柔軟構造体・複雑構造体の変形解析のための分子動力学シミュレーション(<小特集>「ナノ, バイオテクノロジーにおける分子動力学シミュレーション」)

概要

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Molecular dynamics method has two essential features. First, it is based on the formulation involving the finite deformation framework, and it is applicable to flexible structures of which the geometrical nonlinearity is remarkable. Secondly, it adopts the precise explicit time integration and it can overcome strong history dependent properties. Owing to the former feature, it is advantageous for the deformation analysis of flexible structures. The latter feature is useful for the deformation analysis of complex structures. From the viewpoint of such deformable body analysis, we review our molecular dynamics studies : instability of follower force, surface-surface interaction in patterned self-assembled monolayers, and deformation of nanocrystalline metal. Finally, the atomistic simulations are compared with the model of continuum mechanics and the role of each model is discussed.
日本シミュレーション学会の論文
2005-09-15