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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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Theoretical study on the adsorptive separation of ethane/ethylene in DUT-8 metal-organic frameworks

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Title
Theoretical study on the adsorptive separation of ethane/ethylene in DUT-8 metal-organic frameworks
Author
김진철이정현조경호이우황장종산곽상규
Issue Date
2020-10-16
Publisher
한국화학공학회
Citation
한국화학공학회 2020년도 가을총회 및 국제 학술대회
Abstract
Separation of C2H6/C2H4 mixture is still a challenging issue due to their similar physicochemical properties. Among several methods, an adsorbent-based gas separation has been considered as an alternative to replace inefficient separation process. Rigid metal-organic framework DUT-8(M) (M = Cu and Ni), which consists of paddle-wheel metal node and 2,6-naphthalene dicarboxylic acid (NDCA) linkers, is good candidate as C2H6-selective adsorbent. In this study, to understand the gas adsorption characteristic of the rigid DUT-8(M), we applied grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT) calculations. GCMC simulations provided well-fitted curves of C2H6/C2H4 adsorption isotherms with experimental results up to 1 bar at 273 K. The adsorption occurred predominantly near the corners of the square-shaped pore of DUT-8(M), where the gases could interact with two adjacent NDCAs. Furthermore, binding energy of C2H6 obtained from DFT calculation was about 4 kJ/mol higher than that of C2H4 because of the C–H‧‧‧π interaction near the linkers. Through this study, it was proven that rigid DUT-8 is the effective adsorbent for C2H6/C2H4 separation.
URI
https://scholarworks.unist.ac.kr/handle/201301/48932
URL
https://www.cheric.org/research/tech/proceedings/view.php?seq=187749&page=1&proceedingssearch=%EA%B3%BD%EC%83%81%EA%B7%9C
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