Formation of clathrate cages of sI methane hydrate revealed by ab initio study

被引：32

作者：

Liu, Jinxiang ^{[1
]}

Hou, Jian ^{[2
]}

Xu, Jiafang ^{[2
]}

Liu, Haiying ^{[1
]}

Chen, Gang ^{[1
]}

Zhang, Jun ^{[3
]}

机构：

[1] Univ Jinan, Sch Phys & Technol, Jinan 250022, Peoples R China

[2] China Univ Petr, Sch Petr Engn, Qingdao 266580, Peoples R China

[3] China Univ Petr, Coll Sci, Qingdao 266580, Peoples R China

来源：

ENERGY | 2017年 / 120卷

基金：

中国国家自然科学基金; 美国国家科学基金会;

关键词：

Formation; Clathrate cage; Methane hydrate; ab initio calculation; GAS HYDRATE; MOLECULAR-DYNAMICS; NUCLEATION; CLUSTER; SIMULATIONS; STABILITY; CH4;

D O I：

10.1016/j.energy.2016.11.120

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

We studied the formation micro-mechanism of the small and large cages in the nucleation pathway of 51 methane hydrate using ab initio calculations. We found that the cage precursor is a pentagonal ring of water molecules plus one methane molecule, which is formed through the attraction of the pentagonal water ring to the methane molecule. Due to the difference of the hydrophobic-hydrophilic effects, the ring expansion mechanism and the layer-separated mechanism are observed for the growth of water faces in the small and large cages, respectively. Further, formation of the small cage is more structurally feasible and will locally prefer in the early stage of nucleation, but the large cages will dominate in the crystalline structure of methane hydrate, attributing to their high stabilization energy. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：698 / 704

页数：7

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