Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate

SHAN Chenxu; CAO Xulong; ZHU Yangwen; LIU Kun; QU Guangmiao; LÜ Pengfei; XUE Chunlong; DING Wei

doi:10.11949/j.issn.0438-1157.20151092

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Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate

更新时间：2025-12-10

- Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate
- CIESC Journal Issue 4, Pages: 1416-1423(2016)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20151092
  CLC： 641
- Online First：05 April 2016，
  
  Published：05 April 2016
- 稿件说明：
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SHAN Chenxu, CAO Xulong, ZHU Yangwen, et al. Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate[J]. CIESC Journal, 2016, (4): 1416-1423.
DOI：

SHAN Chenxu, CAO Xulong, ZHU Yangwen, et al. Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene ether sulfonate[J]. CIESC Journal, 2016, (4): 1416-1423. DOI： 10.11949/j.issn.0438-1157.20151092.

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。

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+.

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