NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2020, 11 (3), P. 285–293
Stochastic molecular modeling the transport coefficients of rarefied gas and gas nanosuspensions
V.Ya. Rudyak – Novosibirsk State University of Architecture and Civil Engineering, Leningradskaya, 113, Novosibirsk; Novosibirsk State University, Pirogova, 1, Novosibirsk, Russia; firstname.lastname@example.org
E.V. Lezhnev – Novosibirsk State University of Architecture and Civil Engineering, Leningradskaya, 113, Novosibirsk, Russia; email@example.com
The subject of this paper is the stochastic molecular modelling of the transport coefficients for rarefied gases and gas nanosuspensions. The proposed method is an alternative one to the molecular dynamics method. However, unlike the latter, the phase trajectories of the molecular system are simulated stochastically. Adequate integral characteristics of the studied system are obtained by averaging the calculated data over independent phase trajectories. The efficiency of the proposed algorithm is demonstrated by calculation of the diffusion and viscosity coefficients of several noble and polyatomic gases and rarefied gas nanosuspensions. The modeling accuracy increases when a greater number of molecules and phase trajectories are employed.
Keywords: diffusion, gas nanosuspension, rarefied gas, stochastic molecular simulation; transport processes, transport coefficients, viscosity.
PACS 02.70.Ns, 02.70.Tt, 47.55.-n, 51.20.+d, 47.57.J