Heterogeneous crystal growth of methane hydrate on its sII [001] crystallographic face.
Heterogeneous crystal growth of methane hydrate on its sII [001] crystallographic face.
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DOI：
10.1021/jp077583k
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发表时间：
2008-02
期刊：
影响因子：
--
通讯作者：
J. Vatamanu;P. Kusalik
中科院分区：
文献类型：
--
作者：
J. Vatamanu;P. Kusalik
This paper presents a systematic molecular simulation study of the heterogeneous crystal growth of methane hydrate sII from supersaturated aqueous methane solutions. The growth of sII hydrate on the [001] crystallographic face is achieved through utilization of a recently proposed methodology, and rates of crystal growth of 1 A/ns were sustained for the molecular models and specific conditions employed in this work. Characteristics of the crystals grown as well as properties and structure of the interface are examined. Water cages with a 5(12)6(3) arrangement, which are improper to both sI and sII structures, are identified during the heterogeneous growth of sII methane hydrate. We show that the growth of a [001] face of sII hydrate can produce an sI crystalline structure, confirming that cross-nucleation of methane hydrate structures is possible. Defects consisting of two methane molecules trapped in large 5(12)6(4) cages and water molecules trapped in small and large cages are observed, where in one instance we have found a large 5(12)6(4) cage containing three water molecules.
