Huang Xin, Li Zhenchao, Zhang Le, He Jiayuan, Lu Hailong
SINOPEC Petroleum Exploration and Production Research Institute, Beijing 102206, China.
Southern Marine Science and Engineering Guangdong Laboratory (Guangzhou), Guangzhou 511458, China.
Molecules. 2022 Aug 3;27(15):4945. 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 N-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.
在这项工作中，进行了分子动力学模拟，以在分子水平上研究氮气气泡影响四氢呋喃水合物形成的微观机制。获得的结果表明，氮气气泡可以促进四氢呋喃水合物的形成。在有氮气气泡的体系中，生成了更多填充四氢呋喃的笼形物，并且晶体结构更有序。氮气气泡对水合物结晶的促进作用源于氮分子的溶解。一些溶解的氮分子可以被包裹在氮气气泡附近的小水合物笼中，这可以作为水合物晶体生长的稳定位点，导致与填充氮的笼相连的填充四氢呋喃的笼更加稳定且寿命更长。这项工作的结果有助于理解微纳米气泡对四氢呋喃水合物结晶的促进作用。
