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

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    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.

    Original languageEnglish
    Title of host publicationTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
    Pages713-716
    Number of pages4
    Publication statusPublished - Oct 1 2008
    Event2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 - Quebec City, QC, United States
    Duration: Jun 1 2008Jun 5 2008

    Publication series

    NameTechnical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
    Volume3

    Other

    Other2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008
    CountryUnited States
    CityQuebec City, QC
    Period6/1/086/5/08

    All Science Journal Classification (ASJC) codes

    • Mechanical Engineering

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