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亲水基团对十二烷基阴离子乳化剂在SiO2表面吸附影响的分子动力学模拟与试验研究

全秀洁 孔令云 王昊敏 张艺昕 罗万力 杨博

全秀洁, 孔令云, 王昊敏, 等. 亲水基团对十二烷基阴离子乳化剂在SiO2表面吸附影响的分子动力学模拟与试验研究[J]. 复合材料学报, 2022, 39(6): 2894-2906. doi: 10.13801/j.cnki.fhclxb.20210803.001
引用本文: 全秀洁, 孔令云, 王昊敏, 等. 亲水基团对十二烷基阴离子乳化剂在SiO2表面吸附影响的分子动力学模拟与试验研究[J]. 复合材料学报, 2022, 39(6): 2894-2906. doi: 10.13801/j.cnki.fhclxb.20210803.001
QUAN Xiujie, KONG Lingyun, WANG Haomin, et al. Molecular dynamics simulation and experimental study on the influence of hydrophilic group on the adsorption of dodecyl anionic emulsifier on SiO2 surface[J]. Acta Materiae Compositae Sinica, 2022, 39(6): 2894-2906. doi: 10.13801/j.cnki.fhclxb.20210803.001
Citation: QUAN Xiujie, KONG Lingyun, WANG Haomin, et al. Molecular dynamics simulation and experimental study on the influence of hydrophilic group on the adsorption of dodecyl anionic emulsifier on SiO2 surface[J]. Acta Materiae Compositae Sinica, 2022, 39(6): 2894-2906. doi: 10.13801/j.cnki.fhclxb.20210803.001

亲水基团对十二烷基阴离子乳化剂在SiO2表面吸附影响的分子动力学模拟与试验研究

doi: 10.13801/j.cnki.fhclxb.20210803.001
基金项目: 国家自然科学基金(51608085)
详细信息
    通讯作者:

    孔令云,博士,博士生导师,研究方向为沥青路面方面的研究与开发 E-mail:43112443@qq.com

  • 中图分类号: U414

Molecular dynamics simulation and experimental study on the influence of hydrophilic group on the adsorption of dodecyl anionic emulsifier on SiO2 surface

  • 摘要: 乳化沥青破乳过程中,乳化剂分子亲水基团吸附于集料表面,亲油基团牵引沥青微滴向集料表面聚集,从而达到破乳。因此,为了探究乳化剂亲水基团对乳化沥青破乳过程的影响,通过分子动力学模拟和电导率试验探究了疏水基团为十二烷基碳链、亲水基团不同的5种阴离子乳化剂在玄武岩主要化学成分(SiO2)表面的吸附情况。模拟结果表明,亲水基团中的K+比Na+更能增强十二烷基阴离子乳化剂与水分子间的范德华相互作用,促进十二烷基阴离子乳化剂在SiO2表面的聚集和吸附;在亲水基团中引入苯基官能团可提高十二烷基阴离子乳化剂与水分子间的范德华相互作用、十二烷基阴离子乳化剂在SiO2表面的吸附能力,苯基官能团的引入率越高,十二烷基阴离子乳化剂与水分子间的范德华相互作用及十二烷基阴离子乳化剂在SiO2表面的吸附能力越强;由于库仑力的作用,5种十二烷基阴离子乳化剂的疏水基团尾端C原子、亲水基团极性头S原子在SiO2表面的扩散行为比十二烷基阴离子乳化剂自身在SiO2表面的扩散行为弱。试验结果表明5种十二烷基阴离子乳化剂在SiO2表面的吸附量随着乳化剂浓度和固/液比的增大而增加;5种阴离子乳化剂在SiO2表面的吸附量大小排序与分子动力学模拟的结果一致,验证了结论的可靠性。

     

  • 图  1  SiO2分子模型和超晶胞模型

    Figure  1.  SiO2 molecular model and supercell model

    图  2  十二烷基阴离子乳化剂分子式及分子模型

    Figure  2.  Model of dodecyl anionic emulsifier molecule and water molecule

    PDS—Potassium dodecyl sulfate; SDS—Sodium dodecyl sulfate; SDSN—Sodium laurylsulfonate; SDBS—Sodium dodecyl benzene sulfonate; SLDED—Sodium lauryl diphenyl ether disulfonate

    图  3  十二烷基阴离子乳化剂层结构模型

    Figure  3.  Layer structural model of dodecyl anionic emulsifier

    图  4  1000 ps过程中PDS的能量与温度变化情况

    Figure  4.  Energy and temperature changes of PDS during 1000 ps

    图  5  S-Ow径向分布函数

    Figure  5.  Radial distribution function of S-Ow

    图  6  0~1000 ps间十二烷基阴离子乳化剂在Z轴的相对浓度分布

    Figure  6.  Relative concentration distribution of anionic emulsifiers on the Z axis between 0 ps and 1000 ps

    图  7  800 ps下十二烷基阴离子乳化剂在SiO2表面及溶液中的分布状况

    Figure  7.  Distribution of dodecyl anionic emulsifier on SiO2 surface and solution at 800 ps

    图  8  十二烷基阴离子乳化剂溶液与SiO2超晶胞间界面能

    Figure  8.  Interfacial energy between emulsifier solution and SiO2 supercell

    图  9  十二烷基阴离子乳化剂在SiO2表面的扩散系数

    Figure  9.  Diffusion coefficients of emulsifier on SiO2 surface

    图  10  5种十二烷基阴离子乳化剂形貌

    Figure  10.  Morphologies of 5 dodecyl anionic emulsifiers

    图  11  不同固/液比下5种十二烷基阴离子乳化剂在SiO2表面的吸附量

    Figure  11.  Adsorption capacity of five anionic emulsifiers on the SiO2 surface under different solid/liquid ratios

    表  1  十二烷基阴离子乳化剂溶液盒子尺寸

    Table  1.   Dodecyl anionic emulsifier solution box size

    Emulsifier solutionNwaterNemulsifierCubic size/nm
    SDBS solution 1543 20 2.99×2.99×6.44
    SDSN solution 1210 20 2.99×2.99×5.05
    SDS solution 1280 20 2.99×2.99×5.34
    PDS solution 1351 20 2.99×2.99×5.64
    SLDED solution 2403 20 2.99×2.99×10.03
    Notes: Nwater—Number of water molecules; Nemulsifier—Number of dodecyl anionic emulsifier molecule.
    下载: 导出CSV

    表  2  乳化剂亲水基团水合层内水分子个数

    Table  2.   Number of water molecules in the hydration layer of hydrophilic group of emulsifier

    Types of anionic emulsifiersPDSSDSSDSNSDBSSLDED
    S-Ow 47.655 25.896 26.009 25.716 46.720
    下载: 导出CSV

    表  3  电导率试验化学试剂相关参数

    Table  3.   Relevant parameters of chemical reagents for conductivity test

    NameAbbreviationContent/%MorphologyOrigin
    Sodium dodecyl benzene sulfonate SDBS 99 Powder solid Hefei BASF Biotechnology CO., LTD.
    Sodium dodecyl sulfate SDS 90 Powder solid Shandong Yousuo Chemical Technology CO., LTD.
    Potassium dodecyl sulfate PDS 94 Granular solid Shandong Yousuo Chemical Technology CO., LTD.
    Sodium laurylsulfonate SDSN 99 Powder solid Hefei BASF Biotechnology CO., LTD.
    Sodium Lauryl Diphenyl Ether Disulfonate SLDED 45 Liquid Shandong Yousuo Chemical Technology CO., LTD.
    Silicon dioxide SiO2 99 Powder solid Tianjin Zhiyuan Chemical Reagent CO., LTD.
    下载: 导出CSV
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  • 收稿日期:  2021-05-17
  • 修回日期:  2021-07-08
  • 录用日期:  2021-07-16
  • 网络出版日期:  2021-08-04
  • 刊出日期:  2022-06-01

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