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山东大学学报（理学版） ›› 2016, Vol. 51 ›› Issue (7): 126-130.doi: 10.6040/j.issn.1671-9352.0.2016.188

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分子模拟研究醇醚类表面活性剂耐盐机理

马莹,张恒,苑世领*   

  1. 山东大学化学与化工学院, 山东 济南 250100
  • 收稿日期:2016-04-28 出版日期:2016-07-20 发布日期:2016-07-27
  • 通讯作者: 苑世领(1970— ),男,博士,教授,研究方向为理论与计算化学. E-mail: shilingyuan@sdu.edu.cn E-mail:maying@sdu.edu.cn
  • 作者简介:马莹(1980— ),女,博士,工程师,研究方向为理论与计算化学. E-mail:maying@sdu.edu.cn
  • 基金资助:
    国家自然科学基金资助项目(21573130)

Salt-tolerant mechanism of alcohol ether carboxylate investigated by molecular dynamics simulation

  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong, China
  • Received:2016-04-28 Online:2016-07-20 Published:2016-07-27

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摘要： 采用分子动力学模拟方法研究十二烷基羧酸钠(sodium dichloroisocyanurate, SDC)与十二烷基醇聚氧乙烯醚羧酸盐(dodecyl alcohol polyoxyethylene ether carboxylate, C12E3C)在水溶液和盐溶液中的聚集行为,并分析其与钠离子、钙离子之间的相互作用,从分子水平上解释两种表面活性剂的耐盐机理。结果表明在盐溶液中,钙离子与两种表面活性剂形成盐桥结构,降低了表面活性剂的静电作用,使得胶束结合更为紧密;钙离子进入表面活性剂的极性头,改变极性头周围的水化结构。通过分析极性头与离子之间的均力势,发现阳离子与C12E3C结合所需跨越的能垒高于SDC,在宏观上表现出醇醚羧酸类表面活性剂的耐盐性要高于烷基类羧酸盐。

关键词: 烷基类羧酸盐, 醇醚类羧酸盐, 分子动力学模拟

Abstract: The aggregation behavior in solution of the surfactants, sodium dichloroisocyanurate(SDC)and dodecyl alcohol polyoxyethylene ether carboxylate(C12E3C)were investigated by unit-atoms molecular dynamic simulation. Interactions between the surfactants and Na+, Ca2+ were analyzed, and the salt-tolerant mechanism of srufacants on molecular level were explained. Salt-bridging structure, which reduced the electrostatic interaction of the surfactant micelles, thus led to the closer combination of the micelle, between Ca2+ and nearest neighbor headgroup pair in salt solution was observed. Ca2+ changed the structure of hydration layers around the headgroup of surfactant. The potential of mean force(PMF)showed that the energy barriers between the headgroup and Ca2+ and Na+ in the C12E3C system were higher than those in the SDC system, which indicated that SDC binds the ions more easily than C12E3C, and the ions have strong influences on SDC system.

Key words: alkyl carboxylic acid salt, molecular dynamic simulation, alcohol ether carboxylate

中图分类号: 

  • O641.3
[1] 彭朴.采油用表面活性剂[M]. 1版. 北京:化学工业出版社, 2003:1-322.
[2] 赵福麟.采油用剂[M]. 1版. 东营:石油大学出版社, 1997:1-360.
[3] 常致成. 新型多功能绿色表面活性剂-烷基醚羧酸盐合成性能及应用[J]. 北京日化, 2001, 3:1-4. CHANG Zhicheng. A new type of multi-functional green surfactant-alkyl ether carboxylate synthetic properties and applications[J]. Beijing Daily Chemical, 2001, 3:1-4.
[4] 徐长卿, 王军, 李运玲. 脂肪醇醚羧酸盐表面活性剂的合成性能和应用[J]. 日用化学工业, 1993, 21(2):22-24. XU Changqing, WANG Jun, LI Yunling. The synthesis of fatty alcohol ether carboxylate surfactant performance and application[J]. China Surfactane Detergent & Cosmetics, 1993, 21(2):22-24.
[5] 杨秀全,徐长卿,黄海. 一类新型多功能性表面活性剂-烷基醚羧酸及其盐[J]. 日用化学工业, 1998, 1(8):26-30. YANG Xiuquan, XU Changqing, HUANG Hai. A new type versatility surfactant-alkyl ether carboxylic acid and its salt[J]. China Surfactane Detergent & Cosmetics, 1998, 1(8):26-30.
[6] BALZER D. Process for extracting extensively emulsion-free oil from a subterranean reservoir [P]. U.S. Patent No. 4542790. 1985.
[7] BORCHARDT J K. A novel surfactant for oilfield applications. International symposium on oilfield chemistry[C]. Society of Petroleum Engineers, 1997.
[8] BORCHARDT J K, MILLER J D, AZEVEDO M A D. Office paper deinking [J]. Current Opinion in Colloid & Interface Science, 1998, 3(4):360-367.
[9] BROOKS A. Cleansing compositions containing alkyl ethoxycarboxylate surfactants[P]. U. S. Patent No. 9711403. 1998.
[10] MAN V. Alkaline cleaner based on alcohol ethoxy carboxylates [P]. U.S. Patent No. 6274541. 2001
[11] RANEY K H, SCHMIDT W W. Enhanced oil recovery systems and consumer products containing secondary alcohol derivatives [P]. WO2008079855. 2008.
[12] MISSELYN-BAUDUIN A M, THIBAUT A, GRANDJEAN J, et al. Mixed micelles of anionic-nonionic and anionic-zwitterionic surfactants analyzed by pulsed field gradient NMR [J]. Langmuir, 2000, 16(10):4430-4435.
[13] GOLOUB T P, PUGH R J, ZHMUD B V. Micellar interactions in nonionic/ionic mixed surfactant systems [J]. Journal of Colloid and Interface Science, 2000, 229(1):72-81.
[14] GRIFFITHS P C, ROE J A, JENKINS R L, et al. Micellization of sodium dodecyl sulfate with a series of nonionic n-alkyl malono-bis-N-methylglucamides in the presence and absence of gelatin [J]. Langmuir, 2000, 16(26):9983-9990.
[15] FORGACS E, CSERHATI T, DEYL Z, et al. Mixtures of nonionic and anionic surfactants:interactions with low-molecular-mass homopeptides [J]. Journal of Chromatography A, 2001, 917(1):287-295.
[16] PEGIADOU S, ELEFTHERIADIS I. Mixed micelles of sodium dodecylsulphate and ethoxylated nonylphenols with different ethoxylation number [J]. Tenside Surfactants Detergents, 2001, 38(4):234-237.
[17] BALES B L, RADHA R, GRIFFITHS P C. Characterization of mixed micelles of SDS and a sugar-based nonionic surfactant as a variable reaction medium[J]. The Journal of Physical Chemistry B, 2001, 105(31):7465-7473.
[18] ZHOU Wenjun, ZHU Lizhong. Solubilization of pyrene by anionic-nonionic mixed surfactants [J]. Journal of Hazardous Materials, 2004, 109(1):213-220.
[19] CHEN Zhongxiu, DENG Shaoping, LI Xiaokui. Micellization and synergistic interaction of binary surfactant mixtures based on sodium nonylphenol polyoxyethylene ether sulfate [J]. Journal of Colloid and Interface Science, 2008, 318(2):389-396.
[20] ZHOU Q, ROSEN M J. Molecular interactions of surfactants in mixed monolayers at the air/aqueous solution interface and in mixed micelles in aqueous media:the regular solution approach [J]. Langmuir, 2003, 19(11):4555-4562.
[21] 祝仰文, 张磊, 王晓春, 等. 十二烷基醇聚氧乙烯醚羧酸钠及其复配体系的泡沫性能[J]. 日用化学工业, 2010, 40(6):393-397. ZHU Yangwen, ZHANG Lei, WANG Xiaochun, et al. Sodium lauryl alcohol polyoxyethylene ether carboxylic acid and its foam performance of the combined systems [J]. China Surfactane Detergent & Cosmetics, 2010, 40(6):393-397.
[22] 王晓春, 吴江勇, 黄凤兴, 等. 烷基醇醚羧酸钠体系的表面活性和泡沫性能 [J]. 精细石油化工, 2010(2):49-53. WANG Xiaochun, WU Jiangyong, HUANG Fengxing, et al. The surface activity of sodium alkyl alcohol ether carboxylic acid system and foam properties [J]. Speciality Petrochemicals, 2010(2):49-53.
[23] LIU Ziyu, ZHANG Lei, CAO Xulong, et al. Effect of electrolytes on interfacial tensions of alkyl ether carboxylate solutions [J]. Energy & Fuels, 2013, 27(6):3122-3129.
[24] SPOEL D V, van BUUREN A R, APOL E, et al. Gromacs user manual, version 4.0.Groningen:Gromacs, 2009. http://www. gromacs.org
[25] LINDAHL E, HESS B, van der SPOEL D. GROMACS3.0:a Package for molecular simulation and trajectory analysis[J]. J Mol Model, 2001, 71:306-317.
[26] BERENDSEN H J C, GRIGER J R, STRAATSMA T P. The missing term in effective Pair Potentials[J]. J Phys Chem, 1987, 91(1):6269-6271.
[27] HUMPHREY W, DALKE A, SCHULTEN K. VMD: vusual molecular dynamics[J]. J Mol Graphics, 1996, 14(26):33-38.
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