Badmos, SB;
Islam, N;
Shah, U;
Striolo, A;
Cole, DR;
(2020)
Competitive adsorption and reduced mobility: N-octane, CO₂ and H₂S in alumina and graphite pores.
Molecular Physics
, 118
(23)
, Article e1781944. 10.1080/00268976.2020.1781944.
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Abstract
Because gas injection into geological formations is a common technology deployed for enhanced oil recovery (EOR), it is important to understand at the molecular level the relations between competitive adsorption and fluid mobility at the single-pore level. To achieve such an understanding, we report here molecular dynamics simulation results to document structural and dynamical properties of n-octane confined in slit-shaped alumina and graphite pores in the presence of CO₂ and H₂S. The substrates are chosen as proxy models for natural hydrophilic and hydrophobic substrates, respectively. It was found that CO₂ and H₂S could displace n-octane from alumina but not from graphite surfaces. Analysis of the results demonstrates that more attractive n-octane – surface and weaker CO₂/H₂S - surface interactions in graphite compared to alumina are responsible for this observation. Regardless of pore type, the results suggest that adding CO₂ or H₂S suppresses the diffusion of n-octane due to pore crowding. However, the mechanisms responsible for this observation are different, wherein preferential adsorption sites are available on the alumina surface for both CO₂ or H₂S, but not on graphite. To contribute to designing advanced EOR technologies, possible molecular mechanisms are proposed to interpret the results.
Type: | Article |
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Title: | Competitive adsorption and reduced mobility: N-octane, CO₂ and H₂S in alumina and graphite pores |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1080/00268976.2020.1781944 |
Publisher version: | https://doi.org/10.1080/00268976.2020.1781944 |
Language: | English |
Additional information: | Copyright © 2020 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives License (http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited, and is not altered, transformed, or built upon in any way. |
Keywords: | Molecular simulations, adsorption, diffusion, porous materials, energy applications |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10105670 |
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