基于分子模拟的气体水合物结构特征及储气特性研究

doi:10.13809/j.cnki.cn32-1825/te.2022.05.015

Abstract

Abstract:

Natural gas hydrate are rich, which is one of the most potential new energy resources with abundant resources. However, gas hydrate has not been exploited commercially at present, and its micro-structure characteristics and gas storage mechanism need to be clarified urgently. Based on the framework and guest molecular information of SI, SII and SH type gas hydrates, the molecular models of three typical gas hydrates are constructed and optimized. The hydrogen bonds number, hydrogen bonds length, porosity, pore composition, pore size distribution and other structural characteristics of hydrates are determined by structural characterization, and the micro-structure differences of three typical hydrates are compared and analyzed. Based on the hydrate skeleton structure, the adsorption behavior of methane and carbon dioxide is studied by the grand Canonical Monte Carlo method. Combined with the adsorption capacity and adsorption heat, the gas storage characteristics and differences of the three hydrates are clarified. The results show that the hydrogen bonds in SII hydrate are the longest and the most abundant, but the pore connectivity is the worst. High pressure is conducive to increasing the gas storage capacity of hydrate, while low temperature can increase the stability of gas adsorption in hydrate. Although the amount of carbon dioxide storage is smaller than that of methane, the adsorption stability of carbon dioxide is stronger. The adsorption capacity of gas in SII type hydrate is the largest, and the adsorption heat in SI type hydrate is the largest.

Key words: gas hydrate, structural characteristics, gas storage properties, adsorption, molecular simulation

CLC Number:

TE311

XIANG Xueni,HUANG Liang,ZHOU Wen,ZOU Jie,ZHANG Zhuoya. Structural characteristics and gas storage properties of gas hydrates based on molecular simulation[J].Petroleum Reservoir Evaluation and Development, 2022, 12(5): 825-832.

Figures/Tables 10

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References 22

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类型	晶系	空间群	晶格参数	单品中水分子数	胞腔种类
SI	立方晶系	PM3N	a=11.82Å	46	小、大
SII	立方晶系	FD3M	a=17.14Å	136	小、大
SH	六方晶系	P6/MMM	a=12.26Å,c=10.17Å	34	小、中、大

类型	原子	X	Y	Z
SI	O₁	0.184 10	0.184 10	0.184 10
	O₂	0	0.310 00	0.115 40
	O₃	0	0.500 00	0.250 00
SII	O₁	0	0	0
	O₂	-0.092 28	-0.092 28	-0.092 28
	O₃	-0.057 44	-0.057 44	-0.244 87
SH	O₁	0.333 30	0.666 70	0.364 33
	O₂	0.867 98	0.132 02	0.500 00
	O₃	0.613 89	0.613 89	0.137 26
	O₄	0.790 99	0.209 01	0.277 65

Structural characteristics and gas storage properties of gas hydrates based on molecular simulation

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