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

Abstract

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.

Keywords

• molecular dynamics simulation
• bubble
• hydrate
• methane
• roughness