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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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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  • Physical Chemistry
Original languageEnglish
Pages (from-to)461-469
JournalLangmuir
Volume30
Issue number2
Publication statusPublished - 2014
Publication categoryResearch
Peer-reviewedYes