 | Clean Technology 2008
Bio Energy, Renewables, Green Building, Smart Grid, Storage, and Water
Chapter 7: Transportation & Storage Technologies |
| | Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Mechanochemical Reaction of Micro-Bubble Induced by Shock Wave | | Authors: | 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 | | Affilation: | Tohoku University, JP | | Pages: | 491 - 494 | | Keywords: | ultra accelerated quantum chemical molecular dynamics, sonochemistry, water, infrared laser | | Abstract: | 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. |  | This paper is available to CTSI members in PDF© format. | | ISBN: | 1-4200-8502-0 |
| Pages: | 724 |
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