caa a22 4500 445820543 CHVBK 20180317145242.0 cr unu---uuuuu 170323e20110601xx s 000 0 eng 10.1007/s10825-011-0344-0 doi (NATIONALLICENCE)springer-10.1007/s10825-011-0344-0 Watanabe Takanobu Faculty of Science and Engineering, Waseda University, 3-4-1 Ohkubo, 169-8555, Shinjuku-ku, Tokyo, Japan aut Dynamic bond-order force field [Elektronische Daten] [Takanobu Watanabe] 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. Springer Science+Business Media LLC, 2011 Molecular dynamics nationallicence Reactive force field nationallicence Silicon dioxide film nationallicence Proton relay reaction nationallicence Journal of Computational Electronics Springer US; http://www.springer-ny.com 10/1-2(2011-06-01), 2-20 1569-8025 10:1-2<2 2011 10 10825 https://doi.org/10.1007/s10825-011-0344-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10825-011-0344-0 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Watanabe Takanobu Faculty of Science and Engineering, Waseda University, 3-4-1 Ohkubo, 169-8555, Shinjuku-ku, Tokyo, Japan aut NATIONALLICENCE 773 0- Journal of Computational Electronics Springer US; http://www.springer-ny.com 10/1-2(2011-06-01), 2-20 1569-8025 10:1-2<2 2011 10 10825 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer