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Dynamic bond-order force field

  • Takanobu Watanabe
Article

Abstract

A framework of a new reactive molecular force field is proposed. It is designed within the framework of an extended classical mechanical system that describes not only the motion of atomic nuclei but also the motion of additional degrees of freedom, which determine bond orders among atoms. The bond order determination is clearly distinguished in the potential energy formulation, and the parametrization in the new force field can be performed in the same way as that in non-reactive force fields. The new reactive force field is highly transferable to various multicomponent materials. In this article, two specific applications are described: (1) modeling a SiO2/Si interface and (2) the molecular dynamics simulation of the proton transfer reaction in water.

Keywords

Molecular dynamics Reactive force field Silicon dioxide film Proton relay reaction 

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Copyright information

© Springer Science+Business Media LLC 2011

Authors and Affiliations

  1. 1.Faculty of Science and EngineeringWaseda UniversityShinjuku-ku, TokyoJapan
  2. 2.Institute for Nanoscience and NanotechnologyWaseda UniversityShinjuku-ku, TokyoJapan

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