The 100th CSJ Annual Meeting

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Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sun. Mar 22, 2020 1:40 PM - 6:00 PM E2 (K402, Lecture Hall Bldg. [4F])

1E2-29～1E2-33 NAKAI, Hiromi
1E2-36～1E2-40 TAKAHASHI, Satoshi
1E2-42～1E2-46 KISHIMOTO, Naoki
1E2-49～1E2-53 SHIGETA, Yasuteru

4:10 PM - 4:30 PM

[1E2-44] Large scale molecular dynamics simulation of Tricresyl phosphate-Iron oxide interface by a hybrid quantum-classical method

Oral B

○UEMURA, Naoki; HARADA, Yosuke; OGATA, Shuji (Grad. Sch. Eng., Nagoya Inst. of Tech.; Idemitsu Kosan Co. Ltd.; ADMAT)

PC Setting Time: 15:40-15:50

Keywords:Hybrid quantum-classical method, Molecular dynamics, Solid-liquid Interface, Anti-wear additive, Tricresyl phosphate

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