A Modified Enskog-Like Equation of Self-Diffusion Coefficients for Penetrable-Sphere Model Fluids

作者：Suh, Soong-Hyuck^*; Liu, Hong-Lai

来源：BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2011, 32(4): 1336-1340.

DOI：10.5012/bkcs.2011.32.4.1336

• Molecular dynamics simulation
• Self-diffusion
• Modified Enskog-like approximation

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.

• 出版日期2011-4-20
• 单位华东理工大学