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; M. Koyama; H. Tsuboi; N. Hatakeyama; H. Takaba; M. Kubo; C. A. Del Carpio; M. Kitada; H. Kabashima; A. Miyamoto

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, M. 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 proceeding › Conference 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 language	English
Title of host publication	Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, NSTI-Nanotech, Nanotechnology 2008
Pages	713-716
Number of pages	4
Publication status	Published - 2008
Externally published	Yes
Event	2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008 - Quebec City, QC, United States Duration: Jun 1 2008 → Jun 5 2008

Publication series

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

Other

Other	2008 NSTI Nanotechnology Conference and Trade Show, NSTI Nanotech 2008 Joint Meeting, Nanotechnology 2008
Country/Territory	United States
City	Quebec City, QC
Period	6/1/08 → 6/5/08

All Science Journal Classification (ASJC) codes

Mechanical Engineering

Cite this

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, C. A., 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 (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. et al.
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 proceeding › Conference 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. et al. / 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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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.",

author = "A. Endou and A. Nomura and Y. Sasaki and K. Chiba and H. Hata and K. Okushi and A. Suzuki and M. Koyama and H. Tsuboi and N. Hatakeyama and H. Takaba and M. Kubo and {Del Carpio}, {C. A.} and M. Kitada and H. Kabashima and A. Miyamoto",

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AU - Endou, A.

AU - Nomura, A.

AU - Sasaki, Y.

AU - Chiba, K.

AU - Hata, H.

AU - Okushi, K.

AU - Suzuki, A.

AU - Koyama, M.

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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AB - 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.

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

Y2 - 1 June 2008 through 5 June 2008

ER -

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

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