[14p-P18-1~19] 12.6 Nanobiotechnology

[14p-P18-8] Computational chemistry studies for tire materials

〇Yutaro Ishikawa¹, Koji Okuwaki¹, Shutaro Kawada¹, Hideo Doi¹, Yuji Mochizuki^1,2 (1.Rikkyo Univ., 2.Univ. Tokyo)

Keywords:Fragment Molecular Orbital Method, Interaction Analysis, Coarce-grained simulation

In our poster presentation, we will show a series of computational chemistry studies for the complex systems among rubber material molecules and silica nano-particles related with tire materials. The presentation will consist of two parts as follows. First, we performed detailed interaction analyses based on the fragment molecular orbital (FMO) method, by which quantitative inter-fragment interaction energies (IFIEs) can be evaluated. Second, with FMO calculations, the so-called chi parameter set was estimated, and the dissipative particle dynamics (DPD) simulations were done with these FMO-based parameters.