eprintid: 1462196
rev_number: 57
eprint_status: archive
userid: 608
dir: disk0/01/46/21/96
datestamp: 2015-02-18 19:50:56
lastmod: 2021-10-07 21:56:24
status_changed: 2015-04-24 13:53:20
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Tummala, NR
creators_name: Liu, S
creators_name: Argyris, D
creators_name: Striolo, A
title: Interfacial Water Properties in the Presence of Surfactants.
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F43
note: 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. 

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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.
date: 2015-02-24
official_url: http://dx.doi.org/10.1021/la504388r
vfaculties: VENG
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
article_type_text: JOURNAL ARTICLE
verified: verified_manual
elements_source: PubMed
elements_id: 1012580
doi: 10.1021/la504388r
language_elements: ENG
lyricists_name: Striolo, Alberto
lyricists_id: ASTRI68
full_text_status: public
publication: Langmuir
volume: 31
number: 7
pagerange: 2051-2250
citation:        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 <https://doi.org/10.1021/la504388r>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1462196/1/Tummala_etal_Langmuir_manuscript.pdf
document_url: https://discovery.ucl.ac.uk/id/eprint/1462196/2/Tummala_etal_Langmuir_supplementalmaterial.pdf