Development of Large-scale Molecular Dynamics Simulation Method for Clarifying the Molecular Flow in Nano-pore Coupled with Surface Chemical Reaction

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Understanding the coupled phenomena of molecular flow and surface chemical reaction in functional porous materials are important. The purpose of this project is to develop a method to deal with such coupled phenomena and clarify the fundamental aspects of the phenomena. By using the method, it was clarified that the coupling with thermal energy transfer between cold molecules, of which kinetic energy is smaller than the reaction threshold, and the surface of porous materials is important to understand the molecular flow with reaction in porous materials.