103 MD/連続体ハイブリッド法による高分子材料シミュレーション(基調講演,OS1.固体物理/流体物理のマルチフィジックス/マルチスケール解析(1),オーガナイズドセッション)

概要

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Polymeric material has been interested as a promising material due to its many valuable properties. To understand mechanical and thermodynamics properties of the materials it would be highly desirable to use a multiscale approach covering atomistic and macroscopic behavior. We have developed computational method coupling atomic model and continuum model, which enables us to analyze properties of the polymer from wide rage of scales. In this paper, we have applied its method to liquid polymer. The polymer molecule is coarse-grained into meso-scopic model, and its polymer model is calculated using our coupling method. The preliminary results show that the convergence to equilibrium state is improved with reasonable computational costs.
2009-10-10