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

摘要

Recently, laser irradiation involving chemical reaction is particularly interesting in the field related to advanced material design. In this study, a phenomenon of rapid phase change of water induced by infrared laser irradiation was investigated by means of multi-level computational chemistry approach. Our recent work using quantum chemical molecular dynamics of laser irradiation on water revealed the possibility that the O-H bond of water molecule is dissociated by infrared laser irradiation. Based on the result, bubbling formation induced by laser irradiation is modeled by using a kinetic Monte Carlo (KMC) method. KMC calculation enables to estimate a time evolution of micro-bubble generation. The KMC technique was combined with flow dynamics simulation on water reservoir which is solved by a finite volume method based on Navier-Stokes equations. Our simulation result predicts that the water bubbling occurs and that the rapid convectional flow of micro-bubble takes place by applying infrared laser irradiation to the bulk water. This result promises to open the door of novel technology utilizing infrared laser irradiation.