Nanotech 2008 Vol. 3
Nanotech 2008 Vol. 3
Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation - Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3

Computational Nanoscience Chapter 6

A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach

Authors: 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

Affilation: Tohoku University, Japan

Pages: 713 - 716

Keywords: ultra accelerated quantum chemical molecular dynamics, water, infrared laser, bond dissociation

Recently, we succeeded in realizing ultra acceleration of our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator, New-Colors, which is more than 10,000,000 times faster the traditional first-principles molecular dynamics (FPMD) method. Our novel simulator enables us to explore the chemical reaction dynamics of more than 1,000 water molecules under laser irradiation, which is extremely difficult by using the traditional FPMD method. This means that a simulation scale of water molecules using QCMD method is extended from angstrom scale to nanoscale. It was shown that our New-Colors code 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. The detail will be also presented in the conference.

ISBN: 978-1-4200-8505-1
Pages: 940
Hardcopy: $159.95