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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics


Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculation

DC Field Value Language Kim, Su Hwan ko Park, Ju Hyun ko Go, Eun Min ko Kim, Woo-Sik ko Kwak, Sang Kyu ko 2020-04-29T00:27:32Z - 2020-04-24 ko 2020-05 ko
dc.identifier.citation JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v.85, pp.276 - 281 ko
dc.identifier.issn 1226-086X ko
dc.identifier.uri -
dc.description.abstract Separation of molecular isomers, which have similar physical properties, is hardly achieved with conventional separation methods based on phase equilibria. However, using selective inclusion of target molecules into dismantlable molecular framework allows molecular isomers to be effectively separated from one another. For that purpose, we consider the hydrogen-bonded organic framework (HOF), which can undergo solvent-mediated crystallization. Herein, we theoretically elucidated the separation mechanism of the mixture of xylene isomers (i.e., o-, m-, and p-xylene) and ethyl benzene (EB) using guanidinium (G) cation and organosulfonate anion (S) host systems (i.e., 2(G) + 4,4'-biphenyldisulfonate (G(2)BPDS) and 2(G) + 2,6-naphthalenedisulfonate (G(2)NDS) GS-host systems). Density functional theory (DFT) calculations were carried out to investigate separation mechanisms in terms of thermodynamics (Le., formation energy, interaction energies of guest-host and guest-guest, and vacancy formation energy) and kinetics (i.e., surface energy) considering the solvent-mediated crystallization process. We theoretically predicted that G(2)BPDS system could effectively separate EB from xylene isomers, and G(2)NDS system could separate each xylene isomer by sequential separation process. (C) 2020 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved. ko
dc.language 영어 ko
dc.publisher ELSEVIER SCIENCE INC ko
dc.title Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculation ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-85080958756 ko
dc.identifier.wosid 000523605700026 ko
dc.type.rims ART ko
dc.identifier.doi 10.1016/j.jiec.2020.02.010 ko
dc.identifier.url ko
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