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Article

Molecular Insights into Factors Affecting the Generation Behaviors, Dynamic Properties, and Interfacial Structures of Methane Gas Bubbles

1
Beijing International Center for Gas Hydrate, School of Earth and Space Sciences, Peking University, Beijing 100871, China
2
Julong College, Shenzhen Technology University, Shenzhen 518118, China
3
College of Engineering, Peking University, Beijing 100871, China
4
MLR Key Laboratory of Marine Mineral Resources, Guangzhou Marine Geological Survey, Ministry of Land and Resources, Guangzhou 510075, China
*
Authors to whom correspondence should be addressed.
Academic Editors: Daoyi Chen and Zhenyuan Yin
Water 2022, 14(15), 2327; https://doi.org/10.3390/w14152327
Received: 3 July 2022 / Revised: 24 July 2022 / Accepted: 25 July 2022 / Published: 27 July 2022
(This article belongs to the Special Issue Gas Hydrates in Marine Environments)
Molecular dynamics simulations were performed to study the effects of temperatures, pressures, and methane mole fractions on the generation behaviors, dynamic properties, and interfacial structures of methane gas bubbles. Methane gas bubbling can be promoted by high temperatures and high mole fractions of methane, which come from the generation of larger methane clusters in solution. Bubbles were found to be highly dynamic, with more methane molecules exchanging between bubbles and the surrounding solution at high pressures and in systems with high mole fractions of methane. The interfacial structures between bubbles and the surrounding solution were rough at a molecular level, and the roughness of the outermost methane and water molecules was high at high temperatures, low pressures, and in systems with high methane mole fractions. The dissolution of methane molecules depended on the interactions between the outermost methane and water molecules, which would become stronger with decreasing temperatures, increasing pressures, and decreasing methane mole fractions. The results obtained can help in understanding both the generation behaviors of bubbles when gas hydrates decompose and the re-nucleation behaviors of gas hydrates in the presence of bubbles. View Full-Text
Keywords: molecular dynamics simulation; bubble; hydrate; methane; roughness molecular dynamics simulation; bubble; hydrate; methane; roughness
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MDPI and ACS Style

Li, Z.; Deng, Y.; Rao, S.; Lu, H.; Ye, J.; Xie, W. Molecular Insights into Factors Affecting the Generation Behaviors, Dynamic Properties, and Interfacial Structures of Methane Gas Bubbles. Water 2022, 14, 2327. https://doi.org/10.3390/w14152327

AMA Style

Li Z, Deng Y, Rao S, Lu H, Ye J, Xie W. Molecular Insights into Factors Affecting the Generation Behaviors, Dynamic Properties, and Interfacial Structures of Methane Gas Bubbles. Water. 2022; 14(15):2327. https://doi.org/10.3390/w14152327

Chicago/Turabian Style

Li, Zhenchao, Yajun Deng, Shihang Rao, Hailong Lu, Jianliang Ye, and Wenwei Xie. 2022. "Molecular Insights into Factors Affecting the Generation Behaviors, Dynamic Properties, and Interfacial Structures of Methane Gas Bubbles" Water 14, no. 15: 2327. https://doi.org/10.3390/w14152327

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