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Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studied with (1)h-(13)c solid-state NMR and molecular dynamics simulations.

Ferreira, Tiago LU ; Topgaard, Daniel LU and Ollila, Samuli LU (2014) In Langmuir 30(2). p.461-469
Abstract
The structure of the lamellar phase of aqueous pentaethylene glycol mono-n-dodecyl ether (C12E5) surfactant at various temperatures and molar fractions is studied by using united atom molecular dynamics simulations and nuclear magnetic resonance measurements. Namely, the simulation model is used to interpret the magnitude and temperature dependence of experimental C-H order parameter profiles in terms of the molecular conformation and orientation. Our simulations suggest that the low order parameters that are generally measured in poly(ethylene oxide) surfactant bilayers are due to the presence of bilayer pores throughout the entire lamellar phase region.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
30
issue
2
pages
461 - 469
publisher
The American Chemical Society
external identifiers
  • pmid:24372090
  • wos:000330203900003
  • scopus:84892699337
ISSN
0743-7463
DOI
10.1021/la404684r
language
English
LU publication?
yes
id
b1cc8493-7699-4fbd-af18-30234b45510d (old id 4292493)
date added to LUP
2014-03-06 12:18:05
date last changed
2017-10-22 03:08:35
@article{b1cc8493-7699-4fbd-af18-30234b45510d,
  abstract     = {The structure of the lamellar phase of aqueous pentaethylene glycol mono-n-dodecyl ether (C12E5) surfactant at various temperatures and molar fractions is studied by using united atom molecular dynamics simulations and nuclear magnetic resonance measurements. Namely, the simulation model is used to interpret the magnitude and temperature dependence of experimental C-H order parameter profiles in terms of the molecular conformation and orientation. Our simulations suggest that the low order parameters that are generally measured in poly(ethylene oxide) surfactant bilayers are due to the presence of bilayer pores throughout the entire lamellar phase region.},
  author       = {Ferreira, Tiago and Topgaard, Daniel and Ollila, Samuli},
  issn         = {0743-7463},
  language     = {eng},
  number       = {2},
  pages        = {461--469},
  publisher    = {The American Chemical Society},
  series       = {Langmuir},
  title        = {Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studied with (1)h-(13)c solid-state NMR and molecular dynamics simulations.},
  url          = {http://dx.doi.org/10.1021/la404684r},
  volume       = {30},
  year         = {2014},
}