601 ナノクラスター運動伝達機構の多重解像度 MD 法による考察

抄録

Multi-resolution molecular dynamics (MRMD) method is applied to the sikulation of coalescence and growth mechanism of nano-clusters. Lennard-Jones potential with parameters of copper is used. In MRMD method, rigid body motion as cluster is solved with the motion of individual atoms. The latter is calculated only near contact region. The MRMD algorithm is developed to treat the rigid body motion not only with translational transfer but also with rotational one. When collision parameter between approaching clusters exists, rotational motion is usually generated by MD calculation. Nevertheless, the situation is not realized in the present MRMD method. It is supposed that this is because a given principal torque inclines to be dissociated to other components during relatively long coalescence period.