106多重解像度を持つ対話型分子動力学法に関する研究

抄録

Multi-resolution (MR) molecular dynamics (MD) method is developed for the investigation of nano-scale atomic cluster in collision and coalescence processes. Lennard-Jones interatomic potential for copper crystal is used. Equations of motion both for ordinary MD particles and for clusters treated as rigid bodies are derived from the same Lagrangian, and are solved simultaneously. It is found that ordinary MD regions and rigid body regions should be adequately bounded. To cope with this difficulty, interactive molecular dynamics method using computer graphics is adopted to MRMD algorithm for the selection of adequate MD region. In the interactive simulation, intentional shift of each atom or cluster is also possible. This enables one to set up various initial conditions of calculation and to simulate any possible physical process. It is recognized that real-time nature and interactivity are advantageous and vital to enhance the reality and familiarity in the atomic or molecular simulation. It is concluded that, for more efficient interactive visualization, graphics ability of computer is further required.