Molecular Simulation of Nitrogen Adsorption in Multidimensional Nanopores and New Insights into the Inversion of Pore Size Distribution for Gas Shale

doi:10.3390/en16248066

IMECH-IR > 流固耦合系统力学重点实验室

	Molecular Simulation of Nitrogen Adsorption in Multidimensional Nanopores and New Insights into the Inversion of Pore Size Distribution for Gas Shale
	Chen Z(陈卓)1,2; Lin M(林缅)1,2 ; Jiang WB(江文滨)1,2 ; Cao GH(曹高辉)1
通讯作者	Lin, Mian(linmian@imech.ac.cn) ; Jiang, Wenbin(jiangwenbin@imech.ac.cn)
发表期刊	ENERGIES
	2023-12-01
卷号	16 期号:24 页码:20
摘要	Low-temperature nitrogen adsorption is a widely used method for the research and evaluation of gas shale's pore structure. The existing interpretation method, utilizing gas adsorption isotherms to obtain pore size distribution (PSD), is always based on the one-dimensional geometry model, while the void space of gas shale has strong multi-dimensional characteristics. It is necessary to investigate the nitrogen condensation and evaporation behavior in multidimensional structures. In this study, a series of two-dimensional and three-dimensional models based on ink-bottle pores were constructed. A hybrid molecular simulation approach combining grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) is proposed to simulate the low-temperature nitrogen adsorption isotherms. Three aspects have been analyzed in detail. Compared with the conventional understanding that the threshold of cavitation in the ink-bottle pore only relates to throat diameter, this study discloses a wider and more comprehensive range of conditions of cavitation that considers both the throat length and diameter. As pore spaces of shale samples consist of many complex interconnected pores, the multi-stage ink-bottle pore model is more suitable than the single ink-bottle pore model to similarly reproduce the wider cavitation pressure range. A more universal parameter is proposed that quantitatively unifies the influence of cavity diameter and length on condensation pressure and has good applicability in cavities with different shapes. This work quantitatively studies the nitrogen adsorption isotherms of three-dimensional complex nanopore structures using molecular simulation and provides a reasonable explanation for the low-temperature nitrogen adsorption isotherms of gas shale.
关键词	shale pore size distribution molecular simulation low-temperature nitrogen adsorption
DOI	10.3390/en16248066
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001135925400001
关键词[WOS]	HYSTERESIS LOOP ; CAVITATION ; BLOCKING ; ISOTHERM ; SYSTEMS ; AREA
WOS研究方向	Energy & Fuels
WOS类目	Energy & Fuels
资助项目	National Natural Science Foundation of China ; Beijing, China
项目资助者	National Natural Science Foundation of China ; Beijing, China
论文分区	Q3
力学所作者排名	1
RpAuthor	Lin, Mian ; Jiang, Wenbin
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/94031
专题	流固耦合系统力学重点实验室
作者单位	1.Chinese Acad Sci, Inst Mech, Beijing 100190, Peoples R China; 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Chen Z,Lin M,Jiang WB,et al. Molecular Simulation of Nitrogen Adsorption in Multidimensional Nanopores and New Insights into the Inversion of Pore Size Distribution for Gas Shale[J]. ENERGIES,2023,16,24,:20.
APA	陈卓,林缅,江文滨,&曹高辉.(2023).Molecular Simulation of Nitrogen Adsorption in Multidimensional Nanopores and New Insights into the Inversion of Pore Size Distribution for Gas Shale.ENERGIES,16(24),20.
MLA	陈卓,et al."Molecular Simulation of Nitrogen Adsorption in Multidimensional Nanopores and New Insights into the Inversion of Pore Size Distribution for Gas Shale".ENERGIES 16.24(2023):20.

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