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{Fayaz-Torshizi:2022:10.1021/acs.jpcb.1c09159,
author = {Fayaz-Torshizi, M and Xu, W and Vella, J and Marshall, B and Ravikovitch, P and Muller, E},
doi = {10.1021/acs.jpcb.1c09159},
journal = {The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter},
pages = {1085--1100},
title = {Use of boundary driven non-equilibrium molecular dynamics for determining transport diffusivities of multicomponent mixtures in nanoporous materials},
url = {http://dx.doi.org/10.1021/acs.jpcb.1c09159},
volume = {126},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The boundary-driven molecular modeling strategy to evaluate mass transport coefficients of fluids in nanoconfined media is revisited and expanded to multicomponent mixtures. The method requires setting up a simulation with bulk fluid reservoirs upstream and downstream of a porous media. A fluid flow is induced by applying an external force at the periodic boundary between the upstream and downstream reservoirs. The relationship between the resulting flow and the density gradient of the adsorbed fluid at the entrance/exit of the porous media provides for a direct path for the calculation of the transport diffusivities. It is shown how the transport diffusivities found this way relate to the collective, Onsager, and self-diffusion coefficients, typically used in other contexts to describe fluid transport in porous media. Examples are provided by calculating the diffusion coefficients of a Lennard-Jones (LJ) fluid and mixtures of differently sized LJ particles in slit pores, a realistic model of methane in carbon-based slit pores, and binary mixtures of methane with hypothetical counterparts having different attractions to the solid. The method is seen to be robust and particularly suited for the study of study of transport of dense fluids and liquids in nanoconfined media.
AU  - Fayaz-Torshizi,M
AU  - Xu,W
AU  - Vella,J
AU  - Marshall,B
AU  - Ravikovitch,P
AU  - Muller,E
DO  - 10.1021/acs.jpcb.1c09159
EP  - 1100
PY  - 2022///
SN  - 1520-5207
SP  - 1085
TI  - Use of boundary driven non-equilibrium molecular dynamics for determining transport diffusivities of multicomponent mixtures in nanoporous materials
T2  - The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
UR  - http://dx.doi.org/10.1021/acs.jpcb.1c09159
UR  - https://pubs.acs.org/doi/10.1021/acs.jpcb.1c09159
UR  - http://hdl.handle.net/10044/1/94354
VL  - 126
ER  -
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