Dynamic bond-order force field

    Research output: Contribution to journalArticle

    7 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)2-20
    Number of pages19
    JournalJournal of Computational Electronics
    Volume10
    Issue number1-2
    DOIs
    Publication statusPublished - 2011 Jun

    Fingerprint

    Proton transfer
    Force Field
    Potential energy
    field theory (physics)
    Interfaces (computer)
    Molecular dynamics
    Atoms
    Water
    Computer simulation
    Motion
    SiO2
    Parametrization
    Mechanical Systems
    Molecular Dynamics Simulation
    Nucleus
    degrees of freedom
    Degree of freedom
    potential energy
    molecular dynamics
    formulations

    Keywords

    • Molecular dynamics
    • Proton relay reaction
    • Reactive force field
    • Silicon dioxide film

    ASJC Scopus subject areas

    • Electrical and Electronic Engineering
    • Atomic and Molecular Physics, and Optics
    • Electronic, Optical and Magnetic Materials
    • Modelling and Simulation

    Cite this

    Dynamic bond-order force field. / Watanabe, Takanobu.

    In: Journal of Computational Electronics, Vol. 10, No. 1-2, 06.2011, p. 2-20.

    Research output: Contribution to journalArticle

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