Ya

AU - Lezhnev, E. V.

N1 - Funding Information: This paper was carried out with financial support from the Russian Foundation for Basic Research (grants No. 19-01-00399 and No. 20-01-00041) and Russian megagrant No. 2020-220-08-1436. Publisher Copyright: © 2021 Institute of Physics Publishing. All rights reserved.

PY - 2021/11/8

Y1 - 2021/11/8

N2 - The stochastic molecular modeling method (SMM) of transport processes in rarefied gases developed by the authors is systematically discussed in this paper. It is shown that, it is possible to simulate the transport coefficients of rarefied gas with high accuracy, using a relatively small number of molecules. The data of modeling the thermal conductivity coefficient are presented for the first time. The second part of the paper is devoted to the generalization of the SMM method for modeling transport processes in confined conditions. To describe the dynamics of molecules in this case, the splitting of their evolution by processes is used: first, the movement of molecules in the configuration space is simulated, and then their dynamics in the velocity space is imitated. Anisotropy of viscosity and thermal conductivity in nanochannels has been established. The interaction of gas molecules with walls is described by specular or specular-diffuse reflection laws. Gas viscosity can be either greater than in the bulk or less, depending on the law of gas interaction with the channel walls.

AB - The stochastic molecular modeling method (SMM) of transport processes in rarefied gases developed by the authors is systematically discussed in this paper. It is shown that, it is possible to simulate the transport coefficients of rarefied gas with high accuracy, using a relatively small number of molecules. The data of modeling the thermal conductivity coefficient are presented for the first time. The second part of the paper is devoted to the generalization of the SMM method for modeling transport processes in confined conditions. To describe the dynamics of molecules in this case, the splitting of their evolution by processes is used: first, the movement of molecules in the configuration space is simulated, and then their dynamics in the velocity space is imitated. Anisotropy of viscosity and thermal conductivity in nanochannels has been established. The interaction of gas molecules with walls is described by specular or specular-diffuse reflection laws. Gas viscosity can be either greater than in the bulk or less, depending on the law of gas interaction with the channel walls.

KW - Molecular modeling

KW - Nanochannel

KW - Rarefied gas

KW - Transport coefficients

UR - http://www.scopus.com/inward/record.url?scp=85119475253&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/2056/1/012003

DO - 10.1088/1742-6596/2056/1/012003

M3 - Conference article

AN - SCOPUS:85119475253

VL - 2056

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012003

T2 - 2021 International Conference on Advanced Element Base of Micro- and Nano-Electronics with Using of To-Date Achievements of Theoretical Physics, MRSU 2021

Y2 - 20 April 2021 through 23 April 2021

ER -