Imperial College London
Alternate

Professor Erich A. Muller

Faculty of Engineering, Department of Chemical Engineering

Professor of Thermodynamics
 
 
 
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Contact

 

+44 (0)20 7594 1569e.muller Website

 
 
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Assistant

 

Mrs Raluca Reynolds +44 (0)20 7594 5557

 
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Location

 

409ACE ExtensionSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Muller:2022,
author = {Muller, E and fayaz-torshizi, M and Xu, W and Marshall, B and Ravikovitch, P},
journal = {Energy and Fuels},
title = {Significant effect of rugosity on transport of hydrocarbon liquids in carbonaceous nanopores},
url = {https://pubs.acs.org/doi/10.1021/acs.energyfuels.2c01651},
volume = {36},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We report the results of modelling the transport of n-octane and n-hexadecane andtheir mixtures through carbonaceous nanopores at high-pressure conditions. Pores aremodelled as smooth slit sheets with perturbations added as ridges and steps and aversion of the Statistical Associating Fluid Theory (SAFT-γ Mie) is used both as equation of state and as a coarse-grained force field to account for fluid-fluid and fluid-solidmolecular interactions. Molecular simulation allowed the description of transport diffusivities in terms of molecular flow, using boundary driven non-equilibrium moleculardynamics (BD-NEMD). Transport diffusivities are also independently calculated using equilibrium and external force non-equilibrium molecular dynamics (EF-NEMD)simulations, after accounting for the adsorption on the pores. We show consistency between the approaches for quantifying transport in terms of permeabilities (Darcy flows)and transport diffusivities. We find that smooth slit carbon pore models, which arecommonly employed in literature as surrogates for kerogen regions in shale, are an inadequate representation of ultra-confined natural pores. For slit pores, the flow patternsare characterized by a fully-mutualized plug-like flow and fast transport. However, byincorporating even a small amount of rugosity (roughness) to the solid walls, the diffusion coefficients decrease dramatically with surface roughness significantly affectingthe characteristic transport and velocity profiles inside the pores. In all cases, it is seenthat there are important cross-correlation effects, influencing the way components ofthe mixture flow together. Calculated self-diffusivities are orders of magnitude smallerthan the observed transport diffusivities for liquid mixtures. This work has a directimpact on the understanding and modelling of unconventional hydrocarbon recoveryand flow in organic shale rocks.
AU  - Muller,E
AU  - fayaz-torshizi,M
AU  - Xu,W
AU  - Marshall,B
AU  - Ravikovitch,P
PY  - 2022///
SN  - 0887-0624
TI  - Significant effect of rugosity on transport of hydrocarbon liquids in carbonaceous nanopores
T2  - Energy and Fuels
UR  - https://pubs.acs.org/doi/10.1021/acs.energyfuels.2c01651
UR  - http://hdl.handle.net/10044/1/98521
VL  - 36
ER  -
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