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http://dx.doi.org/10.9713/kcer.2017.55.5.704

Computational Chemistry Study on Gas Hydrate Formation Using HFC & HCFC Refrigerants (R-134a, R-227ea, R-236fa, R-141b)  

Kim, Kyung Min (Department of Chemical Engineering, Pukyong National University)
An, Hye Young (Department of Chemical Engineering, Pukyong National University)
Lim, Jun-Heok (Department of Chemical Engineering, Pukyong National University)
Lee, Jea-Keun (Department of Environmental Engineering, Pukyong National University)
Won, Yong Sun (Department of Chemical Engineering, Pukyong National University)
Publication Information
Korean Chemical Engineering Research / v.55, no.5, 2017 , pp. 704-710 More about this Journal
Abstract
Although the desalination technique using gas hydrate formation is at a development stage compared to the commercially well-established reverse osmosis (RO), it still draws attention because of its simplicity and moderate operational conditions especially when using refrigerants for guest gases. In this study, DFT (density functional theory)-based molecular modeling was employed to explain the energetics of the gas hydrate formation using HFC (hydrofluorocarbon) and HCFC (hydrochlorofluorocarbon) refrigerants. For guest gases, R-134a, R-227ea, R-236fa, and R-141b were selected and three cavity structures ($5^{12}$, $5^{12}6^2$, and $5^{12}6^4$) composed of water molecules were constructed. The geometries of guest gas, cavity, and cavity encapsulating guest gas were optimized by molecular modeling respectively and their located energies were then used for the calculation of binding energy between the guest gas and cavity. Finally, the comparison of binding energies was used to propose which refrigerant is more favorable for the gas hydrate formation energetically. In conclusion, R-236fa was the best choice in terms of thermodynamic spontaneity, less toxicity, and low solubility in water.
Keywords
Gas hydrate; Hydrofluorocarbon (HFC); Hydrochlorofluorocarbon (HCFC); R-134a; R-227ea; R-236fa; R-141b; Density functional method (DFT);
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Times Cited By KSCI : 3  (Citation Analysis)
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