分子動力学法を用いた気液相変化シミュレーション

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The primary objective of this research was to understand the heterogeneous nucleation phenomena occurring on various seed configurations, sizes, and supersaturation ratios. The plan for this fiscal year was to expand the research from a monatomic supersaturated vapor to water vapor, and carry out simulations for carbon and sulfuric acid particles acting as precursors. Additionally, developing a numerical model that incorporates how the size, shape, and supersaturation ratio alters nucleation was the final goal.The direction of the study was modified and a thorough study on nucleation and condensation with nanotube seeds was conducted. A nanotube was selected to verify how a seed with a pore would alter the homogeneous nucleation characteristics. Furthermore, a lid was placed on each end of the tube to eliminate the pore making the seed a cylinder. The hollow cylinder was filled with molecules, and the growth on the seeds for the hollow cylinder and filled version were compared to confirm the existence of a mass effect. This modification in the plan was decided to be more essential in understanding how fundamental geometry alters nucleation characteristics rather than performing studies on specific molecules such as carbon or sulfuric acid.Calculations for the water vapor are being conducted, and the results of the study will come out next year. The numerical model is also being constructed. The model incorporates a seed size effect, Kelvin effect, aspect ratio effect, pore effect, mass effect, and supersaturation ratio effect.The results from the research have been published and presented in various journals and conferences.