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- 兵頭 志明
- (株)豊田中央研究所
書誌事項
- タイトル別名
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- Hierarchical Structural Simulation of Materials
- カイソウテキ ザイリョウ シミュレーション
この論文をさがす
抄録
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.
収録刊行物
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- 応用数理
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応用数理 14 (1), 24-34, 2004
一般社団法人 日本応用数理学会
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詳細情報 詳細情報について
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- CRID
- 1390282680742119936
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- NII論文ID
- 110001899053
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- NII書誌ID
- AN10288886
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- ISSN
- 09172270
- 24321982
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- NDL書誌ID
- 6901036
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- NDL
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可