Molecular Simulation for Soft and Hard Matters

摘要

We introduced our three simulation studies of molecular dynamics (MD) simulation and dissipative particle dynamics (DPD) simulation in order to reveal the motion of the atoms or molecules. The first MD simulation result shows that short chain molecules forms domain structure by the Lennard-Jones interaction, and the domain interacts with each other like rigid-body. The other MD simulation gives the information of the graphite erosion when hydrogen atoms are irradiated to graphite. Finally, using DPD simulation, we obtained the structure formation of amphiphilic molecules.