Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces

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• 作者：Dongsheng Bai ; Guangjin Chen ; Xianren Zhang ; Wenchuan Wang
• 刊名：Langmuir
• 出版年：2011
• 出版时间：May 17, 2011
• 年：2011
• 卷：27
• 期：10
• 页码：5961-5967
• 全文大小：1048K
• 年卷期：v.27,no.10(May 17, 2011)
• ISSN：1520-5827

文摘

In this paper, we report microsecond molecular dynamics simulations of the kinetic pathway of CO₂ hydrate formation triggered by hydroxylated silica surfaces. Our simulation results show that the nucleation of the CO₂ hydrate is a three-stage process. First, an icelike layer is formed closest to the substrates on the nanosecond scale. Then, on the submicrosecond timescale, a thin layer with intermediate structure is induced to compensate for the structure mismatch between the icelike layer and the final stable CO₂ hydrate. Finally, on the microsecond timescale, the nucleation of the first CO₂ hydrate motif layer is generated from the intermediate structure that acts as nucleation seeds. We also address the effects of the distance between two surfaces.