离子型表面活性剂水溶液表面分子结构的研究- - 实验测定与分子动力学模拟

项目名称： 离子型表面活性剂水溶液表面分子结构的研究- - 实验测定与分子动力学模拟

项目编号： No.21203251

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 王创业

作者单位： 中国石油大学（华东）

项目金额： 24万元

中文摘要： 应用表面电势测定仪和表面张力仪，结合测定表面微观结构的椭圆偏振光谱仪和离子散射谱仪，测定离子型表面活性剂水溶液的宏观表面性质以及微观吸附层内正负离子各自的分布图谱，并利用分子动力学模拟方法计算正、负离子与溶剂分子在吸附层内的分布图象,研究离子型表面活性剂水溶液的表面分子结构。通过分析实验数据和模拟结果，在分子水平上对溶液表面结构进行解析，得到溶液表面的微观结构谱图（正负离子各自的分布图象，表面活性离子与溶剂分子的表面构象与偶极矩的定向分布等），探讨反离子对表面活性剂吸附行为的影响及作用机理，建立更具物理意义、更能准确描述实际情况且应用范围更普遍的吸附理论。本研究的主要亮点在于给出解离的正负离子与溶剂各自的表面分布，使人们能够直接"看到"溶液的表面结构，以解决正负离子在表面层中空间分布不可解析的难点，对发生在液体表面的吸附现象的研究提供实验与理论依据。

中文关键词： 表面活性剂溶液；分子定向排列；反离子；表面结构；表面张力

英文摘要： For the sake of a deep insight into the surface structure of aqueous solutions of ionic surfactants, in the present project we will employ the experimental instruments, which include microscopic methods such as ellipsometer and neutral impact collision scattering spectroscopy (NICISS), to investigate the surface properties and molecular structure of the solution surface, and will utilize the molecular dynamics simulation as another tool to map the ionic distributions within the adsorption layer. After that, combining the results achieved from those experiments and simulations, we can obtain how the counter-ions affect the adsorption behaviours of the surfactant molecules. Furthermore, the mechanism and the causes which lead to those findings can be revealed. Based on those achievements, we intend to build a new theoretical adsorption model, which would be more general and applicable, and thus, can be used to describe the morelecular structure of adsorption layer more clearly and reasonably. This investigation will benefit the research on the phenomena happening at the air/liquid and liquid/liquid interfaces, and of course, will also be useful to the development of new surfactants and relevant techniques within the field of surface science.

英文关键词： Surfactant solution；Molecular orientation；Counter-ion；Surface structure；Surface tension