Ferreira Tiago M, Topgaard Daniel, Ollila O H Samuli
Division of Physical Chemistry, Centre for Chemistry and Chemical Engineering, Lund University , Lund, Sweden.
Langmuir. 2014 Jan 21;30(2):461-9. doi: 10.1021/la404684r. Epub 2014 Jan 7.
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.
通过联合原子分子动力学模拟和核磁共振测量，研究了不同温度和摩尔分数下的水性五乙二醇单正十二烷基醚（C12E5）表面活性剂层状相的结构。具体而言，利用模拟模型从分子构象和取向方面解释了实验测得的C-H序参数分布的大小和温度依赖性。我们的模拟表明，聚环氧乙烷表面活性剂双层中通常测得的低序参数是由于在整个层状相区域存在双层孔隙。
