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

Presentation information

Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sat. Mar 16, 2019 9:00 AM - 12:20 PM D6 (336, Bldg. 3 [3F])

1D6-01～1D6-06　ISHIDA, Toyokazu
1D6-08～1D6-12　TACHIKAWA, Masanori
1D6-15　SATO, Hirofumi

10:50 AM - 11:10 AM

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

○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

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