Methane hydrates and their HF doped analogues

被引：7
|
作者：
Mondal, Sukanta
Giri, Santanab
Chattaraj, Pratim Kumar [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 578卷
关键词：
DISSOCIATION; STABILITY;
D O I：
10.1016/j.cplett.2013.06.017
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A computational study is carried out to simulate methane hydrates as well as to know the effect of HF doping on their stability and structure. By using ab initio molecular dynamics simulation interaction of methane with HF doped clathrate hydrates is studied. The total energy profiles present insights into the stability and structure of methane hydrates. The HF doping increases the stability of the methane hydrates without any distortion of the cage when methane is encapsulated in 5(12) cages. (C) 2013 Elsevier B. V. All rights reserved.
引用
收藏
页码：110 / 114
页数：5
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