Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate

doi:10.11949/j.issn.0438-1157.20151092

Abstract

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:

O641

SHAN Chenxu, CAO Xulong, ZHU Yangwen, LIU Kun, QU Guangmiao, LÜ Pengfei, XUE Chunlong, DING Wei. Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate[J]. CIESC Journal, 2016, 67(4): 1416-1423.

单晨旭, 曹绪龙, 祝仰文, 刘坤, 曲广淼, 吕鹏飞, 薛春龙, 丁伟. 辛基酚聚氧乙烯醚磺酸盐界面行为的分子动力学模拟[J]. 化工学报, 2016, 67(4): 1416-1423.

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