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

摘要

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. The quantum chemical approach is only way to clarify such chemical reactions including production of OH radicals and so on. We have recently developed our original tight-binding quantum chemical molecular dynamics simulator to the ultra accelerated one (UA-QCMD) and successfully simulated dissociation of O-H bond of water molecule by infrared laser irradiation. In the present study, by using our UA-QCMD simulator, mechanochemical reactions of water molecules due to shock waves from the laser-induced bubble production/collapse are investigated with the aim of clarifying the secondary effect of the infrared laser irradiation to water. Combined with the bubble production analysis by our original kinetic Monte Carlo simulator, the importance of mechanical effects is suggested.