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{alonso:2020:10.3390/molecules25071499,
author = {alonso, G and chaparro, G and cartes, M and Muller, E and Mejia, A},
doi = {10.3390/molecules25071499},
journal = {Molecules},
title = {Probing the interfacial behavior of Type IIIa binary mixtures along the three-phase line employing molecular thermodynamics},
url = {http://dx.doi.org/10.3390/molecules25071499},
volume = {25},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Interfacial properties such as interfacial profiles, surface activity, wetting transitions, and interfacial tensions along the three-phase line are described for a Type IIIa binary mixture. The methodological approach combines the square gradient theory coupled to the statistical associating fluid theory for Mie potentials of variable range, and coarse-grained molecular dynamics simulations using the same underlying potential. The water + n-hexane mixture at three-phase equilibrium is chosen as a benchmark test case. The results show that the use of the same molecular representation for both the theory and the simulations provides a complementary picture of the aforementioned mixture, with an excellent agreement between the molecular models and the available experimental data. Interfacial tension calculations are extended to temperatures where experimental data are not available. From these extrapolations, it is possible to infer a first order wetting transition at 347.2 K, where hexane starts to completely wet the water/vapor interface. Similarly, the upper critical end point is estimated at 486.3 K. Both results show a very good agreement to the available experimental information. The concentration profiles confirm the wetting behavior of n-hexane along with a strong positive surface activity that increases with temperature, contrasting the weak positive surface activity of water that decreases with temperature.
AU  - alonso,G
AU  - chaparro,G
AU  - cartes,M
AU  - Muller,E
AU  - Mejia,A
DO  - 10.3390/molecules25071499
PY  - 2020///
SN  - 1420-3049
TI  - Probing the interfacial behavior of Type IIIa binary mixtures along the three-phase line employing molecular thermodynamics
T2  - Molecules
UR  - http://dx.doi.org/10.3390/molecules25071499
UR  - http://hdl.handle.net/10044/1/78958
VL  - 25
ER  -
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