CIESC Journal ›› 2016, Vol. 67 ›› Issue (4): 1416-1423.DOI: 10.11949/j.issn.0438-1157.20151092

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Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate

SHAN Chenxu1, CAO Xulong2, ZHU Yangwen2, LIU Kun1, QU Guangmiao1, LÜ Pengfei1, XUE Chunlong1, DING Wei1   

  1. 1. College of Chemistry and Chemical Engineering, Northeast Petroleum University, Daqing 163318, Heilongjiang, China;
    2. Gelogical Scientific Research Institute, Shengli Oilfield Branch Company, Dongying 257015, Shandong, China
  • Received:2015-07-08 Revised:2015-08-22 Online:2016-04-05 Published:2016-04-05

辛基酚聚氧乙烯醚磺酸盐界面行为的分子动力学模拟

单晨旭1, 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   

  1. 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
  • 通讯作者: 丁伟
  • 基金资助:

    十二五国家重大专项(2011ZX05011-004)。

Abstract:

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 mN·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 mN·m-1 to 17.43 mN·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 mN·m-1 increase of the interface tension. Therefore, OPES had good salt tolerance and could tolerate higher Na+ concentration than Ca2+.

Key words: octylphenol polyoxyethylene ether sulfonate, molecular dynamics simulation, interfacial tension, heat resistance, salt tolerance

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 mN·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 mN·m-1下降到17.43 mN·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 mN·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Ca2+的耐盐性。

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

CLC Number: