Hata H. – TechConnect Briefs

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

Hatakeyama N., Nomura A., Sasaki Y., Chiba K., Hata H., Hatakeyama N., Okushi K., Suzuki A., Koyama M., Tsuboi H., Endou A., Takaba H., Kubo M., Del Carpio C.A., Kitada M., Kabashima H., Miyamoto A., Tohoku University, JP

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

Takaba H., Nomura A., Sasaki Y., Chiba K., Hata H., Hatakeyama N., Okushi K., Suzuki A., Tsuboi H., Koyama M., Hatakeyama N., Endou A., Kubo M., Delcarpio C.A., Kitada M., Kabashima H., Miyamoto A., Tohoku University, JP

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

Endou A., Nomura A., Sasaki Y., Chiba K., Hata H., Hatakeyama N., Okushi K., Suzuki A., Koyama M., Tsuboi H., Hatakeyama N., Takaba H., Kubo M., Del Carpio C.A., Kitada M., Kabashima H., Miyamoto A., Tohoku University, JP

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 [...]