[9a-Z26-1~8] 【CS.4】 4.5 Nanocarbon and 2D Materialsと17 ナノカーボンのコードシェアセッション

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

〇Koichi Kusakabe¹、Takahiro Ishikawa²、Yuto Makino³、Masahiro Nishikawa³、Satoshi Sakamoto³ (1.Osaka Univ.、2.NIMS、3.Daicel Corp.)

キーワード：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.