Hierarchical Structural Simulation of Materials

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  • 階層的材料シミュレーション
  • カイソウテキ ザイリョウ シミュレーション

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Abstract

Hierarchical simulation for systematic calculation from the scale at a molecular level to the scale at a macroscopic level through mesoscopic scale must become important technique for realization of practical material design. In this paper, some concepts of coarse-graining, which is indispensable process for hierarchical simulation, were described based on recent investigations studied by the present author et al. As a simple and basic example of coarse-graining process, an analysis of the local structure in liquid carbon tetrachloride was introduced for the description of finite value of depolarization ratio on a complete polarized Raman band of carbon tetrachloride molecule. A more complicated and practical example of hierarchical simulation was described on a simulation for structure formation of polyelectrolyte-water composite membrane system. Available processes were shown for mesoscopic structure formation based on the structure formula of the polyelectrolyte molecule, local molecular arrangements in the mesoscopic structure derived from a mesoscopic simulation, and the electronic structure at a molecular level in mesoscopic inhomogeneous field.

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