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,...
| 發表在: | Crystals |
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| Main Authors: | , , , |
| 格式: | Article |
| 語言: | 英语 |
| 出版: |
MDPI AG
2019-01-01
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| 主題: | |
| 在線閱讀: | https://www.mdpi.com/2073-4352/9/2/73 |