Hybrid Method for Coupling Molecular Dynamics and Continuum : Applications to One-Dimensional Models(The 50th Anniversary of the Alder Transition -Recent Progress on Computational Statistical Physics-)

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概要

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• We propose a hybrid method coupling a molecular-dynamics model with an elastic continuum model. The hybrid method is applied to a simple one-dimensional hybrid model and to fracture of carbon nanotube. The method is derived by extending Andersen's method of constant-pressure molecular dynamics. Atomic chain and springs are connected by the hybrid method and phonon in the atomic chain is calculated. It is shown that there is large-scale fluctuation in the atomic chain and that this fluctuation induces the generation of a variety of states of phonons. We also apply the method to the modeling of fracture of carbon nanotube, where the microscopic fracture of the carbon nanotube is observed.

• 理論物理学刊行会の論文
• 2009-04-24

著者

• Senda Yasuhiro

  Department Of Applied Science Graduate School Of Science And Engineering Yamaguchi University

• KIM Guehee

  Department of Applied Science, Graduate School of Science and Engineering, Yamaguchi University

• Kim Guehee

  Department Of Applied Science Graduate School Of Science And Engineering Yamaguchi University

• SENDA Yasuhiro

  Department of Applied Science, Graduate School of Science and Engineering, Yamaguchi University

関連論文

• Hybrid Method for Coupling Molecular Dynamics and Continuum : Applications to One-Dimensional Models(The 50th Anniversary of the Alder Transition -Recent Progress on Computational Statistical Physics-)

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