TY - JOUR
T1 - Dynamic bond-order force field
AU - Watanabe, Takanobu
N1 - Funding Information:
Acknowledgements I am grateful to Professor Emeritus I. Ohdo-mari, Waseda University, for the valuable suggestions and Mr. M. Hi- rota for the cooperation extended. I thank Professor P. Vashishta, Professor R. Kalia, and Professor A. Nakano, University of Southern California, for their helpful discussions and Professor M. Tsukada, Tohoku University, for his encouragement. This work was promoted by the Precursory Research for Embryonic Science and Technology (PRESTO) program, Japan Science and Technology Agency (JST), under the management of Professor N. Doi, Chuo University, who was the research supervisor of the research area “The Innovation of Simulation Technology and the Construction of Foundations for its Practical Use” of the JST PRESTO program. This work was partly supported by a Grant-in-Aid for Young Scientists (A) Grant No. 19686005 from the Ministry of Education, Culture, Sports, Science and Technology, Japan.
PY - 2011/6
Y1 - 2011/6
N2 - 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.
AB - 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.
KW - Molecular dynamics
KW - Proton relay reaction
KW - Reactive force field
KW - Silicon dioxide film
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U2 - 10.1007/s10825-011-0344-0
DO - 10.1007/s10825-011-0344-0
M3 - Article
AN - SCOPUS:79959196893
SN - 1569-8025
VL - 10
SP - 2
EP - 20
JO - Journal of Computational Electronics
JF - Journal of Computational Electronics
IS - 1-2
ER -