A Molecular Dynamics Study of the Influence of Low-Dosage Methanol on Hydrate Formation in Seawater and Pure Water Metastable Solutions of Methane

被引:1
作者
Belosludov, Rodion V. [1 ]
Gets, Kirill V. [2 ,3 ]
Zhdanov, Ravil K. [2 ,3 ]
Bozhko, Yulia Y. [2 ,3 ]
Belosludov, Vladimir R. [2 ,3 ]
机构
[1] Tohoku Univ, Inst Mat Res, Sendai 9808577, Japan
[2] Russian Acad Sci, Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia
[3] Novosibirsk State Univ, Dept Phys, Novosibirsk 630090, Russia
基金
俄罗斯科学基金会;
关键词
gas hydrates; nucleation mechanism; seawater; intramolecular hydrogen bonds; computer simulation; AMORPHOUS SOLID WATER; GROWTH; INSIGHTS; SALT; DECOMPOSITION; SIMULATION; NUCLEATION; SPACE;
D O I
10.3390/jmse12091626
中图分类号
U6 [水路运输]; P75 [海洋工程];
学科分类号
0814 ; 081505 ; 0824 ; 082401 ;
摘要
The behavior of low concentrations of methanol (0.5 and 1.0 wt% of water) as a promoter for hydrate formation in seawater or pure water metastable solutions of methane was investigated using the classical molecular dynamics method at moderate temperature and pressure. The influence of methanol on the dynamics of the re-arrangement of the hydrogen bond network in seawater and pure water solutions of methane was studied by calculating order parameters of the tetrahedral environment and intermolecular torsion angles for water molecules, as well as by calculating the number of hydrogen bonds, hydrate, and hydrate-like cavities. It was found that hydrate nucleation can be considered a collective process in which the rate of hydrate growth is faster in systems with low concentrations of methanol, and confident hydrate growth begins earlier in a metastable solution without sea salt with a small amount of methanol than in systems without methanol.
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页数:9
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