Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[1D6-12] Advanced non-polarizable force field for ionic liquids based on first-principles DFT calculation: development and the applications to transport properties

Oral B

○ISHII, Yoshiki; ISHIZUKA, Ryosuke; MATUBAYASI, Nobuyuki (Grad. Sch. Eng. Sci., Osaka Univ.)

PC Setting Time : 10:00 - 10:10

Keywords:molecular dynamics、force field、molecular modeling、ionic liquids、transport properties