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

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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.

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Journal: TechConnect Briefs
Volume: 3, Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling, and Simulation – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 3
Published: June 1, 2008
Pages: 713 - 716
Industry sector: Advanced Materials & Manufacturing
Topics: Informatics, Modeling & Simulation
ISBN: 978-1-4200-8505-1