Molecular Dynamics Simulation of Simple Model for Organic Salts using MDGRAPE-2

摘要

We performed molecular dynamics simulations of simple models of organic salts using a special-purpose computer MDGRAPE-2. The MDGRAPE-2 calculate Ewald sum for Coulombic systems as well as 2-body forces. Using these functions of MDGRAPE-2, we have calculated few simple models for organic salts. In our simulations, organic cation molecules are modeled as a pentagonal molecule. We performed simulations for three different partial charge distributions in cation molecules. For liquid structure of center of molecules, clear difference was not observed. While, self-diffusion processes were different for each system. The difference was clear between charge localized system and charge dispersed system.