The Red Moon (RM) method [a hybrid Monte Carlo (MC)/molecular dynamics reaction method] is capable of realizing the practical atomistic simulation for complex chemical reaction systems beyond the range of application of the traditional molecular simulation techniques. In the RM method, the chemical reaction is treated stochastically based on the MC method. In the present study, to extend the applicability of the RM methodology, a new energy estimation method for the MC procedure has been proposed by using the quantum mechanics (QM)/molecular mechanics (MM) method. To validate its calculation reliability, we have examined it in a typical dimerization reaction in electrolytes of lithium-ion batteries (LIBs) and found that both solute internal energy and short-range solute-solvent interaction energy are significantly improved in comparison to the conventional energy estimation method using the MM method. As a practical application, we have dealt with the solid electrolyte interphase film formation in LIB, focusing on the bifurcation of dimerization reactions between the reduction products, and were able to reproduce the tendency similar to that in the experimental observations. It is concluded that the present RM methodology compatible with the QM/MM framework is expected to make a significant contribution to a variety of materials design and function development involved in various complex chemical reactions.
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28 July 2018
Research Article|
July 26 2018
Red Moon methodology compatible with quantum mechanics/molecular mechanics framework: Application to solid electrolyte interphase film formation in lithium-ion battery system
Takuya Fujie
;
Takuya Fujie
1
Graduate School of Informatics, Nagoya University
, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan
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Norio Takenaka;
Norio Takenaka
1
Graduate School of Informatics, Nagoya University
, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan
2
ESICB, Kyoto University
, Kyodai Katsura, Nishikyo-ku, Kyoto 615-8520, Japan
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Yuichi Suzuki;
Yuichi Suzuki
1
Graduate School of Informatics, Nagoya University
, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan
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Masataka Nagaoka
Masataka Nagaoka
a)
1
Graduate School of Informatics, Nagoya University
, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan
2
ESICB, Kyoto University
, Kyodai Katsura, Nishikyo-ku, Kyoto 615-8520, Japan
3
Core Research for Evolutional Science and Technology, Japan Science and Technology Agency
, Honmachi, Kawaguchi 332-0012, Japan
a)Author to whom correspondence should be addressed: mnagaoka@i.nagoya-u.ac.jp. Tel./Fax: +81-52-789-5623. URL: http://www.ncube.human.nagoya-u.ac.jp/.
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a)Author to whom correspondence should be addressed: mnagaoka@i.nagoya-u.ac.jp. Tel./Fax: +81-52-789-5623. URL: http://www.ncube.human.nagoya-u.ac.jp/.
J. Chem. Phys. 149, 044113 (2018)
Article history
Received:
April 12 2018
Accepted:
July 10 2018
Citation
Takuya Fujie, Norio Takenaka, Yuichi Suzuki, Masataka Nagaoka; Red Moon methodology compatible with quantum mechanics/molecular mechanics framework: Application to solid electrolyte interphase film formation in lithium-ion battery system. J. Chem. Phys. 28 July 2018; 149 (4): 044113. https://doi.org/10.1063/1.5034771
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