120 原子集合体の動力学と多重解像度 MD 法の適用

概要

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A multi-resolution (MR) molecular dynamics (MD) method is developed for collision and coalescence processes of nano-size metallic atomic clusters. As an interatomic potential between copper atoms, Lennard-Jones model is used. Ordinary molecular dynamics portion, in which interaction between individual atoms is important, is restricted to the region near the contact point. At the same time, translational motion of whole cluster is determined by the interaction between clusters. It is demonstrated that these two kinds of motion are represented by equations of motion, which are derived from the same Lagrangian for the total particles system with some assumptions. In contrast to ordinary MD simulation, the force acting on each cluster in MRMD simulation decreases during collision process, which is supposed to be caused by exclusion of atomic oscillation in the rigid body region.
一般社団法人日本機械学会の論文
2000-07-31