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

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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.

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Journal: TechConnect Briefs
Volume: Technical Proceedings of the 2008 Clean Technology Conference and Trade Show
Published: June 1, 2008
Pages: 491 - 494
Industry sector: Energy & Sustainability
Topic: Energy Storage
ISBN: 1-4200-8502-0