title: Molecular conformation and bilayer pores in a nonionic surfactant lamellar phase studied with 1H-13C solid-state NMR and molecular dynamics simulations.
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.
authors.affiliation: Division of Physical Chemistry, Centre for Chemistry and Chemical Engineering, Lund University , Lund, Sweden.
authors.forename: Tiago M
authors.initials: TM
authors.lastname: Ferreira
authors.forename: Daniel
authors.initials: D
authors.lastname: Topgaard
authors.forename: O H Samuli
authors.initials: OH
authors.lastname: Ollila
mesh_terms: D002247:Carbon Isotopes; D004987:Ethers / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D011092:Polyethylene Glycols / Q000737:chemistry*; D011522:Protons; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D002247:Carbon Isotopes; D004987:Ethers; D008051:Lipid Bilayers; D011522:Protons; D013501:Surface-Active Agents; C077053:pentaethylene glycol monododecyl ether; D011092:Polyethylene Glycols