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

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

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Title
Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculation
Author
Kim, Su HwanPark, Ju HyunGo, Eun MinKim, Woo-SikKwak, Sang Kyu
Issue Date
2020-05
Publisher
ELSEVIER SCIENCE INC
Citation
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY, v.85, pp.276 - 281
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/32026
URL
https://www.sciencedirect.com/science/article/pii/S1226086X20300885?via%3Dihub
DOI
10.1016/j.jiec.2020.02.010
ISSN
1226-086X
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