J. Chem. Thermodynamics 120 (2018) 39–44 Contents lists available at ScienceDirect J. Chem. Thermodynamics journal homepage: www.elsevier.com/locate/jct Ab initio study of formation of the clathrate cage in the tetrahydrofuran hydrate a,b c c b a b a,⇑ Jinxiang Liu , Shaojun Shi , Zhenwei Zhang , Haiying Liu , Jiafang Xu , Gang Chen , Jian Hou , d,⇑ Jun Zhang State Key Laboratory of Heavy Oil Processing, College of Petroleum Engineering, China University of Petroleum, Qingdao, Shandong 266580, China School of Physics and Technology, University of Jinan, Jinan 250022, China Linyi Academy of Technology Cooperation and Application, Linyi 276037, China College of Science, China University of Petroleum, Qingdao 266580, China article i nfo abstract Article history: Despite the potential applications and ubiquity of clathrate hydrates, the molecular mechanism of forma- Received 2 December 2017 tion of these compounds remains poorly understood. In the present work, we performed ab initio calcu- Received in revised form 11 January 2018 lations to investigate the formation of the clathrate cage of the tetrahydrofuran (THF) hydrate and its Accepted 12 January 2018 signiﬁcance to the adsorption of gas molecules such as the methane, carbon dioxide, and hydrogen. Available online 16 January 2018 We
The Journal of Chemical Thermodynamics – Elsevier
Published: May 1, 2018
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