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

, , , , , , , , , , , , , , , , ,
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 [...]

Multi-level Computational Chemistry Approach for Phase Change Behavior of Water induced by Laser Irradiation

, , , , , , , , , , , , , , , , ,
Recently, laser irradiation involving chemical reaction is particularly interesting in the field related to high-technology material design. In this study, a phenomenon of rapid boiling water induced by infrared laser irradiation was investigated by means [...]

A Theoretical Study on Chemical Reaction of Water Molecules under Laser Irradiation: Ultra Accelerated Quantum Chemical Molecular Dynamics Approach

, , , , , , , , , , , , , , , , ,
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 [...]