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Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study

文献类型：期刊论文

作者Gao, Kai1,3,4; Guo, Guang-Jun1,3,4; Zhang, Mingmin1,3,4; Zhang, Zhengcai2; Peng, Bo1,3,4
刊名ENERGY & FUELS
出版日期2021-03-18
卷号35期号:6页码:4893-4900
ISSN号0887-0624
DOI10.1021/acs.energyfuels.0c04322
英文摘要By performing molecular dynamic simulations, we study the methane adsorption on rough graphite surfaces prepared by rotating the graphite (0001) face with different tilt angles from 0 degrees to 90 degrees. It is found that the methane adsorption on the surface with the tilt angle of 90 degrees is much weaker than that of the (0001) surface, and density profiles of the methane adsorption region show irregular shapes of adsorption peaks compared to the common regular peak on the graphite (0001) surface. With increasing the tilt angle from 0 degrees to 90 degrees, the average density of adsorption methane increases first, then decreases, and shows a maximum value at 5 degrees. These observations could be explained qualitatively with two controlling factors. One is the surface roughness affecting the contact area for methane adsorption, and the other is the layer-accumulated adsorption potential (LAAP), newly proposed, reflecting the actual surface-methane interactions with considering different inner structures of surfaces. We believe that the average adsorption density is determined by the LAAP intrinsically but that it can be enhanced by the surface roughness when the adsorption area increases due to the zigzag shape of surface. Anyway, the widely used graphite (0001) surface is too smooth and its structure is too ordered to represent the surfaces of organic nanopores in shale samples, and one should be cautious to use its adsorption density reported previously. This study is very helpful for understanding the gas adsorption mechanisms and has potential applications in many fields, such as the prediction for shale gas reserves, the research and development of nano materials, precise surface treatments, atomic layer deposition, and so on.
资助项目Chinese Academy of Sciences[ZDBS-LY-DQC003] ; IGGCAS[IGGCAS-201903] ; IGGCAS[SZJJ201901] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDB10020301] ; National Natural Science Foundation of China[41772164]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000631407400020
出版者AMER CHEMICAL SOC
资助机构Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; IGGCAS ; IGGCAS ; IGGCAS ; IGGCAS ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://ir.iggcas.ac.cn/handle/132A11/101094]  
专题地质与地球物理研究所_中国科学院油气资源研究重点实验室
通讯作者Guo, Guang-Jun
作者单位1.Chinese Acad Sci, Innovat Acad Earth Sci, Beijing 100029, Peoples R China
2.Pilot Natl Lab Marine Sci & Technol, Lab Marine Mineral Resources, Qingdao 266071, Peoples R China
3.Chinese Acad Sci, Inst Geol & Geophys, Key Lab Petr Resource Res, Beijing 100029, Peoples R China
4.Univ Chinese Acad Sci, Coll Earth & Planetary Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Gao, Kai,Guo, Guang-Jun,Zhang, Mingmin,et al. Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study[J]. ENERGY & FUELS,2021,35(6):4893-4900.
APA Gao, Kai,Guo, Guang-Jun,Zhang, Mingmin,Zhang, Zhengcai,&Peng, Bo.(2021).Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study.ENERGY & FUELS,35(6),4893-4900.
MLA Gao, Kai,et al."Nanopore Surfaces Control the Shale Gas Adsorption via Roughness and Layer-Accumulated Adsorption Potential: A Molecular Dynamics Study".ENERGY & FUELS 35.6(2021):4893-4900.

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来源：地质与地球物理研究所

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