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Role of Guest Molecules on the Hydrate Growth at Vapor-Liquid Interfaces

Authors

  • Dongsheng Bai,

    1. State Key Laboratory of Heavy Oil Processing, School of Chemical Engineering, China University of Petroleum, Beijing, China
    2. Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, China
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  • Bei Liu,

    1. State Key Laboratory of Heavy Oil Processing, School of Chemical Engineering, China University of Petroleum, Beijing, China
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  • Guangjin Chen,

    Corresponding author
    • State Key Laboratory of Heavy Oil Processing, School of Chemical Engineering, China University of Petroleum, Beijing, China
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  • Xianren Zhang,

    1. Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, China
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  • Wenchuan Wang

    1. Division of Molecular and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, China
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Correspondence concerning this article should be addressed to G. Chen at jchen@cup.edu.cn.

Abstract

Systematic molecular dynamics simulations have been performed to illustrate the roles of guest molecules played in the process of hydrate growth at vapor-liquid interfaces. In our simulations, guest molecules are represented by a commonly used single-site Lennard–Jones model, and the roles of guest molecules on hydrate growth have been investigated separately from the effect of water–guest molecule attractive interaction ε and that of molecular size σ, respectively. Our simulation results demonstrate that the water-guest molecule attraction regulates the pathway and rate of nucleus growth, whereas the size of guest molecules determines the dynamically preferable structure. © 2013 American Institute of Chemical Engineers AIChE J, 59: 2621–2629, 2013

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