Molecular Insights into the Effect of Nitrogen Bubbles on the Formation of Tetrahydrofuran Hydrates

• Published in: Molecules (Basel, Switzerland) Vol. 27; no. 15; p. 4945
• Main Authors: Huang, Xin, Li, Zhenchao, Zhang, Le, He, Jiayuan, Lu, Hailong
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 03.08.2022; MDPI
• Subjects: Air bubbles; Algorithms; bubble; Bubbles; Cages; Carbon dioxide; Crystal growth; Crystal structure; Crystallization; Gases; hydrate; Hydrates; Hydrogen; Molecular dynamics; Nitrogen; nolecular dynamics simulation; Simulation; Tetrahydrofuran
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules27154945

In this work, a molecular dynamics simulation was conducted to study the microscopic mechanism of how nitrogen bubbles affect the formation of THF hydrates at the molecular level. The results obtained reveal that the nitrogen bubble can promote the formation of THF hydrates. In the system with a nitrogen bubble, more THF-filled cages were generated, and the crystal structure was more orderly. The promotion of nitrogen bubbles on hydrate crystallization comes from the dissolution of nitrogen molecules. Some of dissolved nitrogen molecules can be enclosed in small hydrate cages near the nitrogen bubble, which can serve as stable sites for hydrate crystal growth, resulting in the fact that THF-filled cages connected with N2-filled cages are much more stable and have a long lifetime. The results in this work can help to understand the promotion effect of micro- and nano-air bubbles on the crystallization of THF hydrates.