MOLECULAR DYNAMICS MECHANISM OF SELF-DIFFUSION(Molecular dynamics)

概要

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The molecular mechanism of self-diffusion of a Lennard-Jones (L-J) liquid was studied by means of the two-dimensional molecular dynamics (MD) method from two standpoints. The first was the fluctuation of number density field. A fundamental cell was divided into several kinds of many equal-area subregions. It was found that particles moved relatively easily from a sub-region of high number density to one of low number density. The second point of view was the direction of resultant force acting on a particle and the displacement of the particle. A triangle with the minimum area was defined around the particle by three neigh-boring particles, inclusive of the particle in question. The minimum triangle implies a dense region. It was found that the provability of the resultant force directing to the dense region was less than to the sparse region. The displacement of the particle depends on the magnitude of the resultant force.
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