Zheng Fengxian, Zhang Xianren, Wang Wenchuan, Dong Wei
Division of Molecular and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China.
Langmuir. 2006 Dec 19;22(26):11214-23. doi: 10.1021/la0622424.
In this work, we first show that there are only five independent interchange parameters in the surfactant-solvent-interface system in Larson's model, and then adsorption and morphology transition of surfactants on hydrophobic surfaces are studied by extensive lattice Monte Carlo simulations. In our simulations, we found that there exist six adsorbed morphologies: (1) premature admicelle, (2) hemisphere, (3) hemisphere-hemicylinder mixture, (4) wormlike hemicylinder, (5) perforated monolayer, and (6) monolayer. The surface morphologies and the amount of adsorption on hydrophobic surfaces are found to be affected obviously by two interchange parameters. One is the attractive interaction between tail groups and surface (chiTS), and the other is the solubility of head groups in bulk (chiHW). Phase diagrams in chiHW versus chiTS planes for surfactants with different hydrophobicities (chiTW) and for surfactants with different molecular structures are determined in this work, from which the transitions of surface morphologies and adsorption behaviors are discussed.
在这项工作中,我们首先表明,在拉森模型的表面活性剂 - 溶剂 - 界面系统中,仅有五个独立的交换参数,然后通过广泛的晶格蒙特卡罗模拟研究了表面活性剂在疏水表面上的吸附和形态转变。在我们的模拟中,我们发现存在六种吸附形态:(1)过早的预胶束,(2)半球形,(3)半球 - 半圆柱混合物,(4)蠕虫状半圆柱,(5)穿孔单层,以及(6)单层。发现疏水表面上的表面形态和吸附量明显受到两个交换参数的影响。一个是尾基与表面之间的吸引相互作用(χTS),另一个是头基在本体中的溶解度(χHW)。在这项工作中确定了具有不同疏水性(χTW)的表面活性剂以及具有不同分子结构的表面活性剂在χHW与χTS平面上的相图,据此讨论了表面形态和吸附行为的转变。