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

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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; Topgaard, Daniel; Ollila, Samuli.

I: Langmuir, Vol. 30, Nr. 2, 2014, s. 461-469.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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TY - JOUR

T1 - Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studied with (1)h-(13)c solid-state NMR and molecular dynamics simulations.

AU - Ferreira, Tiago

AU - Topgaard, Daniel

AU - Ollila, Samuli

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

U2 - 10.1021/la404684r

DO - 10.1021/la404684r

M3 - Article

VL - 30

SP - 461

EP - 469

JO - Langmuir

JF - Langmuir

SN - 0743-7463

IS - 2

ER -