OPEO表面活性剂在油/水界面的分子动力学模拟

doi:10.13218/j.cnki.csdc.2018.05.001

日用化学工业 ›› 2018, Vol. 48 ›› Issue (5): 243-246.doi: 10.13218/j.cnki.csdc.2018.05.001

• 基础研究 • 下一篇

OPEO表面活性剂在油/水界面的分子动力学模拟

候孟蝶, 李惠萍, 胡子昭, 宋宏伟

新疆大学化学化工学院,新疆乌鲁木齐 830046

收稿日期:2017-11-01 发布日期:2019-03-18
通讯作者: 李惠萍,副教授,硕士生导师,电话:13095020800,E-mail:li_huiping126@126.com。
作者简介:候孟蝶(1992-),男,河南汝州人,硕士研究生,电话:14719862207,E-mail:1505345046@qq.com。

Molecular dynamics simulation of OPEO surfactants at oil-water interface

HOU Meng-die, LI Hui-ping, HU Zi-zhao, SONG Hong-wei

Department of Chemistry,Xinjiang University,Urumqi,Xinjiang 830046,China

Received:2017-11-01 Published:2019-03-18

摘要/Abstract

摘要： 辛基酚聚氧乙烯醚(OPEO)是常用的非离子型表面活性剂,可以显著降低油水体系的界面张力。选择醋酸乙烯酯/水体系,通过改变OPEO中氧乙烯基的数量,采用MS7.0软件中的分子动力学(MD)模拟方法,在常温常压下对油/表面活性剂/水体系的界面生成能、界面厚度等指标进行测定,结果表明,氧乙烯基数量为12时,OPEO的界面生成能较高,降低醋酸乙烯酯/水体系界面张力的能力较好。

关键词: 辛基酚聚氧乙烯醚, 分子模拟, 界面生成能, 界面厚度

Abstract: Polyoxyethylene octylphenol ether (OPEO) is a commonly used nonionic surfactant that can significantly reduce the interfacial tension of oil-water systems.The vinyl acetate/water system was chosen as the oil-water system.Molecular dynamics (MD) simulation methods in MS7.0 software was used.By changing the number of oxyethylene groups in OPEO,the interface formation energy,interface thickness and other parameters for the oil/surfactant/water system were measured at normal temperature and pressure.Results show that when the number of oxyethylene groups is 12,the interface formation energy of OPEO is relatively high,and its ability to reduce the interfacial tension of vinyl acetate/water system is relatively good.

Key words: polyoxyethylene octylphenol ether, molecular simulation, interface formation energy, interface thickness

中图分类号:

TQ423.2

候孟蝶, 李惠萍, 胡子昭, 宋宏伟. OPEO表面活性剂在油/水界面的分子动力学模拟[J]. 日用化学工业, 2018, 48(5): 243-246.

HOU Meng-die, LI Hui-ping, HU Zi-zhao, SONG Hong-wei. Molecular dynamics simulation of OPEO surfactants at oil-water interface[J]. China Surfactant Detergent & Cosmetics, 2018, 48(5): 243-246.

参考文献

[1] Gu Yuxiang.Progress in research work field for detection of alkylphenols and alkylphenol ethoxylates in detergent products and cosmetics [J].China Surfactant Detergent ＆ Cosmetics,2017,47(6):352-356.
[2] Shen Yiding.Polymeric surfactant [M].Beijing:Chemical Industry Press,2002:219.
[3] Li Zhenquan,He Xiujuan,Li Ying,et al.Mesoscopic simulation study on the behavior of salt alkylbenzene sulphonate adsorbed at oil/water interface [J].Acta Chimica Sinica,2007,65(24):2803-2808.
[4] Wardle K E,Henderson D J,Rowley R L.Molecular dynamics simulation of surfactant effects on ion transport through a liquid-liquid interface between partially miscible liquids [J].Fluid Phase Equilibria,2005,233(1):96-102.
[5] Jang S S,Lin S T,Maiti P K,et al.Molecular dynamics study of a surfactant-mediated decane-water interface:effect of molecular architecture of alkyl benzene sulfonate [J].The Journal of Physical Chemistry B,2004,108(32):12130-12140.
[6] Guo Yingyan.Investigation of assembling behavior of surfactant at oil/water interface using mesoscopic simulations [D].Qingdao:Chinese Marine University,2012.
[7] Liu Meitang,Pu Minfeng,Ma Hongwen.Molecular dynamics simulation on adsorbing behavior of anionic Gemini Surfactants at decane/water interface [J].Chemical Journal of Chinese Universities,2012,33(6):1319-1325.
[8] Fuglestad B,Gupta K,Wand A J,et al.Characterization of cetyltirmethylammonium bromide/hexanol reverse micelles by experimentally benchmarked molecular dynamics simulations [J].Langmuir,2016,32(7):1674-1684.
[9] Jiang Rongjun,Luo Jianhui,Bai Ruibing,et al.Molecular dynamics simulation on behavior of common surfactants at the oil/water interface in complex systems [J].Chemical Journal of Chinese Universities,2017,38(10):1804-1812.
[10] Hu Xiaoying,Song Xinwang,Li Quanwei,et al.Molecular simulation study of foam formation ability [J].Acta Chimica Sinica,2009,67(14):1691-1694.
[11] Xiao Jinxin,Zhao Zhenguo.The applied principle of surfactants [M].Beijing:Chemical Industry Press,2003,64-68.
[12] Rivera J L,Mccabe C,Cummings P T.Molecular simulations of liquid-liquid interfacial properties:water-n-alkane and water-methanol-n-alkane systems [J].Physical Review E,2003,67(1):11603.
[13] Wardle K E,Henderson D J,Rowley R L.Molecular dynamics simulation of surfactant effects on ion transport though a liquid-liquid interface between partially miscible liquids [J].Fluid Phase Equilibria,2005,233(1):96-102.
[14] Shi Wei.Molecular dynamics simulation of sulphonate surfactants at oil/water interface [D].Qingdao:China University of Petroleum,2014.
[15] Shan Chenxu,Cao Xulong,Zhu Yangwen,et al.Molecular dynamics simulation for interface behavior of octylphenol polyoxyethylene rther sulfonate [J].Ciesc Journal,2016,64(4):1416-1423.

OPEO表面活性剂在油/水界面的分子动力学模拟

Molecular dynamics simulation of OPEO surfactants at oil-water interface

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