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Effect of surface roughness and morphology on the adsorption and transport of CH4/CO2 mixtures in nanoporous carbons
File(s)
Weilun_revised_SI.pdf (548.2 KB)
Supporting information
Author(s)
Xu, Weilun
Fayaz-Torshizi, Maziar
Muller, Erich
Type
Journal Article
Abstract
We report here molecular simulations of the adsorption and transport behaviour of CH4/CO2 mixtures in two types of non-ideal carbon nanopores. One model decorates an otherwise slit pore with surface imperfections which disrupt the smooth walls; a second model considers a disordered media, formed of randomly arranged coronene flakes, resulting in significant tortuosity. Boundary-Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) and External Force Non-Equilibrium Molecular Dynamics (EF-NEMD) are used to study adsorption and transport properties in both types of pores with varying degrees of rugosity and tortuosity. Intermolecular interactions and bulk fluid properties are described by the statistical associating fluid theory (SAFT) coarse-grained Mie potential and equation of state respectively. Strong CO2 adsorption and fast CH4 transport are observed in smooth slit pores. Small instances of surface rugosity change the dynamics significantly, reducing the transport diffusivity by over an order of magnitude. The fast plug-like flow reported in slit pores dissipates with increasing rugosity, indicating a fundamental change in the flow pattern. Furthermore, rugose pores exhibit a lower capacity for CO2 adsorption, suggesting the performance of CO2 -enhanced oil recovery may be overestimated by the smooth pore models. A pore characteristic factor is shown to be appropriate to correlate the transport diffusivities in nano-pores.
Date Issued
2024-01-01
Date Acceptance
2023-12-13
Citation
Journal of Co2 Utilization, 2024, 79
URI
DOI
ISSN
2212-9820
Publisher
Elsevier
Journal / Book Title
Journal of Co2 Utilization
Volume
79
Copyright Statement
© 2023 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
License URL
Publication Status
Published
Article Number
ARTN 102649
Date Publish Online
2023-12-26