计算模拟软件在晶态多孔材料气体吸附与分离方面的应用  

Application of Computational Simulation Software in Gas Adsorption and Separation of Crystalline Porous Materials

作　　者：孙梦遥 陈迪明 SUN Mengyao;CHEN Diming(College of Computer and Communication Engineering,Zhengzhou University of Light Industry;Henan Provincial Key Laboratory of Surface&Interface Science,Zhengzhou University of Light Industry,Zhengzhou,Henan Province,450002 China)

机构地区：[1]郑州轻工业大学计算机与通信工程学院 [2]郑州轻工业大学河南省表界面科学重点实验室,河南郑州450002

出　　处：《科技资讯》2023年第4期6-9,共4页Science & Technology Information

基　　金：国家自然基金项目(项目编号:21601160)。

摘　　要：晶态多孔材料因其独特的结构可确定性与功能基元的可调节性在气体的储存与分离方面有着重要的应用前景。利用计算模拟软件研究晶态多孔材料的吸附行为,不仅可以对材料的结构与性能的关系有更深层次的认识,而且可以指导材料吸附性能的优化,降低实验难度和成本。该文介绍了计算模拟软件在晶态多孔材料吸与分离方面的应用。Crystalline porous materials have important application prospects in gas storage and separation because of their unique structural certainty and the adjustability of functional units. Using the computational simulation software to study the adsorption behavior of crystalline porous materials can not only have a deeper understanding of the relationship between the structure and properties of the materials, but also guide the optimization of the adsorption properties of materials and reduce the difficulty and cost of experiments. This paper introduces the application of computational simulation software in the adsorption and separation of crystalline porous materials.

关 键 词：计算模拟软件 晶态多孔材料 材料工作室 构效-关系研究 气体吸附分离 

分 类 号：TS255.1[轻工技术与工程—农产品加工及贮藏工程]