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Dynamic bond-order force field

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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.

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Authors and Affiliations

  1. Faculty of Science and Engineering, Waseda University, 3-4-1 Ohkubo, Shinjuku-ku, Tokyo, 169-8555, Japan

    Takanobu Watanabe

  2. Institute for Nanoscience and Nanotechnology, Waseda University, 3-4-1 Ohkubo, Shinjuku-ku, Tokyo, 169-8555, Japan

    Takanobu Watanabe

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  1. Takanobu Watanabe
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Correspondence to Takanobu Watanabe.

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Watanabe, T. Dynamic bond-order force field. J Comput Electron 10, 2–20 (2011). https://doi.org/10.1007/s10825-011-0344-0

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  • DOI: https://doi.org/10.1007/s10825-011-0344-0

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