Programa de Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas 152, Col San Bartolo Atepehuacan, CP 07730 Mexico City, Mexico.
Molecules. 2013 Aug 7;18(8):9441-50. doi: 10.3390/molecules18089441.
The aim of this work was to gain insight into the effect of ethylene oxide (EO) chains on the properties of a series of nonylphenol ethoxylate (NPE) surfactants. We performed a theoretical study of NPE surfactants by means of density functional theory (DFT) and dissipative particle dynamics (DPD). Both approximations were used separately to obtain different properties. Four NPEs were selected for this purpose (EO = 4, 7, 11 and 15 length chains). DFT methods provided some electronic properties that are related to the EO units. One of them is the solvation Gibbs energy, which exhibited a linear trend with EO chain length. DPD calculations allow us to observe the dynamic behavior in water of the NPE surfactants. We propose a coarse-grained model which properly simulates the mesophases of each surfactant. This model can be used in other NPEs applications.
这项工作的目的是深入了解环氧乙烷（EO）链对一系列壬基酚聚氧乙烯（NPE）表面活性剂性质的影响。我们通过密度泛函理论（DFT）和耗散粒子动力学（DPD）对 NPE 表面活性剂进行了理论研究。这两种方法分别用于获得不同的性质。为此选择了四种 NPE（EO=4、7、11 和 15 个长度的链）。DFT 方法提供了一些与 EO 单元相关的电子性质。其中之一是溶剂化吉布斯能量，它与 EO 链长呈线性趋势。DPD 计算允许我们观察 NPE 表面活性剂在水中的动态行为。我们提出了一个粗粒模型，该模型可以很好地模拟每种表面活性剂的中间相。该模型可用于其他 NPE 应用。
