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日用化学工业 ›› 2021, Vol. 51 ›› Issue (7): 583-589.doi: 10.3969/j.issn.1001-1803.2021.07.001

• 基础研究 •    下一篇

烷基甜菜碱类两性离子型表面活性剂胶束化行为的分子模拟研究

李勇斌1,王文栋2,陈健1,沈家训1,刘艺1,孙霜青2,*()   

  1. 1.华北石油管理局有限公司 苏里格勘探开发分公司,内蒙古 鄂尔多斯 017300
    2.中国石油大学(华东),山东 青岛 266000
  • 收稿日期:2020-10-14 修回日期:2021-05-28 出版日期:2021-07-22 发布日期:2021-07-23
  • 通讯作者: 孙霜青
  • 基金资助:
    国家自然科学基金(51874331);中石油创新基金(2018D-5007-0213);华北石油管理局有限公司苏里格勘探开发公司项目(HBSY-slg-2019-JS-70)

Molecular simulation study on the micellization behavior of betaine-type zwitterionic surfactants

Li Yongbin1,Wang Wendong2,Chen Jian1,Shen Jiaxun1,Liu Yi1,Sun Shuangqing2,*()   

  1. 1. Sulige Exploration and Development Branch, North China Petroleum Administration Co., Ltd., Ordos, Inner Mongolia 017300, China
    2. China University of Petroleum, Qingdao, Shandong 266000, China
  • Received:2020-10-14 Revised:2021-05-28 Online:2021-07-22 Published:2021-07-23
  • Contact: Shuangqing Sun

摘要:

以两性离子型表面活性剂甜菜碱为研究对象,采用粗粒度分子动力学方法,构建不同结构的烷基甜菜碱模型,考察其联结基团和疏水尾链对溶液体系中自聚体的溶液行为的影响,分析了自聚体胶束的弯曲角分布、相对形状各异性以及径向分布函数等参数,探究了球形、棒状、分支状胶束的形状转变机制。研究结果表明,随着浓度的增加,在联结基团的作用下,两性离子型表面活性剂分子发生弯曲,小胶束交联融合形成棒状—分支状胶束转变;疏水尾链长度增加会导致胶束体积变化从而降低分子间相互作用,小胶束易融合形成球形—棒状胶束的形状转变。文章为相似体系下的理论探索提供了一种创新的思维角度,对两性离子型表面活性剂的研究和应用有一定的指导意义。

关键词: 两性离子型表面活性剂, 烷基甜菜碱, 分子模拟, 胶束化

Abstract:

Betaine-type zwitterionic surfactants were used as the research objects. The technique of coarse-grained molecular dynamics was used to construct alkyl betaine models of different structures, and the effects of linking group and hydrophobic tail on the aggregation in the solution system were investigated. The bending angle distribution, relative shape anisotropy and radial distribution function of aggregates (micelles) were analyzed. The shape transformation mechanism of spherical, rod-shaped and branched micelles was explored. The research results show that, with the increase of concentration, under the action of the linking group, the zwitterionic surfactant molecules bend and the small micelles are cross-linked and fused to form a rod-branched micelle transition; the increase of the chain length of hydrophobic tail will cause the changes in micelle volume thus to reduce the intermolecular interaction, and the small micelles are easy to fuse to form a sphere-to-rod transition. This article provides an innovative thinking angle for theoretical exploration for similar systems, and it has certain guiding significance for the research and application of zwitterionic surfactants.

Key words: zwitterionic surfactant, alkyl betaine, molecular simulation, micellization

中图分类号: 

  • TQ423