サブ課題Ｂ：エネルギーの変換・貯蔵－電気エネルギー
サブ課題代表者：杉野 修
２．学会誌・雑誌等における論文掲載№ 掲載した論文（発表題目）

発表者氏名

発表した場所（学会誌・雑誌等名）

発表した時期国内・外の別査読（有り）Lei Yan, Yang Sun,
Yoshiyuki Yamamoto,Shusuke Kasamatsu,
Ikutaro Hamada, andOsamu Sugino

Journal of Chemical Physics

2018年10月

国外

有Direct coupling of first-principles calculations
2 with replica exchange Monte Carlo sampling of ion
disorder in solids

Shusuke Kasamatsu andOsamu Sugino

Journal of Physics: Condensed matter2019年2月

国外有First-Principles Microkinetic Analysis of NO + CO
3 Reactions on Rh(111) Surface toward Understanding
NOx Reduction Pathways

Atsushi Ishikawa,
Yoshitaka Tateyama

J. Phys. Chem. C 122, 17378-17388

2018年7月

国外

有

2019年1月

国外

有

2019年2月

国内

有2019年3月

国外

有Hydrogen adsorption on Pt(111) revisited from
1 random phase approximation

Structures, Electronic States, and Reactions at
Yukihiro Okuno, Keisuke
Interfaces between LiNi0.5Mn1.5O4 Cathode andUshirogata, Keitaro
J. Phys. Chem. C 123, 2267-2277
4Ethylene Carbonate Electrolyte: A First-Principles Sodeyama, Ganes Shukri,StudyYoshitaka Tateyama

56

リチウムイオン電池 Solid Electrolyte Interphase(SEI) に関する第一原理計算研究

In Situ Spectroscopic Study on the Surface
Hydroxylation of Diamond Electrodes

館山佳尚

J. Comput. Chem. Jpn. 18, 18-28

Seiji Kasahara, Taiga
Ogose, Norihito Ikemiya,
Takashi Yamamoto,Keisuke Natsui, Yasuyuki
Yokota, Raymond A. Wong,Anal. Chem. 91, 4980-4986
Shota Iizuka, Nagahiro
Hoshi, Yoshitaka
Tateyama, Yousoo Kim,
Masashi Nakamura,
Yasuaki Einaga

Microscopic Elucidation of Solid-Electrolyte
Interphase (SEI) Film Formation via Atomistic
7 Reaction Simulations: Importance of Functional
Groups of Electrolyte and Intact AdditiveMolecules

Norio Takenaka, Masataka
The Chemical Record, 19, 1-13 (2019)
Nagaoka

2019年3月

国外

有The crucial role of electron transfer from
8 interfacial molecules in the negative potential
shift of Au electrode immersed in ionic liquids

Physical Chemistry Chemical Physics, 20,
T. Inagaki, N. Takenaka,29362 (2018)
and M. Nagaoka

2018年10月

国外

有Atomistic chemical computation of Olefin
polymerization reaction catalyzed by9(pyridylamido)hafnium(IV) complex: Application ofRed Moon simulation

K. Matsumoto, M.
Journal of Computational Chemistry, 40, 421
Takayanagi, Y. Suzuki,(2019)
N. Koga, and M. Nagaoka

2018年10月

国外

有Concentration Effect of Fluoroethylene Carbonate
10 on the Formation of Solid Electrolyte Interphase
Layer in Sodium-Ion Batteries

A. Bouibes, N. Takenaka,
ACS Applied Materials & Interfaces, 10,
T. Fujie, K. Kubota, S.
28525 (2018)
Komaba, and M. Nagaoka

2018年8月

国外

有

Red Moon methodology compatible with quantum
mechanics/molecular mechanics framework:
11
Application to solid electrolyte interphase film
formation in lithium-ion battery system

T. Fujie, N. Takenaka,
Y. Suzuki, and M.
Nagaoka

2018年7月

国外有

C. Bistafa, Y. Kitamura,
Cost-Effective Method for Free-Energy Minimization
M. T. C. Martins-Costa, Journal of Chemical Theory and Computation,
12 in Complex Systems with Elaborated Ab Initio
M. Nagaoka, and M. F. 14, 3262, (2018)
Potentials
Ruiz-López

2018年5月

国外

有Exploring the effect of pendent side chain length
on the structural and mechanical properties of13
hydrated perfluorosulfonic acid polymer membranes
by molecular dynamics simulation

A.-T. Kuo, K. Takeuchi,
A. Tanaka, S. Urata, S. Polymer, 146, 53-62
Okazaki, W. Shinoda

2018年5月

国外有Difference in molecular mechanisms governingchanges in membrane properties of phospholipid
14
bilayers induced by addition of nonionic andzwitterionic surfactants

Y. Andoh, S. Kitou, S.
OkazakiJ. Mol. Liquids, 271, 933–941

2018年9月

国外

有Molecular mechanism of material deformation andfailure in butadiene rubber: Insight from all-atom
15
molecular dynamics simulation using a bondbreaking potential model

R. S. Payal, K.
Fujimoto, C. Jang, W.
Shinoda, Y. Takei, H.
Shima, K. Tsunoda, S.
OkazakiPolymer, 170, 113–119

2019年3月

国外有The Journal of Chemical Physics, 149,044113 (2018)

Development of dissociative force field for all16 atomistic molecular dynamics calculation offracture of polymers

K. Fujimoto, R. S.
Payal, T. Hattori, W.
J. Comp. Chem. accepted.
Shinoda, M. Nakagaki, S.
Sakaki, S. Okazaki

国外有