Tetrahydrofuran (THF)-Mediated Structure of THF·(H<sub>2</sub>O)<i><sub>n</sub></i><sub>=1–10</sub>: A Computational Study on the Formation of the THF Hydrate

Tetrahydrofuran (THF)-Mediated Structure of THF·(H<sub>2</sub>O)<i><sub>n</sub></i><sub>=1–10</sub>: A Computational Study on the Formation of the THF Hydrate

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,...

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Bibliographic Details
Main Authors: Jinxiang Liu, Yujie Yan, Youguo Yan, Jun Zhang
Format: Article
Language:English
Published: MDPI AG 2019-01-01
Series:Crystals
Subjects:
clathrate hydrate
tetrahydrofuran
formation
ab initio calculation
Online Access:https://www.mdpi.com/2073-4352/9/2/73

Internet

https://www.mdpi.com/2073-4352/9/2/73

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