A theoretical study on chemical reaction of water molecules under laser irradiation: Ultra-accelerated quantum chemical molecular dynamics approach

A. Endou, A. Nomura, Y. Sasaki, K. Chiba, H. Hata, K. Okushi, A. Suzuki, Michihisa Koyama, H. Tsuboi, N. Hatakeyama, H. Takaba, M. Kubo, C. A. Del Carpio, M. Kitada, H. Kabashima, A. Miyamoto

    研究成果: Chapter in Book/Report/Conference proceedingConference contribution

    抄録

    Recently, we succeeded in realizing ultra acceleration of our tight-binding quantum chemical molecular dynamics (UA-QCMD) simulator, "New- Colors", which is more than 10,000,000 times faster the traditional first-principles molecular dynamics method. It means that a simulation scale of water molecules using UA-QCMD method is easily extended from angstrom scale to nanoscale. It was shown that our New-Colors simulator was effective to perform nanoscale model of water under laser irradiation. This suggests the possibility of the extension of the findings of bond dissociation of water molecules induced by laser irradiation in the electronic level to the macroscopic behavior. Our group also develops a novel multi-level computational chemistry approach for the phase change of water under laser irradiation, by using the kinetic Monte Carlo method.

    本文言語英語
    ホスト出版物のタイトルTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
    ページ713-716
    ページ数4
    出版ステータス出版済み - 10 1 2008
    イベント2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 - Quebec City, QC, 米国
    継続期間: 6 1 20086 5 2008

    出版物シリーズ

    名前Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
    3

    その他

    その他2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008
    Country米国
    CityQuebec City, QC
    Period6/1/086/5/08

    All Science Journal Classification (ASJC) codes

    • Mechanical Engineering

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