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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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Thermodynamic inhibition effects of ionic liquids on the formation of condensed carbon dioxide hydrate

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Title
Thermodynamic inhibition effects of ionic liquids on the formation of condensed carbon dioxide hydrate
Author
Shin, Byeong SooKim, Eun SungKwak, Sang KyuLim, Jong SungKim, Ki-SubKang, Jeong Won
Issue Date
2014-11
Publisher
ELSEVIER SCIENCE BV
Citation
FLUID PHASE EQUILIBRIA, v.382, no.1, pp.270 - 278
Abstract
Ionic liquids (ILs) have been proposed as potential inhibitors for preventing gas hydrate formation because their ion pairs effectively interrupt the hydrogen bonding between water molecules. ILs also have broad inhibitory capabilities depending on the specific cation and anion combinations. The final structural design of ILs for hydrate inhibition must be performed after an inhibition mechanism is suggested. In this study, the inhibitory thermodynamic effects of ILs were measured by the hydrate-aqueous liquid-liquid carbon dioxide (CO2) equilibrium, and the experimental results were analyzed based on the hydration free energy of ILs calculated through molecular dynamics study. 1-Hydroxyethyl-1-methylpyrrolidinum chloride showed the best inhibitory performance of the suggested candidates. The anions mostly contributed to the thermodynamic inhibition, but the cations had a marginal impact on CO2 hydrate inhibition. Through fundamental understanding of the inhibition mechanism by both experimental and computational approaches, it is highly possible to provide crucial information for effective ILs to be designed as the CO2 hydrate inhibitor.
URI
https://scholarworks.unist.ac.kr/handle/201301/7569
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84910630940
DOI
10.1016/j.fluid.2014.09.019
ISSN
0378-3812
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ECHE_Journal Papers
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