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Crystals 2019, 9(2), 73; https://doi.org/10.3390/cryst9020073

Tetrahydrofuran (THF)-Mediated Structure of THF·(H2O)n=1–10: A Computational Study on the Formation of the THF Hydrate

1
School of Physics and Technology, University of Jinan, Jinan 250022, China
2
School of Petroleum Engineering, China University of Petroleum, Qingdao, Shandong 266580, China
3
Shandong Academy of Environmental Science, Jinan 250013, China
4
School of Materials Science and Engineering, China University of Petroleum, Qingdao 266580, China
*
Authors to whom correspondence should be addressed.
Received: 28 December 2018 / Revised: 21 January 2019 / Accepted: 29 January 2019 / Published: 31 January 2019
(This article belongs to the Special Issue Ice Crystals)
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Abstract

Tetrahydrofuran (THF) is well known as a former and a promoter of clathrate hydrates, but the molecular mechanism for the formation of these compounds is not yet well understood. We performed ab initio calculations and ab initio molecular dynamics simulations to investigate the formation, structure, and stability of THF·(H2O)n=1–10 and its significance to the formation of the THF hydrate. Weak hydrogen bonds were found between THF and water molecules, and THF could promote water molecules from the planar pentagonal or hexagonal ring. As a promoter, THF could increase the binding ability of the CH4, CO2, or H2 molecule onto a water face, but could also enhance the adsorption of other THF molecules, causing an enrichment effect. View Full-Text
Keywords: clathrate hydrate; tetrahydrofuran; formation; ab initio calculation clathrate hydrate; tetrahydrofuran; formation; ab initio calculation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Liu, J.; Yan, Y.; Yan, Y.; Zhang, J. Tetrahydrofuran (THF)-Mediated Structure of THF·(H2O)n=1–10: A Computational Study on the Formation of the THF Hydrate. Crystals 2019, 9, 73.

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