Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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A Modified Enskog-Like Equation of Self-Diffusion Coefficients for Penetrable-Sphere Model Fluids

  • Suh, Soong-Hyuck (Department of Chemical Engineering, Keimyung University) ;
  • Liu, Hong-Lai (Key Laboratory for Advanced Materials, Department of Chemistry, East China University of Science and Technology)
  • Received : 2010.12.31
  • Accepted : 2011.03.03
  • Published : 2011.04.20
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Abstract

Molecular dynamics simulations have been performed to investigate the transport properties of self-diffusion coefficients in the penetrable-sphere model system. The resulting simulation data for the product of the packing fraction and the self-diffusion coefficient exhibit a transition from an increasing function of density in lower repulsive systems, where the soft-type collisions are dominant, to a decreasing function in higher repulsive systems, where most particle collisions are the hard-type reflections due to the low-penetrability effects. A modified Enskog-like equation implemented by the effective packing fraction with the mean-field energy correction is also proposed, and this heuristic approximation yields a reasonably good result even in systems of high densities and high repulsive energy barriers.

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