辛基酚聚氧乙烯醚磺酸盐界面行为的分子动力学模拟  

Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate

作　　者：单晨旭 曹绪龙[2] 祝仰文[2] 刘坤[1] 曲广淼[1] 吕鹏飞[1] 薛春龙[1] 丁伟[1] 

机构地区：[1]东北石油大学化学化工学院,黑龙江大庆163318 [2]中国石化胜利油田分公司地质科学研究院,山东东营257015

出　　处：《化工学报》2016年第4期1416-1423,共8页CIESC Journal

基　　金：十二五国家重大专项(2011ZX05011-004)

摘　　要：采用分子动力学模拟(MD)的方法在分子层面上考察辛基酚聚氧乙烯醚磺酸盐(OPES)在油-水界面的界面行为。模拟结果表明:辛基酚聚氧乙烯醚磺酸盐可以大幅降低油-水界面的界面张力,在OPES浓度达到饱和浓度时,系统界面张力仅为3.85 m N·m^(-1);OPES中磺酸基是主要亲水基团,具有良好的亲水性;温度在318~373 K时,界面张力由24.63 m N·m^(-1)下降到17.43 m N·m^(-1),这说明OPES具有良好的抗高温性能;当Na^+浓度在1%~5%的环境下OPES性质稳定,界面张力仅有4.47 m N·m^(-1)的小幅增加,因此OPES具有良好的耐盐性,并且其对Na^+的耐盐性能好于对Ca^(2+)的耐盐性。Behaviors of octylphenol polyoxyethylene ether sulfonate（OPES） molecules on the oil-water interface were studied through molecular dynamics simulation（MD）. The results showed that OPES could weaken tension of the oil-water interface significantly. The interface tension was only 3.85 m N·m^-1 at OPES saturation. The sulfonic group in OPES was the main hydrophilic group and had good hydrophilcity. The interface tension declined from 24.63 m N·m^-1 to 17.43 m N·m^-1 when temperature increased from 318 K to 373 K, indicating the good high temperature resistance of OPES. OPES maintained the stable properties within 1% — 5% Na^＋concentration with only 4.47 m N·m^-1 increase of the interface tension. Therefore, OPES had good salt tolerance and could tolerate higher Na^＋ concentration than Ca^2＋.

关 键 词：辛基酚聚氧乙烯醚磺酸盐 分子动力学模拟 界面张力 抗温 抗盐 

分 类 号：O641[理学—物理化学]