碳酸钠对2,3-二甲基-5-(5'-十六烷基)苯磺酸钠在油水界面聚集行为的影响
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O647; TP391.9

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十二五国家重大专项


Effect of Na2CO3 on The Aggregation Behavior of 2,3-dimethyl-5- (5'-16 alkyl) Benzene Sulfonate at The Oil/Water Interface
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    摘要:

    采用联合原子模型通过分子动力学模拟方法研究了2,3-二甲基-5-(5'-十六烷基)苯磺酸钠(C16-5OXS) 在油水界面聚集行为,并考察了弱碱碳酸钠对C16-5OXS聚集行为的影响。模拟结果表明,C16-5OXS可以在油水界面处形成单分子层结构,随着碳酸钠浓度增加,界面膜厚度不断降低;碳酸钠浓度较低时,并未对C16-5OXS分子的双电层结构产生较大的影响,但当碳酸钠浓度达到1.2%时,C16-5OXS分子极性头基的固定层厚度由0.100nm下降到0.082nm;同时,C16-5OXS分子的亲水基团占有面积也不断减小,表明C16-5OXS分子在油水界面排列的更加紧密;疏水尾链序参数也随着碳酸钠浓度的增加而不断的增加,表明碳酸钠还可以改变疏水尾链在油相中的构象,在微观层次上对弱碱碳酸钠与C16-5OXS分子作用机理进行了描述。

    Abstract:

    The aggregation structure of surfactant 2,3-dimethyl-5- (5'-16 alkyl) benzene sulfonate (C16-5OXS) at the oil/water interface was investigated by union atom molecular dynamics simulation. The effect of weak alkaline Na2CO3 on the aggregation behavior of C16-5OXS molecules was also investigated. The results showed that C16-5OXS can form a monolayer at the oil/water interface. With the increase of the concentrations of Na2CO3, the thickness of the interfacial film is decreasing. At low concentrations of Na2CO3, The thickness of the electric double layer of C16-5OXS has little change. But the thickness of the fixed layer sudden drop from 0.106nm to 0.082nm.when the concentrations of Na2CO3 is 1.2 %, at the same time, hydrophilic area decline constantly. C16-5OXS can form a closed packed monolayer at the oil/water interface. The decline of order parameter of hydrophobic chain atoms showed that the conformation of hydrophobic chain will change with the addition of Na2CO3. Research the mechanism of action between Na2CO3 and C16-5OXS at the molecular level.

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曲广淼,薛春龙,程杰成,韩颖,梁爽,丁伟.碳酸钠对2,3-二甲基-5-(5'-十六烷基)苯磺酸钠在油水界面聚集行为的影响[J].精细化工,2016,33(3):

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  • 收稿日期:2015-12-17
  • 最后修改日期:2016-01-13
  • 录用日期:2016-01-15
  • 在线发布日期: 2016-02-04
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