DIRECT SIMULATION MONTE CARLO FOR DENSE HARD SPHERES

Liu Chao, Sang Kyu Kwak () and Santosh Ansumali
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Liu Chao: Division of Chemical and Biomolecular Engineering, School of Chemical and Biomedical Engineering, Nanyang Technological University, 639459, Singapore
Sang Kyu Kwak: School of Nano-Bioscience and Chemical Engineering, Ulsan National Institute of Science and Technology (UNIST), 50 UNIST-gil, Ulsan 689-798, Republic of Korea
Santosh Ansumali: Engineering Mechanics Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore 560 064, India

International Journal of Modern Physics C (IJMPC), 2014, vol. 25, issue 01, 1-8

Abstract: We propose a modified direct simulation Monte Carlo (DSMC) method, which extends the validity of DSMC from rarefied to dense system of hard spheres (HSs). To assess this adapted method, transport properties of hard-sphere (HS) systems have been predicted both at dense states as well as dilute, and we observed the excellent accuracy over existing DSMC-based algorithms including the Enskog theory. The present approach provides an intuitive and systematic way to accelerate molecular dynamics (MD) via mesoscale approach.

Keywords: Hard-sphere fluids; direct simulation Monte Carlo; modified Enskog theory; fast molecular dynamics; 11.25.Hf; 123.1K (search for similar items in EconPapers)
Date: 2014
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DOI: 10.1142/S0129183113400238

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