In a recent contribution, we introduced a new approach for the quantitative prediction of the micellar morphology of aqueous solutions of ionic surfactants based on coarse-grained MARTINI-type simulations followed by reverse-mapped all-atom (AA) molecular dynamics (MD) ones, using as a model system sodium dodecyl sulfate. We make use of the same approach in the present work to study the micellar structure of aqueous solutions of sodium lauryl ether sulfate (SLEnS) with the chemical structure CH₃(CH₂)₁₁(OCH₂CH₂) _n OSO₃Na with a fixed number n of ethoxyl (EO) groups per surfactant molecule (n = 1, 2, 3). These surfactants are used in a wide range of industrial applications, particularly in personal and home care products, but a quick literature survey proves that a systematic study of their microstructure, micellar morphology, and equilibrium transport properties is missing. Our simulations provide predictions for the mean aggregation number of such monodisperse SLEnS solutions which are found to be in very good agreement with experimental data already reported in the literature. They also show that for a given total surfactant concentration, SLEnS molecules with a smaller number n of EO groups form, on average, larger micelles. From the reverse-mapped AA MD simulations we also compute the zero shear rate viscosity of the solution whose value is found to increase as its total concentration in SLEnS molecules increases (for a given n) or as the number n of EO groups in the surfactant increases (for a given concentration).

在最近的一篇文章中，我们引入了一种定量预测离子表面活性剂水溶液胶束形态的新方法，该方法基于粗粒度 MARTINI 型模拟，然后是反向映射的全原子 (AA) 分子动力学 (MD) 模拟，使用十二烷基硫酸钠作为模型系统。我们在目前的工作中使用相同的方法来研究化学结构为 CH ₃ (CH ₂ ) ₁₁ (OCH ₂ CH ₂ ) _n OSO ₃ Na的十二烷基醚硫酸钠 (SLE n S)水溶液的胶束结构每个表面活性剂分子具有固定数量n个乙氧基 (EO) 基团 ( n = 1, 2, 3)。这些表面活性剂用于广泛的工业应用，特别是个人和家庭护理产品，但快速的文献调查证明缺少对其微观结构、胶束形态和平衡传输特性的系统研究。我们的模拟提供了对这种单分散 SLE n S 解决方案的平均聚集数的预测，发现与文献中已经报道的实验数据非常吻合。他们还表明，对于给定的总表面活性剂浓度，具有较小数量n 的SLE n S 分子EO 基团平均形成较大的胶束。从反向映射的 AA MD 模拟我们还计算了溶液的零剪切速率粘度，发现其值随着其在 SLE n S 分子中的总浓度增加（对于给定的n）或随着EO 基团数量n的增加而增加表面活性剂增加（对于给定的浓度）。