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含水页岩中孔隙尺度的气体存储机制、特征及影响因素：分子动力学模拟的见解

Pore-Scale Gas Storage Mechanisms, Characteristics, and Influencing Factors in Water-Bearing Shale: Insights from Molecular Dynamics Simulations.

作者信息

Zhang Xin, Dang Wei, Zhang Qin, Nie Haikuan, Chen Shijing, Feng Yubo, Shangguan Lindong, Qiu Zhen

机构信息

School of Earth Sciences and Engineering, Xi'an Shiyou University, Xi'an 710065, China.

Shaanxi Key Laboratory of Petroleum Accumulation Geology, Xi'an Shiyou University, Xi'an 710065, China.

出版信息

ACS Omega. 2024 Nov 14;9(47):47005-47022. doi: 10.1021/acsomega.4c06869. eCollection 2024 Nov 26.

DOI:10.1021/acsomega.4c06869
PMID:39619537
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11603282/
Abstract

In order to explore the microscopic storage mechanism of shale gas in water-bearing pores and its influencing factors, this article first establishes a molecular dynamics model for methane in different types of adsorbents using molecular dynamics simulation and the grand canonical ensemble Monte Carlo methods. These adsorbents include graphene, organic matter (kerogen), brittle minerals (quartz and albite), carbonate minerals (calcite), and clay minerals (illite, kaolinite, and montmorillonite). Then, by analyzing the molecular storage model and density distribution curves of methane in pores, the storage mechanisms of shale gas are analyzed and elucidated. Finally, the effects of pore water, organic/inorganic composition, pore size, pore shape, temperature, pressure, salinity, organic matter type, and multicomponent mixed gases on shale gas storage are discussed. This work aims to provide theoretical and technical support for the evaluation, exploration, and development of shale gas.

摘要

为了探究页岩气在含水孔隙中的微观存储机制及其影响因素，本文首先运用分子动力学模拟和巨正则系综蒙特卡罗方法，针对不同类型吸附剂中的甲烷建立了分子动力学模型。这些吸附剂包括石墨烯、有机质（干酪根）、脆性矿物（石英和钠长石）、碳酸盐矿物（方解石）以及黏土矿物（伊利石、高岭石和蒙脱石）。然后，通过分析孔隙中甲烷的分子存储模型和密度分布曲线，对页岩气的存储机制进行了分析和阐释。最后，探讨了孔隙水、有机/无机组成、孔径、孔形状、温度、压力、盐度、有机质类型以及多组分混合气体对页岩气存储的影响。这项工作旨在为页岩气的评价、勘探和开发提供理论和技术支持。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/d2479bf95690/ao4c06869_0013.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/b2d55157c0b0/ao4c06869_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/1c865395ce77/ao4c06869_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/e73b40c101d9/ao4c06869_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/57a77de7601f/ao4c06869_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/9c1d9b9a662b/ao4c06869_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/67132d9a9b19/ao4c06869_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/70656c2d3b08/ao4c06869_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/59cf8506021b/ao4c06869_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/c300f763d1a6/ao4c06869_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/5257bde55e31/ao4c06869_0012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/79c6/11603282/d2479bf95690/ao4c06869_0013.jpg

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本文引用的文献

1
Prediction of Adsorption and Diffusion of Shale Gas in Composite Pores Consisting of Kaolinite and Kerogen using Molecular Simulation.基于分子模拟的页岩气在高岭石与干酪根复合孔隙中吸附与扩散的预测
J Phys Chem C Nanomater Interfaces. 2023 May 16;127(20):9452-9462. doi: 10.1021/acs.jpcc.3c00499. eCollection 2023 May 25.
2
Competitive adsorption phenomenon in shale gas displacement processes.页岩气驱替过程中的竞争吸附现象
RSC Adv. 2019 Aug 13;9(44):25326-25335. doi: 10.1039/c9ra04963k.
3
Characteristics of three organic matter pore types in the Wufeng-Longmaxi Shale of the Sichuan Basin, Southwest China.
中国西南四川盆地五峰—龙马溪页岩中三种有机matter 孔类型的特征。
Sci Rep. 2018 May 3;8(1):7014. doi: 10.1038/s41598-018-25104-5.
4
Superior Selective CO Adsorption of CN Pores: GCMC and DFT Simulations.CN 孔中超优 CO 选择吸附：GCMC 和 DFT 模拟。
ACS Appl Mater Interfaces. 2017 Sep 13;9(36):31161-31169. doi: 10.1021/acsami.7b09648. Epub 2017 Aug 29.