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{Frentrup:2015:10.3390/membranes5010099,
author = {Frentrup, H and Hart, KE and Colina, CM and Müller, EA},
doi = {10.3390/membranes5010099},
journal = {Membranes},
pages = {99--119},
title = {In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.},
url = {http://dx.doi.org/10.3390/membranes5010099},
volume = {5},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We study the permeation dynamics of helium and carbon dioxide through an atomistically detailed model of a polymer of intrinsic microporosity, PIM-1, via non-equilibrium molecular dynamics (NEMD) simulations. This work presents the first explicit molecular modeling of gas permeation through a high free-volume polymer sample, and it demonstrates how permeability and solubility can be obtained coherently from a single simulation. Solubilities in particular can be obtained to a very high degree of confidence and within experimental inaccuracies. Furthermore, the simulations make it possible to obtain very specific information on the diffusion dynamics of penetrant molecules and yield detailed maps of gas occupancy, which are akin to a digital tomographic scan of the polymer network. In addition to determining permeability and solubility directly from NEMD simulations, the results shed light on the permeation mechanism of the penetrant gases, suggesting that the relative openness of the microporous topology promotes the anomalous diffusion of penetrant gases, which entails a deviation from the pore hopping mechanism usually observed in gas diffusion in polymers.
AU  - Frentrup,H
AU  - Hart,KE
AU  - Colina,CM
AU  - Müller,EA
DO  - 10.3390/membranes5010099
EP  - 119
PY  - 2015///
SN  - 2077-0375
SP  - 99
TI  - In Silico Determination of Gas Permeabilities by Non-Equilibrium Molecular Dynamics: CO2 and He through PIM-1.
T2  - Membranes
UR  - http://dx.doi.org/10.3390/membranes5010099
UR  - http://www.ncbi.nlm.nih.gov/pubmed/25764366
UR  - http://hdl.handle.net/10044/1/21607
VL  - 5
ER  -
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