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: 著書/レポートタイプへの貢献会議での発言

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.

元の言語英語
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
出版物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
米国
Quebec City, QC
期間6/1/086/5/08

Fingerprint

Laser beam effects
Molecular dynamics
Chemical reactions
Molecules
Water
Simulators
Computational chemistry
Color
Monte Carlo methods
Kinetics

All Science Journal Classification (ASJC) codes

  • Mechanical Engineering

これを引用

Endou, A., Nomura, A., Sasaki, Y., Chiba, K., Hata, H., Okushi, K., ... Miyamoto, A. (2008). A theoretical study on chemical reaction of water molecules under laser irradiation: Ultra-accelerated quantum chemical molecular dynamics approach. : Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008 (pp. 713-716). (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008; 巻数 3).

A theoretical study on chemical reaction of water molecules under laser irradiation : Ultra-accelerated quantum chemical molecular dynamics approach. / Endou, A.; Nomura, A.; Sasaki, Y.; Chiba, K.; Hata, H.; Okushi, K.; Suzuki, A.; Koyama, Michihisa; Tsuboi, H.; Hatakeyama, N.; Takaba, H.; Kubo, M.; Del Carpio, C. A.; Kitada, M.; Kabashima, H.; Miyamoto, A.

Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008. 2008. p. 713-716 (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008; 巻 3).

研究成果: 著書/レポートタイプへの貢献会議での発言

Endou, A, Nomura, A, Sasaki, Y, Chiba, K, Hata, H, Okushi, K, Suzuki, A, Koyama, M, Tsuboi, H, Hatakeyama, N, Takaba, H, Kubo, M, Del Carpio, CA, Kitada, M, Kabashima, H & Miyamoto, A 2008, A theoretical study on chemical reaction of water molecules under laser irradiation: Ultra-accelerated quantum chemical molecular dynamics approach. : Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008. Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008, 巻. 3, pp. 713-716, 2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008, Quebec City, QC, 米国, 6/1/08.
Endou A, Nomura A, Sasaki Y, Chiba K, Hata H, Okushi K その他. A theoretical study on chemical reaction of water molecules under laser irradiation: Ultra-accelerated quantum chemical molecular dynamics approach. : Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008. 2008. p. 713-716. (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008).
Endou, A. ; Nomura, A. ; Sasaki, Y. ; Chiba, K. ; Hata, H. ; Okushi, K. ; Suzuki, A. ; Koyama, Michihisa ; Tsuboi, H. ; Hatakeyama, N. ; Takaba, H. ; Kubo, M. ; Del Carpio, C. A. ; Kitada, M. ; Kabashima, H. ; Miyamoto, A. / A theoretical study on chemical reaction of water molecules under laser irradiation : Ultra-accelerated quantum chemical molecular dynamics approach. Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008. 2008. pp. 713-716 (Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008).
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AU - Nomura, A.

AU - Sasaki, Y.

AU - Chiba, K.

AU - Hata, H.

AU - Okushi, K.

AU - Suzuki, A.

AU - Koyama, Michihisa

AU - Tsuboi, H.

AU - Hatakeyama, N.

AU - Takaba, H.

AU - Kubo, M.

AU - Del Carpio, C. A.

AU - Kitada, M.

AU - Kabashima, H.

AU - Miyamoto, A.

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