腰果酚聚氧乙烯醚磺酸钠在癸烷-水体系的分子动力学模拟

Molecular Dynamics Simulation of Cardanol Polyoxyethylene Ether Sulfonate in Decane-water Interface

吕鹏飞 单晨旭 曲广淼 薛春龙 丁伟

Lü Pengfei，SHAN Chenxu，QU Guangmiao，XUE Chunlong，DINGWei

为揭示阴-非离子表面活性剂在油水界面的聚集行为，为三次采油中驱油用表面活性剂的选择以及有效应用提供理论指导，在癸烷-水体系中采用分子动力学方法模拟研究了腰果酚聚氧乙烯醚磺酸钠（CPES）的浓度、温度、盐浓度和种类对CPES界面活性的影响。研究结果表明，CPES的界面活性良好，饱和状态下的界面张力仅为1.83 mN/m；CPES分子结构中磺酸基的亲水性高于聚氧乙烯基，远大于醚基；CPES的耐温性较好，温度由298 K增至373 K时，界面张力最大值为16.74 mN/m；CPES的抗盐性良好，Ca2+浓度由0.10 增至0.35 mol/L 时，CPES与水之间形成的氢键数目波动不大，界面张力范围为12.605±1.745 mN/m，其抗盐性顺序为Na+＞Ca2+＞Mg2+。CPES具有优良的界面活性以及较强的耐温抗盐性，可望用作驱油用表面活性剂。图10表2 参36

In order to reveal the aggregation behavior of anionic-nonionic surfactant in oil-water interface，and provide theoretical guidance for the selection and application of surfactant in tertiary oil recovery， the interfacial properties of cardanol polyoxyethylene ether sulfonate（CPES）in decane-water system were studied by molecular dynamics simulation in terms of CPES concentration，temperature，salt concentration and types. The results showed that CPES had excellent interfacial activity. The interfacial tension was 1.83 mN/m when CPES was in saturated solution. The sulfonic group was main hydrophilic group of CPES. CPES had excellent temperature resistance. When the temperature ranged from 298 K to 373 K，the maximum interfacial tension was 16.74 mN/m. CPES had fine salt tolerance. When the concentration of Ca2+ increased from 0.10 to 0.35 mol/L，the number of hydrogen bonds between CPES and H2O was almost the same，and the range of interfacial tension was 12.605±1.745 mN/m. Three cations were arranged according to their influence on interfacial property of CPES in following order：Na+ ＞Ca2+＞ Mg2+. CPES had excellent interfacial activity and strong temperature resistance and salt tolerance，which was a good alternative surfactant used in oilfield exploitation.

10.19346./j.cnki.1000-4092.2017.01.026