Imperial College London
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ProfessorKimJelfs

Faculty of Natural Sciences, Department of Chemistry

Professor in Computational Materials Chemistry
 
 
 
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Contact

 

+44 (0)20 7594 3438k.jelfs Website

 
 
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Location

 

207AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Jackson:2019:10.1021/acs.jpcc.9b05953,
author = {Jackson, E and Miklitz, M and Song, Q and Tribello, GA and Jelfs, K},
doi = {10.1021/acs.jpcc.9b05953},
journal = {The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter},
pages = {21011--21021},
title = {Computational evaluation of the diffusion mechanisms for C8 aromatics in porous organic cages},
url = {http://dx.doi.org/10.1021/acs.jpcc.9b05953},
volume = {123},
year = {2019}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The development of adsorption and membrane-based separation technologies toward more energy and cost-efficient processes is a significant engineering problem facing the world today. An example of a process in need of improvement is the separation of C8 aromatics to recover para-xylene, which is the precursor to the widely used monomer terephthalic acid. Molecular simulations were used to investigate whether the separation of C8 aromatics can be carried out by the porous organic cages CC3 and CC13, both of which have been previously used in the fabrication of amorphous thin-film membranes. Metadynamics simulations showed significant differences in the energetic barriers to the diffusion of different C8 aromatics through the porous cages, especially for CC3. These differences imply that meta-xylene and ortho-xylene will take significantly longer to enter or leave the cages. Therefore, it may be possible to use membranes composed of these materials to separate ortho- and meta-xylene from para-xylene by size exclusion. Differences in the C8 aromatics’ diffusion barriers were caused by their different diffusion mechanisms, while the lower selectivity of CC13 was largely down to its more significant pore breathing. These observations will aid the future design of adsorbents and membrane systems with improved separation performance.
AU  - Jackson,E
AU  - Miklitz,M
AU  - Song,Q
AU  - Tribello,GA
AU  - Jelfs,K
DO  - 10.1021/acs.jpcc.9b05953
EP  - 21021
PY  - 2019///
SN  - 1932-7447
SP  - 21011
TI  - Computational evaluation of the diffusion mechanisms for C8 aromatics in porous organic cages
T2  - The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
UR  - http://dx.doi.org/10.1021/acs.jpcc.9b05953
UR  - https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05953
UR  - http://hdl.handle.net/10044/1/74604
VL  - 123
ER  -
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