Gemini咪唑表面活性剂水溶液中构效关系的拓扑研究  

Topology Study on the Structure-Activity Relationship in Gemini Imidazolium Surfactant Aqueous Solution

作　　者：刘国宇[1] 王兴武[2] 

机构地区：[1]大庆油田工程有限公司,黑龙江大庆163712 [2]中国石油大庆石化分公司,黑龙江大庆163711

出　　处：《石油化工》2014年第7期805-810,共6页Petrochemical Technology

基　　金：国家重点基础研究发展规划项目(2005CB221305);大庆油田采出水水质特性及表征技术研究项目(研水105.1-2012)

摘　　要：采用拓扑系统研究了系列离子液体型Gemini咪唑表面活性剂（ILGIS）水溶液中的构效关系及其水合作用机理.研究结果表明,ILGIS分子疏水烷基尾链与亲水极性基团间可相互影响,且极性基团总电荷与烷基尾链端基电荷受联接基团长度的影响较为显著,两者均随联接基团长度的增加而增大.当水分子数为1-3时,ILGIS分子极性基团与水分子以1：1型氢键形成水合团簇体;当水分子数增至4-5时,ILGIS分子极性基团与水分子以1：2型或2：2型氢键形成环形或笼状水合团簇体.ILGIS烷基尾链端基带有部分电荷,在相互聚集时存在静电排斥力,当ILGIS分子数较少时,其静电排斥力较弱,可忽略;随ILGIS分子数的增多,其静电排斥力逐渐增大,不利于胶束体的形成.The structure-activity relationship and hydration mechanism of ionic liquid Gemini imidazolium surfactant（ILGIS） aqueous solutions were studied using the topology system. The results showed that there was interaction between the hydrophobic alkyl tail chains of the surfactant molecules and the total electric charge of the polar groups, and the both increased remarkably with the increase of the length of linking groups. Under the condition of the water molecule number 1-3, ILGIS and water formed hydrate clusters with the ratio of ILGIS to water 1 ： 1. As the water molecule number increased to 4 or 5, ring and cage hydrate clusters formed with the ratios 1 ： 2 and 2 ： 2. There were electrostatic repulsion among the aggregation of the hydrophobic groups due to the negative charge in the alkyl chain ends. As the surfactant concentration was low, the electrostatic repulsion in the system could be ignored. The influence of the electrostatic repulsion was enhanced with increasing the ILGIS concentration, which was unfavourable to the micellization.

关 键 词：Gemini咪唑表面活性剂 拓扑系统 分子动力学 从头计算方法 水合团簇体 三次采油 

分 类 号：TQ423.3[化学工程]