钙离子对4-(5十六烷基)苯磺酸钠在气／液表面聚集行为的影响  

Effect of Ca^(2+) on the Aggregation Behavior of 4-(5'-16 alkyl) Benzene Sulfonate at the Gas/Liquid Surface

作　　者：孙焕泉[1] 赵涛涛[2] 曹绪龙[1] 苑世领[2] 王其伟[1] 李雪松[1] 徐桂英[2] 

机构地区：[1]中国石化胜利油田分公司,东营257015 [2]山东大学胶体与界面化学教育部重点实验室,济南250100

出　　处：《化学学报》2011年第9期1047-1052,共6页Acta Chimica Sinica

摘　　要：采用全原子分子动力学模拟方法研究了4-(5'-十六烷基)苯磺酸钠(5C16)在气/液表面的聚集行为,并考察了CaCl2对5C16表面聚集行为的影响.模拟结果表明,在气/液表面聚集结构中Ca2+会取代部分Na+与极性头结合,同时5C16分子的两支链会形成差距30°的两个角度分布,而CaCl2存在时,受静电势的影响聚集结构更加紧密,两个角度分布所占比例从1.9∶1变为4.0∶1;均方位移数据表明,极性基团周围存在不同扩散能力的水分子,距离极性基团越远,水分子扩散能力越强.The aggregation structure of surfactant 4-（5-16 alkyl） benzene sulfonate （5C16） at the gas/liquid surface was investigated by molecular dynamics simulation. The simulated results showed that with the ad- dition of CaC12 to the solution, Ca2＋ will replace the position of Na＋ and bind with the polar head at the surface. In the aggregation structure, two types of angles between two alkyl chains of surfactant molecule were found, and the ratio of angles changes from 1.9 ： 1 to 4.0 ： 1 with the addition of CaC12. The mean square displacement data show that there are different types of water around the polar head, and water molecules around the headgroup have weak diffusion.

关 键 词：4-(5十六烷基)苯磺酸钠 气/液表面 分子动力学模拟 钙离子 

分 类 号：O647.1[理学—物理化学]