Study on Effectiveness of Molecular Dynamics Simulation by Coarse-grained Model for Enlargement in Scale

Abstract

The molecular dynamics simulation technique is advantageous in clarifying the relationship between atomistic structure and properties, which are difficult to measure by experiment;it is a powerful tool for developing electrophotographic materials. On the other hand, problems with applying this technique to larger molecules consist of controlling the calculation time and enlarging the scale of simulation. As a countermeasure, the coarse-grained model, which groups atoms or monomers as one particle, is proposed. First, accuracy and performance are investigated by the coarse-grained united-atom model by applying it to polycarbonate. The united-atom model shows good parallel performance. This model has equivalent accuracy, and an expanded speed and spatial scale of simulation by one digit more than ever before. Next, the united-atom model is applied to charge transfer material, and good calculation accuracy is verified. Finally, the highly coarse-grained Kremer-Grest model is shown to be an additional digit faster than the united-atom model.