Interfacial Water Properties in the Presence of Surfactants.

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Interfacial Water Properties in the Presence of Surfactants.

Tummala, NR; Liu, S; Argyris, D; Striolo, A; (2015) Interfacial Water Properties in the Presence of Surfactants. Langmuir , 31 (7) pp. 2051-2250. 10.1021/la504388r. Green open access

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Abstract

Water, because of its fundamental role in biology, geology, and many industrial applications and its anomalous behavior compared to that of simple fluids, continues to fascinate and attract extensive scientific interest. Building on previous studies of water in contact with different surfaces, in this study, we report results obtained from molecular dynamics simulations of water near hydrophilic and hydrophobic interfaces in the presence of nonionic and ionic amphiphilic molecules, hexaethylene glycol monododecyl ether (C12E6) and sodium dodecyl sulfate (SDS). We elucidate how these surfactants affect the packing (i.e., density profiles) and orientation of interfacial water. The results highlight the interplay of both surfactant charges and the substrate charge distribution predominantly with respect to the orientation of water molecules, up to distances longer than those expected based on simulation results on flat solid surfaces. We also quantify the dynamics of interfacial water molecules by computing the residence probability for water in contact with various substrates. We compare our results to those previously obtained for interfacial water on silica and graphite and also with experimental sum-frequency vibrational spectroscopy results at the air-water interface in the presence of surfactants. Our analysis could be useful for a better understanding of interfacial water not only near solid substrates but also near self-assembled/aggregated molecules at a variety of interfaces.

Type:	Article
Title:	Interfacial Water Properties in the Presence of Surfactants.
Open access status:	An open access version is available from UCL Discovery
DOI:	10.1021/la504388r
Publisher version:	http://dx.doi.org/10.1021/la504388r
Language:	English
Additional information:	Reproduced with permission of the Division of the History of Chemistry of the American Chemical Society Tummala, NR; Liu, S; Argyris, D; Striolo, A; (2015) Interfacial Water Properties in the Presence of Surfactants. All ACS authors, when required to do so by their funder, government, or institution, may deposit their peer-reviewed manuscript, accepted for publication but prior to ACS’ copy editing and production, to their funder, institutional, or governmental repository to comply with open access mandates with a 12 month embargo.
UCL classification:	UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI:	https://discovery.ucl.ac.uk/id/eprint/1462196