Art

J-GLOBAL ID：201202223724820235   Reference number：12A1530484

Electronic structure calculations and quantum molecular dynamics simulations of the ionic liquid PP13-TFSI

イオン液体PP13-TFSI(N-メチル-N-プロピルピペリジニウムメタンスルホニルイミド)の電子構造計算と量子分子動力学シミュレーション

Author (6)： NISHINO Shinya (Center for Res. and Dev. of Higher Education, The Univ. of Tokyo, Bunkyo-ku, Tokyo 113-8656, JPN) ,  FUJIWARA Takeo (Center for Res. and Dev. of Higher Education, The Univ. of Tokyo, Bunkyo-ku, Tokyo 113-8656, JPN) ,  YAMASAKI Hisatsugu (Battery Res. Div., Toyota Motor Corp., Mishuku, Susono, Shizuoka, 410-1193, JPN) ,  YAMAMOTO Susumu (School of Computer Sci., Tokyo Univ. of Technol., Katakura-machi, Hachioji, Tokyo 192-0982, JPN) ,  HOSHI Takeo (Dep. of Applied Mathematics and Physics, Tottori Univ., Tottori 680-8550, JPN) ,  HOSHI Takeo (Japan Sci. and Technol. Agency, Core Res. for Evolutional Sci. and Technol. (JST-CREST), 5, Sanbancho, Chiyoda-ku ...)
Material： Solid State Ionics
Volume： 225  Page： 22-25  Publication year： Oct. 04, 2012 
JST Material Number： B0096B  ISSN： 0167-2738  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： *ionic liquid ,  *electronic structure ,  *computer simulation ,  modeling ,  tight binding approximation ,  parameter ,  density functional method ,  state density ,  wave function ,  HOMO ,  LUMO ,  charge transfer ,  electronic state ,  dissociation ,  ion pair ,  diffusion
Semi thesaurus term： model parameter ,  Tight-binding model ,  *Molecular Dynamics Simulation

JST classification (4)： Molten salts  (CB05050R) ,  Electronic structure of molecules  (BH05010Q) ,  Other 6-membered rings with one hetero atom  (CF07098P) ,  Aliphatic amines,imines,quaternary ammonium,immonium compounds  (CF03070L)

Substance index (2)： 1-Propyl-1-methylpiperidinium ,  Bis(trifluoromethanesulfon)imide

Terms in the title (4)： イオン液体 ,  電子構造計算 ,  量子分子動力学 ,  シミュレーション