凝固界面が微粒子に及ぼす力の微視的描像に関する分子動力学的研究

抄録

This study investigated the force acting on a nanoparticle in a solidification process by conducting non-equilibrium molecular dynamics simulation, to elucidate interactions between a nanoparticle and a solidification interface, which are related to particle pushing and engulfment phenomena. The simulation system consisted of a Pt nanoparticle and Ar molecules, and the 12-6 Lennard-Jones potential was adopted for all the interaction functions. Controlling the temperature at a solid Ar region, a solidification process was simulated in a solid-liquid system with a nanoparticle, and we investigated effects of the interaction strengths between the nanoparticle and Ar molecules on the interactions between the solidification interface and nanoparticle. The microscopic picture of the force acting on a nanoparticle in a solidification process was revealed showing the instantaneous and averaged values of the force, and the relationship between the force and the nanoparticle-pushing/engulfment phenomena was discussed.