2014 1(14)

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Kharlamov G.V., Zhilkin S.V.

Novosibirsk State Technical University, Novosibirsk, Russia


Kharlamov, G.V. and Zhilkin, S.V., (2014) Molecular dynamics simulation of diffusion in gases and liquids, Modern Science: Researches, Ideas, Results, Technologies, Iss. #1(14), PP. 51 - 54.


self-diffusion; molecular dynamics; phase transition; velocity autocorrelation function


The results of the velocity autocorrelation functions and self-diffusion coefficients calculations for Lennard - Jones molecular systems by molecular dynamics method in a wide range of densities and temperatures are presented. The universal self-diffusion dependence on density for homogeneous systems was observed. Various heterogeneous phase structures of the systems with vapor-liquid phase transition are discovered and investigated. There are clusters and nanodroplets in gas, nanobubbles in liquid, the system separation in liquid layer and vapor layer. The self-diffusion coefficients for these systems deviate from the universal dependence for homogeneous systems. Besides, an anomalous increasing of the self-diffusion coefficient with increasing of the system density can be observed.  The velocity autocorrelation functions have a complicated character and are defined by diffusion mechanisms as in homogeneous systems as in heterogeneous phase molecular structures.


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