UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Competitive adsorption and reduced mobility: N-octane, CO₂ and H₂S in alumina and graphite pores

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. Green open access

[thumbnail of Striolo_Competitive adsorption and reduced mobility- N-octane, CO₂ and H₂S in alumina and graphite pores_AAM.pdf]
Preview
Text
Striolo_Competitive adsorption and reduced mobility- N-octane, CO₂ and H₂S in alumina and graphite pores_AAM.pdf - Accepted Version

Download (2MB) | Preview

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
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.ucl.ac.uk/id/eprint/10105670
Downloads since deposit
56Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item