2007 NSTI Nanotechnology Conference and Trade Show - Nanotech 2007 - 10th Annual

Comparison of DSMC, IP-DSMC and Molecular Dynamics --- Simulations of Nanoscale Gas Flow

K. Gu, C.B. Watkins and J. Koplik
City University of New York, US

nanoscale gas flow, DSMC, molecular dynamics

Atomistic simulation schemes, such as Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) have proved to be capable of simulating the dynamics of gases in non-continuum regimes. However, DSMC has generally been limited to high-speed microscale flows because the statistical scatter inherent in the method limits its applicability at the lower speeds typical of nanoscale applications. The Information Preservation technique (IP), which was proposed to reduce statistical noise from the conventional application of DSMC schemes in rarefied flow, is employed here for modeling of low-speed flow in a nanoscale-to-mesoscale regime. From the statistical scatter of a benchmark problem, Couette flows with flow velocity reversed at each diffusive wall, we demonstrate that the IP method achieves impressive success with low-speed flow. Also, the MD method, which is typically applied to equilibrium gas phenomena, is applied to the nonequlibrium problem of gas flow over a nanoscale diffusive surface and compared with DSMC and IP-DSMC simulations. The results demonstrate that the IP-DSMC and MD are both adequate to capture physical phenomena in nanoscale flow, but MD simulation requires considerably more computational effort.

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