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

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

Cite this

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. In 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; Vol. 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; Vol. 3).

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

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. in 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, vol. 3, pp. 713-716, 2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008, Quebec City, QC, United States, 6/1/08.
Endou A, Nomura A, Sasaki Y, Chiba K, Hata H, Okushi K et al. A theoretical study on chemical reaction of water molecules under laser irradiation: Ultra-accelerated quantum chemical molecular dynamics approach. In 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 - Koyama, Michihisa

AU - Tsuboi, H.

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AU - Takaba, H.

AU - Kubo, M.

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