Study on the Microscopic Mechanism of Adsorption and Diffusion Behavior of CO<sub>2</sub>  Storage in the Cap Bed

LI Xue; LIU Li; HE Wenhao; ZHANG Runqing; WANG Xiaohui

doi:10.6054/j.jscnun.2024003

Journal of South China Normal University (Natural Science Edition) > 2024 > 56(1): 18-26. > DOI: 10.6054/j.jscnun.2024003

LI Xue, LIU Li, HE Wenhao, ZHANG Runqing, WANG Xiaohui. Study on the Microscopic Mechanism of Adsorption and Diffusion Behavior of CO₂ Storage in the Cap Bed[J]. Journal of South China Normal University (Natural Science Edition), 2024, 56(1): 18-26. DOI: 10.6054/j.jscnun.2024003

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Study on the Microscopic Mechanism of Adsorption and Diffusion Behavior of CO₂ Storage in the Cap Bed

Beijing Key Laboratory of Optical Detection Technology for Oil and Gas/China University of Petroleum-Beijing, Beijing 102249, China

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Received Date: May 29, 2023
Available Online: April 29, 2024

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Abstract

Abstract

To address the critical issues related to carbon dioxide (CO₂) geological sequestration in the context of greenhouse gas mitigation, The adsorption and diffusion behaviors of CO₂ within SiO₂ slits were investigated using molecular simulation techniques, including grand canonical Monte Carlo simulations, molecular dynamics simulations, and density functional theory. The findings reveal that the adsorption of CO₂ intensifies with increasing pressure and decreasing temperature. Additionally, hydrophilic SiO₂ slits exhibit a higher CO₂ adsorption capacity compared to hydrophobic SiO₂ slits. Moreover, as the width of SiO₂ slits increases, both the adsorption and diffusion capabilities of CO₂ gradually enhanced. Furthermore, the adsorption energy, adsorption height, and charge transfer were conducted to elucidate the microscopic mechanisms governing CO₂ adsorption on SiO₂ surfaces with varying wettability. The results provide molecular-level insights into the interaction mechanisms between CO₂ molecules and SiO₂ nano confinement surfaces with different rock properties. The result contributes valuable theoretical guidance for understanding the adsorption mechanisms of CO₂ in caprock formations and its long-term sequestration in geological reservoirs.
- CO₂ adsorption and diffusion,
- temperature and pressure,
- wettability,
- microscopic mechanism

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References (21)

References

[1]	王晓慧, 李雪, 赫文豪, 等. 电荷与应变协同调控g-C₉N₇膜对CO₂吸附和渗透特性的研究[J]. 华南师范大学学报(自然科学版), 2022, 54(2): 18-23. doi: 10.6054/j.jscnun.2022021 WANG X H, LI X, HE W H, et al. Characteristics of CO₂ adsorption and permeability of porous carbon-nitrogen membranes coupling-regulated by charge and strain[J]. Journal of South China Normal University (Natural Science Edition), 2022, 54(2): 18-23. doi: 10.6054/j.jscnun.2022021
[2]	张凯, 陈掌星, 兰海帆, 等. 碳捕集、利用与封存技术的现状及前景[J]. 特种油气藏, 2023, 30(2): 1-12. doi: 10.3969/j.issn.1006-6535.2023.02.001 ZHANG K, CHEN Z X, LAN H F, et al. Status and prospects of carbon capture, utilization and storage technology[J]. Special Oil & Gas Reservoirs, 2023, 30(2): 1-12. doi: 10.3969/j.issn.1006-6535.2023.02.001
[3]	LIU Z, LI X, HE W, et al. Synergistic effect of charge and strain engineering on porous g-C₉N₇ nanosheets for highly controllable CO₂ capture and separation[J]. Separation and Purification Technology, 2022, 282: 120135/1-10.
[4]	LIU Z, ZHAO G, ZHANG X, et al. Superior performance porous carbon nitride nanosheets for helium separation from natural gas: Insights from MD and DFT simulations[J]. Chinese Journal of Chemical Engineering, 2021, 37: 46-53. doi: 10.1016/j.cjche.2021.05.001
[5]	LI X, HE W, LIU Z, et al. Highly selective CO₂/C₂H₂ separation with porous g-C₉N₇ nanosheets by charge and strain engineering[J]. Chemical Engineering Journal, 2022, 435: 134737/1-9.
[6]	YANG G, LI Y, ATRENS A, et al. Reactive transport modeling of long-term CO₂ sequestration mechanisms at the Shenhua CCS demonstration project, China[J]. Journal of Earth Science, 2017, 28: 457-472. doi: 10.1007/s12583-016-0919-6
[7]	谷丽冰, 李治平, 侯秀林. 二氧化碳地质埋存研究进展[J]. 地质科技情报, 2008(4): 80-84. doi: 10.3969/j.issn.1000-7849.2008.04.014 GU Y B, LI Z P, HOU J L. Existing state about geological storage of carbon dioxide[J]. Geological Science and Technology Information, 2008(4): 80-84. doi: 10.3969/j.issn.1000-7849.2008.04.014
[8]	FISCHER S, LIEBSCHER A, WANDREY M, et al. CO₂-brine-rock interaction-first results of long-term exposure experiments at in situ P-T conditions of the Ketzin CO₂ reservoir[J]. Geochemistry, 2010, 70: 155-164. doi: 10.1016/j.chemer.2010.06.001
[9]	KETZER J M, IGLESIAS R, EINLOFT S, et al. Water-rock-CO₂ interactions in saline aquifers aimed for carbon dioxide storage: experimental and numerical modeling studies of the Rio Bonito Formation (Permian), Southern Brazil[J]. Applied Geochemistry, 2009, 24(5): 760-767. doi: 10.1016/j.apgeochem.2009.01.001
[10]	LIU B, QI C, MAI T, et al. Competitive adsorption and diffusion of CH₄/CO₂ binary mixture within shale organic nanochannels[J]. Journal of Natural Gas Science and Engineering, 2018, 53: 329-336. doi: 10.1016/j.jngse.2018.02.034
[11]	CREDOZ A, BILDSTEIN O, JULLIEN M, et al. Experimental and modeling study of geochemical reactivity between clayey caprocks and CO₂ in geological storage conditions[J]. Energy Procedia, 2009, 1(1): 3445-3452. doi: 10.1016/j.egypro.2009.02.135
[12]	AMBROSE R J, HARTMAN R C, DIAZ-CAMPOS M, et al. New pore-scale considerations for shale gas in place calculations[C]//SPE Unconventional Gas Conference. Pittsburgh: SPE, 2010: 167-183.
[13]	TAO L, HUANG J, DASTAN D, et al. New insight into absorption characteristics of CO₂ on the surface of calcite, dolomite, and magnesite[J]. Applied Surface Science, 2021, 540: 148320/1-10.
[14]	BRODKA A, ZERDA T W. Properties of liquid acetone in silica pores: molecular dynamics simulation[J]. The Journal of Chemical Physics, 1996, 104(16): 6319-6326. doi: 10.1063/1.471292
[15]	GUSEV V Y, O'BRIEN J A, SEATON N A. A self-consistent method for characterization of activated carbons using supercritical adsorption and grand canonical Monte Carlo simulations[J]. Langmuir, 1997, 13(10): 2815-2821. doi: 10.1021/la960421n
[16]	AKKERMANS R L, SPENLEY N A, ROBERTSON S H. Monte Carlo methods in materials studio[J]. Molecular Simulation, 2013, 39(14/15): 1153-1164.
[17]	YOU X, HE M, ZHU X, et al. Influence of surfactant for improving dewatering of brown coal: a comparative experimental and MD simulation study[J]. Separation and Purification Technology, 2019, 210: 473-478. doi: 10.1016/j.seppur.2018.08.020
[18]	LIU Z, XUE Q, XING W, et al. Self-assembly of C4H-type hydrogenated graphene[J]. Nanoscale, 2013, 5(22): 11132-11138. doi: 10.1039/c3nr03558a
[19]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868. doi: 10.1103/PhysRevLett.77.3865
[20]	MOHAMED S, BARNETT S A, TOCHER D A, et al. Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening[J]. CrystEngComm, 2008, 10(4): 399-404.
[21]	XU J, YANG C, ZHANG W, et al. Turbulent convective heat transfer of CO₂ in a helical tube at near-critical pressure[J]. International Journal of Heat and Mass Transfer, 2015, 80: 748-758. doi: 10.1016/j.ijheatmasstransfer.2014.09.066