| 摘要: |
| 基于分子动力学，建立了无盐及含盐乳化沥青体系模型，研究了金属阳离子对十二烷基硫酸钠（SDS）阴离子乳化沥青稳定性的影响，并通过对比Ca2+/Mg2+加入前后沥青乳液中相对浓度分布、乳化剂分子倾角和各界面相之间的相互作用能，分析了乳化沥青体系的稳定性.结果表明：相较于无盐乳化沥青体系，Ca2+/Mg2+的加入降低了界面膜的吸附能力，减少了沥青相与水相的结合能，导致乳化沥青体系不稳定；分子模拟的计算结果与试验结论相符，验证了模型的正确性. |
| 关键词: 分子动力学 阳离子 阴离子乳化沥青 稳定性 相互作用能 |
| DOI：10.3969/j.issn.1007-9629.2023.10.012 |
| 分类号:U416 |
| 基金项目:国家自然科学基金资助项目（52278446） |
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| Molecular Simulation of the Effect of Cations on Stability of Emulsified Asphalt |
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YUAN Yan, CHEN Hongyu, WANG Yefei, XU Song, XUE Bin
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School of Civil Engineering， Fuzhou University， Fuzhou 350108， China
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| Abstract: |
| Based on molecular dynamics， the models of emulsified asphalt system without salt and with salt were established， and the effect of metal cations on the stability of sodium dodecyl sulfate （SDS） anionic emulsified asphalt was studied. The effect of Ca2+/Mg2+ on the stability of emulsified asphalt systems was analyzed by the relative concentration distribution， the molecular inclination of the emulsifier and the interaction energy between the facets of the emulsions. The results show that compared with the system without salt， the addition of Ca2+/Mg2+in the salt-containing system would reduce the adsorption capacity of the interfacial film， and the binding energy between the asphalt phase and the aqueous phase， lead to the instability of the emulsified asphalt system. The calculated results of molecular simulation are consistent with the experimental conclusions， verifying the correctness of the model. |
| Key words: molecular dynamic cation anionic emulsified asphalt stability interaction energy |
