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DC Field | Value | Language |
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dc.contributor.author | Chen, C | - |
dc.contributor.author | Xia, J | - |
dc.contributor.author | Bahai, H | - |
dc.date.accessioned | 2023-10-07T12:14:37Z | - |
dc.date.available | 2023-10-07T12:14:37Z | - |
dc.date.issued | 2023-11-08 | - |
dc.identifier | ORCID iD: Cheng Chen https://orcid.org/0000-0001-7292-9490 | - |
dc.identifier | ORCID iD: Jun Xia https://orcid.org/0000-0002-2547-3483 | - |
dc.identifier | ORCID iD: Hamid Bahai https://orcid.org/0000-0002-3476-9104 | - |
dc.identifier.citation | Chen, C., Xia, J. and Bahai, H. (2023) 'Effect of temperature on interfacial properties of CO2/H2 mixtures contacting with brine and hydrophilic silica by molecular dynamics simulations', Energy and Fuels, 37 (23), pp. 18986 - 18995. doi: 10.1021/acs.energyfuels.3c03164. | en_US |
dc.identifier.issn | 0887-0624 | - |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/27327 | - |
dc.description | Data Availability: The data underpinning this publication can be accessed from the data repository of Brunel University London, Brunelfigshare, here under a CCBY license: https://figshare.com/articles/figure/Energy_and_Fuel/24282280. | en_US |
dc.description.abstract | Copyright © 2023 The Authors. Underground H2 storage (UHS) is a promising technology to achieve large-scale, long-term H2 storage. Using CO2 as a cushion gas to maintain the pressure of the reservoir and withdraw stored H2 in the saline aquifer simultaneously enables the implementation of UHS and underground CO2 storage (UCS). The difference in the molecular properties of CO2 and H2 leads to distinct interfacial behavior when in contact with the brine and rock, thereby affecting the flow patterns and trapping mechanisms of gases in geological formations. Accurate prediction of the interfacial properties of CO2, H2, and the mixtures when interacting with brine and rock is crucial to minimizing the uncertainties in UHS and UCS projects. In this study, molecular dynamics (MD) simulations are performed to predict the interfacial tension, surface excess, bubble evolution, and contact angle of CO2, H2, and the mixtures at 10 MPa and 300–400 K. The MD results show that the interaction of CO2 with H2O and hydrophilic silica is considerably stronger than that of H2. The interfacial tension reduces linearly with the temperature in H2-dominated mixture systems, and the surface adsorption of H2 can diminish in a CO2-dominated system or at high-temperature conditions. The hydrophilic silica is more CO2-wet than H2-wet, and the attached CO2 bubble is more easily disconnected. Ions and the temperature play different roles in the contact angle. | en_US |
dc.description.sponsorship | This work was supported by the Engineering and Physical Sciences Research Council (EPSRC) under Grant EP/T033940/1. The authors are grateful to the high performance computing (HPC) resource of ARCHER2 supported by the EPSRC Access to High Performance Computing under Project e774 and UK Materials and Molecular Modelling Hub for computational resources, which is funded by EPSRC (EP/T022213/1, EP/W032260/1, and EP/P020194/1). | en_US |
dc.format.extent | 18986 - 18995 | - |
dc.format.medium | Print-Electronic | - |
dc.language.iso | en_US | en_US |
dc.publisher | ACS Publications | en_US |
dc.rights | Copyright © 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 (https://creativecommons.org/licenses/by/4.0/). | - |
dc.rights | The Authors | - |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | underground hydrogen storage | en_US |
dc.subject | gas mixture | en_US |
dc.subject | molecular dynamics | en_US |
dc.subject | interfacial tension | en_US |
dc.subject | surface excess | en_US |
dc.subject | contact angle | en_US |
dc.title | Effect of temperature on interfacial properties of CO2/H2 mixtures contacting with brine and hydrophilic silica by molecular dynamics simulations | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1021/acs.energyfuels.3c03164 | - |
dc.relation.isPartOf | Energy and Fuels | - |
pubs.issue | 37 | - |
pubs.publication-status | Published | - |
pubs.volume | 23 | - |
dc.identifier.eissn | 1520-5029 | - |
Appears in Collections: | Dept of Mechanical and Aerospace Engineering Research Papers Institute of Materials and Manufacturing |
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