The 81st JSAP Autumn Meeting, 2020

Presentation information

Oral presentation

CS Code-sharing session » 【CS.4】 Code-sharing Session of 4.5 & 17

[9a-Z26-1~8] 【CS.4】 Code-sharing Session of 4.5 & 17

Wed. Sep 9, 2020 9:00 AM - 12:00 PM Z26

Yuhei Miyauchi(Kyoto Univ.)

11:45 AM - 12:00 PM

[9a-Z26-8] Simulation for detonation process of TNT/RDX by an evolutionary algorithm

Koichi Kusakabe1, Takahiro Ishikawa2, Yuto Makino3, Masahiro Nishikawa3, Satoshi Sakamoto3 (1.Osaka Univ., 2.NIMS, 3.Daicel Corp.)

Keywords:nanodiamond, detonation process, evolutionary algorithm

Analysis of the TNT decomposition reaction that occurs in the mixed crystal of TNT and RDX gives important knowledge for industrial application such as detonation synthesis of nanodiamonds. We have been tracking the chemical reaction process that occurs in the mixed crystal of TNT/RDX. For efficient evaluation, we proposed to use evolutionary algorithm (EA), which is used for material structure search and new material prediction under high pressure condition, for tracing the detonation reaction process. In this presentation, we show a method for rapid evaluation of mass transport peculiar to mixed crystals.