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 [...]

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 [...]