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Stochastic algorithm for simulating gas transport coefficients
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DOI：10.1016/j.jcp.2017.11.001.png)
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Abstract
En 中文
The aim of this paper is to create a molecular algorithm for modeling the transport processes in gases that will be more efficient than molecular dynamics method. To this end, the dynamics of molecules are modeled stochastically. In a rarefied gas, it is sufficient to consider the evolution of molecules only in the velocity space, whereas for a dense gas it is necessary to model the dynamics of molecules also in the physical space. Adequate integral characteristics of the studied system are obtained by averaging over a sufficiently large number of independent phase trajectories. The efficiency of the proposed algorithm was demonstrated by modeling the coefficients of self-diffusion and the viscosity of several gases. It was shown that the accuracy comparable to the experimental one can be obtained on a relatively small number of molecules. The modeling accuracy increases with the growth of used number of molecules and phase trajectories. (c) 2017 Elsevier Inc. All rights reserved.
Keywords:
Molecular modeling
Stochastic modeling
Rarefied gas
Dense gas
Enskog gas
Transport processes
Transport coefficients
Viscosity
Self-diffusion
Journal
IF:
3.8
Papers:
1.6W
Citations:
7.4W
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