共价键
惰性气体
计算
共价有机骨架
芯(光纤)
吸附
工作(物理)
纳米技术
材料科学
化学
计算机科学
机械工程
工程类
有机化学
复合材料
算法
作者
Minman Tong,Youshi Lan,Qingyuan Yang,Chongli Zhong
标识
DOI:10.1016/j.ces.2017.05.004
摘要
In this work, a computation-ready, experimental covalent organic framework (CoRE COF) database that nearly covers all the existing COFs was constructed and provided, which contains 187 COFs with disorder-free and solvent-free structures. Using the CoRE COF database established, structure-property relationships of COFs for Kr/Ar, Xe/Kr and Rn/Xe separations were studied. The conditions of industrial vacuum (VSA) and pressure swing adsorption (PSA) processes were considered in the computation. Qualitative rules of COFs for noble gas separations were clarified, and structural features of COFs with excellent separation performance were summarized and suggested. In addition, COFs with good separation performance were identified from our database for industrial cyclic process. The knowledge obtained in this work may give guidance for experimental efforts in seeking advanced materials for noble gas separation, and the CoRE COF database will facilitate the fundamental research of COFs as well as the development of novel functional materials toward practical applications.
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