Gas hydrate nucleation and cage formation at a water/methane interface
Gas hydrate nucleation and cage formation at a water/methane interface
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DOI：
10.1039/b807455k
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发表时间：
2008-01-01
影响因子：
3.3
通讯作者：
Rodger, P. Mark
中科院分区：
文献类型：
--
作者：
Hawtin, Robert W.;Quigley, David;Rodger, P. Mark
尽管气体水合物成核对于理解低剂量水合物抑制剂的性能和作用方式至关重要，但它仍然是一个人们知之甚少的现象。我们在此详细分析了在甲烷/水界面溶解甲烷的分子动力学模拟中天然气水合物成核的结构和机械过程。研究发现，水合物最初成核成与任何常见块状晶体结构都不一致的相，但包含所有这些结构单元。人们发现水笼形成的过程与甲烷分子的集体排列密切相关。
Nucleation of gas hydrates remains a poorly understood phenomenon, despite its importance as a critical step in understanding the performance and mode of action of low dosage hydrate inhibitors. We present here a detailed analysis of the structural and mechanistic processes by which gas hydrates nucleate in a molecular dynamics simulation of dissolved methane at a methane/water interface. It was found that hydrate initially nucleates into a phase consistent with none of the common bulk crystal structures, but containing structural units of all of them. The process of water cage formation has been found to correlate strongly with the collective arrangement of methane molecules.