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

了解功能多孔材料中分子流动和表面化学反应的耦合现象是非常重要的。这个项目的目的是开发一种方法来处理这种耦合现象，并澄清这些现象的基本方面。利用该方法，阐明了动能小于反应阈值的冷分子与多孔材料表面之间的热能传递耦合对于理解分子在多孔材料中的反应流动具有重要意义。

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.