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离子乳化剂对乳化沥青稳定性影响的分子模拟
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Molecular Simulation on Effect of Ionic Emulsifiers on Stability of Emulsified Asphalt
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    摘要:

    为探究不同离子乳化剂对乳化沥青稳定性产生的不同影响,基于分子动力学模拟,利用Materials Studio软件构建“沥青-乳化剂-水-乳化剂-沥青”双层模型结构,模拟含不同离子乳化剂分子的乳化沥青体系,对比研究阴(SDS)/阳(CTAC)离子乳化剂对乳化沥青稳定性的影响. 对比加入不同乳化剂分子后,沥青乳液的相对浓度分布、界面膜厚度、界面形成能以及静电势(ESP)的变化,分析乳化沥青的稳定性. 结果表明,相较于加入CTAC乳化剂的沥青乳液,SDS乳化剂更能增大沥青与水之间界面层的厚度,减小两相的界面张力,提高乳化沥青的稳定性;从静电势角度分析,相较于CTAC乳化剂,SDS乳化剂分子烷烃链的静电势极大值更大,更易与静电势为负值的原子相结合. 因此,加入SDS乳化剂的乳化沥青,其整体稳定性能要优于加入CTAC乳化剂的乳化沥青.

    Abstract:

    To investigate the different effects of different ionic emulsifiers on the stability of emulsified asphalt, based on molecular dynamics simulation, the double-layer model structure of “asphalt-emulsifier-water-emulsifier-asphalt” was constructed by using Materials Studio software, and emulsified asphalt systems containing different ionic emulsifier molecules were simulated to compare the effect of anionic (SDS)/cationic (CTAC) emulsifiers on the stability of emulsified asphalt. The changes in the relative concentration distribution, interfacial film thickness, interfacial formation energy, and electrostatic potential (ESP) of the asphalt emulsions were compared with the addition of different emulsifier molecules in order to analyze the stability of the emulsified asphalt. The results show that the SDS emulsifier increases the thickness of the interfacial layer between asphalt and water, reduces the interfacial tension between the two phases, and improves the stability of the emulsified asphalt, compared with the CTAC emulsifier. From the perspective of electrostatic potential analysis, compared with CTAC emulsifier, SDS emulsifier molecule has a larger maximum electrostatic potential of the alkane chain, and it is more likely to bond with atoms with negative electrostatic potential. Therefore, the overall stability of emulsified asphalt with an SDS emulsifier is better than that of emulsified asphalt with a CTAC emulsifier.

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袁燕 ?,陈宏宇 ,王叶飞 ,徐松 ,薛斌 .离子乳化剂对乳化沥青稳定性影响的分子模拟[J].湖南大学学报:自然科学版,2024,(3):51~58

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  • 在线发布日期: 2024-04-02
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