2008 NSTI Nanotechnology Conference and Trade Show - Nanotech 2008 - 11th Annual

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TechConnect Summit
Clean Technology 2008

Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Mechanochemical Reaction of Micro-Bubble Induced by Shock Wave

N. Hatakeyama, A. Nomura, Y. Sasaki, K. Chiba, H. Hata, K. Okushi, A. Suzuki, M. Koyama, H. Tsuboi, A. Endou, H. Takaba, M. Kubo, C.A. Del Carpio, M. Kitada, H. Kabashima, A. Miyamoto
Tohoku University, JP

ultra accelerated quantum chemical molecular dynamics, sonochemistry, water, infrared laser

Mechanochemical reactions and micro-bubble formation may take place in water under strong compression/rarefaction realized by shock waves e.g. generated in collapsing process of laser-induced bubbles. However, elementary processes of the micro-bubble have never been revealed completely yet. Only way to clarify the chemical reactions including production of OH radical is a quantum chemical approach. We have recently developed our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator to the ultra accelerated one which makes it possible to simulate the chemical reactions of a very large number of molecules. Our recent work based on TB-QCMD simulation predicts dissociation of O-H bond of water molecule by infrared laser irradiation, and the resulting bubble formation and flow are computed by the kinetic Monte Carlo and Navier-Stokes simulators. In the present study, mechanochemical reactions of micro-bubble induced by shock waves from the laser-induced bubble collapse are investigated by means of ultra accelerated TB-QCMD simulation of a large number of water molecules under high pressure oscillation.

Nanotech 2008 Conference Program Abstract