Journal
CHEMICAL ENGINEERING SCIENCE
Volume 168, Issue -, Pages 456-464Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2017.05.004
Keywords
Covalent organic frameworks; Molecular simulation; Adsorptive separation; Noble gases; CoRE COF database
Categories
Funding
- Natural Science Foundation of China [21536001, 21322603, 21276009]
- National Key Basic Research Program of China (973) [2013CB733503]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
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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. (C) 2017 Elsevier Ltd. All rights reserved.
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