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题名: Progress and Prospect of Theoretical Simulation of Microporous Materials
作者: Sun Lei1;  Deng Weiqiao1
关键词: microporous materials ;  theoretical simulation ;  hydrogen adsorption ;  methane adsorption ;  carbon dioxide capture
刊名: ACTA CHIMICA SINICA
发表日期: 2015-06-15
DOI: 10.6023/A15030192
卷: 73, 期:6, 页:579-586
收录类别: SCI
文章类型: Review
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Microporous materials, which refers to the porous materials with pores of less than 2 nm, have been widely used for heterogeneous catalysis, adsorption, separation, gas storage and other numbers of advanced applications. Their high-profile application is mainly focused in the field of energy and environment research, such as the storage and separation of hydrogen, carbon dioxide and methane. According to the compositions and structures, common microporous materials include molecular sieves, porous carbon materials, metal-organic framework compounds (MOP) and microporous organic polymer (MOP). Due to the diversity of element components and structure characteristics, the number of the microporous materials, which can be synthesized in principle, is considerably large. It is impossible to study these materials only by means of experimental methods. With the rapid development of computing power and numerical methods, the theoretical methods used in the studies of microporous materials not only provide the material properties at the molecular level, but also reveal the micro-scale experimental mechanism. Therefore, it is beneficial for establishing the corresponding relationship between the material structures and their properties, leading to promoting the design and development of novel microporous materials. Currently, the accurate theoretical simulations firstly calculate the intermolecular interactions between the key moiety originated from the microporous material and the target molecule through the computational method of quantum chemistry, thereby acquired the potential energy curve of the system. Then the van der Waals interaction parameters of the force field were fitted. Based on the force field, the processes of gas adsorption in the porous materials were simulated by Grand-Canonical Monte-Carlo (GCMC) method. Good agreements between GCMC simulation results and experimental data for adsorption isotherms and heats of adsorption have been observed in many studies. This paper reviews the theoretical methods recently used in the study of the various microporous materials and the latest theoretical research findings. Moreover, the main problems, development prospects and the direction for future research in the study of microporous materials are pointed out.
关键词[WOS]: METAL-ORGANIC FRAMEWORKS ;  HIGH METHANE UPTAKE ;  HYDROGEN STORAGE ;  MOLECULAR SIMULATION ;  ADSORPTION ;  SEPARATION ;  DESIGN ;  CO2 ;  TEMPERATURE ;  COMBINATION
语种: 英语
WOS记录号: WOS:000359098200008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146452
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Sun Lei,Deng Weiqiao. Progress and Prospect of Theoretical Simulation of Microporous Materials[J]. ACTA CHIMICA SINICA,2015,73(6):579-586.
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