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{Herdes:2015:10.1016/j.jcis.2014.12.040,
author = {Herdes, C and Santiso, EE and James, C and Eastoe, J and Muller, EA},
doi = {10.1016/j.jcis.2014.12.040},
journal = {Journal of Colloid and Interface Science},
pages = {16--23},
title = {Modelling the interfacial behaviour of dilute light-switching surfactant solutions},
url = {http://dx.doi.org/10.1016/j.jcis.2014.12.040},
volume = {445},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The direct molecular modelling of an aqueous surfactant system at concentrations below the critical micelle concentration (pre-cmc) conditions is unviable in terms of the presently available computational power. Here, we present an alternative that combines experimental information with tractable simulations to interrogate the surface tension changes with composition and the structural behaviour of surfactants at the water–air interface. The methodology is based on the expression of the surface tension as a function of the surfactant surface excess, both in the experiments and in the simulations, allowing direct comparisons to be made. As a proof-of-concept a coarse-grained model of a light switching non-ionic surfactant bearing a photosensitive azobenzene group is considered at the air–water interface at 298 K. Coarse-grained molecular dynamic simulations are detailed based on the use of the SAFT force field with parameters tuned specifically for this purpose. An excellent agreement is obtained between the simulation predictions and experimental observations; furthermore, the molecular model allows the rationalization of the macroscopic behaviour in terms of the different conformations of the cis and trans surfactants at the surface.
AU  - Herdes,C
AU  - Santiso,EE
AU  - James,C
AU  - Eastoe,J
AU  - Muller,EA
DO  - 10.1016/j.jcis.2014.12.040
EP  - 23
PY  - 2015///
SN  - 1095-7103
SP  - 16
TI  - Modelling the interfacial behaviour of dilute light-switching surfactant solutions
T2  - Journal of Colloid and Interface Science
UR  - http://dx.doi.org/10.1016/j.jcis.2014.12.040
UR  - http://hdl.handle.net/10044/1/24059
VL  - 445
ER  -
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