Review on molecular dynamics simulation for compatibilities of modifiers with asphalt
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摘要: 全面综述了基于分子动力学(MD)模拟的不同类型改性剂与沥青相容性的研究，介绍了MD的基本原理与方法，总结了沥青和改性剂分子模型的建立与环境参数的选取，分析了不同评价指标对相容性结果的影响和MD模拟结果与试验结果的相关性。研究结果表明：MD模拟在研究不同类别改性剂与沥青相容性时，能提供原子水平的理解，在预测性能、探索多种交互作用、优化配比和可视化等方面具有优势，可节省成本和试验时间；对于聚合物类改性剂，主要通过溶解度、扩散系数、均方位移、结合能等指标来评估其与沥青的相容性，对于非聚合物类改性剂，主要通过扩散系数、径向分布函数、结合能等指标进行评价；溶解度对聚合物类改性沥青具有广泛适用性，但非聚合物类改性剂与沥青的热力学性质差异大，评估结果的离散性较大，扩散系数和结合能在评估聚合物类和非聚合物类改性剂与沥青相容性时具有广泛的适用性；由于沥青的化学组成、物理性质、分子之间的相互作用及其在不同条件下的流变行为等多因素的影响，模型参数的准确性需要足够的试验数据来验证，这些因素会影响模拟结果的准确性和可靠性，导致不同模型的适应性和结果具有一定差异；随着计算能力和算法的进步、MD模拟精度和效率的大幅提高，研究者能够更精准地模拟改性沥青在不同温度下的化学结构和动态行为；如果将MD与试验有效结合，实现多尺度研究，有望全面揭示沥青与改性剂相容性的机理，促进材料性能提升与应用领域拓展。Abstract: The research into the compatibilities of different types of modifiers with asphalt based on the molecular dynamics (MD) simulation was comprehensively reviewed, and the basic principles and methods of MD were introduced. The building of molecular models of asphalt and modifiers and the selection of environmental parameters were summarized. The influences of different evaluation indexes on the compatibility results and the correlation between MD simulation and experimental results were analyzed. Research results indicate that in studying the compatibilities of different types of modifiers with asphalt, the MD simulation can provide atom-level understanding and show its advantages in performance prediction, exploration of multiple interactions, optimization of ratios, and visualization to thus save costs and reduce experimental time. For polymer modifiers, their compatibilities with asphalt are mainly evaluated by indicators including the solubility, diffusion coefficient, mean square displacement and binding energy. For non-polymer modifiers, the evaluation is mainly based on the indicators such as the diffusion coefficient, radial distribution function, and binding energy. The solubility is widely applicable to the polymer-modified asphalt, but the thermodynamic properties of non-polymer modifiers and asphalt are greatly different, with a large dispersion in evaluation results. The diffusion coefficient and binding energy show wide applicabilities in evaluating the compatibilities of polymer and non-polymer modifiers with asphalt. Due to the influences of many factors such as the chemical composition, physical properties, interactions between molecules, and rheological behaviors of asphalt under different conditions, accuracies of model parameters should be verified by sufficient experimental data. The accuracy and reliability of simulation results are affected by these factors, resulting in certain differences in adaptabilities and results of different models. With the advances in computing power and algorithms, the MD simulation accuracy and efficiency improve greatly. Thus, researchers can more accurately simulate the chemical structures and dynamic behaviors of modified asphalt at different temperatures. If the MD is combined with experiments effectively to achieve multi-scale research, it is likely to reveal the compatibility mechanism of modifier with asphalt comprehensively, improve material properties, and expand the application fields.
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Key words:
- pavement engineering /
- modified asphalt /
- molecular dynamics simulation /
- compatibility /
- interface
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图 1 沥青质模型和沥青分子模型发展流程
Figure 1. Development processes of asphaltene model and asphalt molecular model
图 3 沥青及其SBS改性体系的模型与相互作用研究
Figure 3. Models and interaction research of asphalt and its SBS modified system
图 4 用于结合能分析的橡胶和橡胶改性沥青结构
Figure 4. Rubber and rubber modified asphalt structures for binding energy analysis
图 6 不同温度下AAA-1沥青组分及纳米SiO2的溶解度与Flory-Huggins参数
Figure 6. Solubility parameters and Flory-Huggins parameters of AAA-1 asphalt components and nano SiO2 different temperatures
图 7 增塑剂与沥青相互作用的分子特性
Figure 7. Molecular properties of interactions between plasticizers and asphalt
图 9 PU改性沥青的模型与特性
Figure 9. Models characteristics and properties of PU modified asphalt
图 10 SBR改性沥青与PR改性沥青的老化特性及电子性质
Figure 10. Aging characteristics and electronic properties of SBRMA and PRMA
表 1 沥青质模型的结构特点
Table 1. Structural characteristics of asphaltene models
沥青质模型 结构层次 优点 缺点 Groenzin模型[59] 考虑了芳香度、杂原子含量、侧链长度等特征 使用核磁共振技术，能够推断沥青质分子中的芳香度、杂原子含量、侧链长度等特征 受核磁共振技术分辨率的限制，对一些微观结构的描述有限 Artok模型[62] 由多个芳香核堆叠而成的片状结构，通过烷基链和杂原子连接形成三维网络 描述沥青质的胶体性质、溶剂效应、热裂解行为等，提供对沥青质分子结构的三维网络模型 对不同来源的沥青，芳香核数量、大小和分布有较大差异 Derek模型[63] 由多种复杂的碳氢化合物组成，包括稠合芳环、烷基侧链等 用于研究形态、聚集、相行为、流变性等 由于复杂的碳氢化合物组成，模型较为复杂，计算准确性较差 Mullins改进模型[67] 在Mullins模型的基础上考虑非芳香部分，如烷基侧链、环烷基 提高了溶解度、流变性和相行为的描述能力 可以更好地描述沥青质的溶解度、流变性和相行为 Martín-Martínez模型[68] 含有较多芳香片结构和杂原子 基于非接触式原子力显微镜成像技术，更好地描述了沥青质分子的形态、聚集、相行为 主要适用于含有较多芳香片结构和杂原子的重质沥青，对其他类型沥青适用性较差 AAA-1模型[70] 考虑了芳香族化合物之间的距离和堆积角以及熔融芳香族环之间的折叠角 树脂类分子和沥青质分子之间的堆积以及聚合物对这种堆积的影响 对沥青的室温黏度的模拟效果较差 Mullins模型[72] 多个苯环并联的结构 描述沥青质的聚集过程，包括动力学、界面现象 对一些微观结构的描述仍有限 Yen模型[71] 6个层次，包括单元片、缔合束、胶束、集合体、簇状物和絮凝体 提供多层次的结构描述，能解释沥青质的物理和化学现象 对一些微观结构特性的描述相对较粗略 
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表 2 聚合物类沥青改性剂相容性评价指标
Table 2. Compatibility evaluation indexes of polymer-based asphalt modifiers
材料 掺量/% 温度/℃ 内聚能密度/(J·m-3) 溶解度/(J·cm-3)1/2 相互作用能/(kJ·mol-1) 扩散系数/(10-8 m2·s-1) 文献 SBS 4.83 100 253.492 15.919 3 970.310 [79] 120 240.534 15.507 4 335.970 140 236.150 15.365 4 755.710 160 231.907 15.258 5 170.450 180 215.321 14.672 5 523.590 SBS 5.00 25 1 186.440 0.069 [87] 老化SBS 1 306.330 0.056 克拉玛依沥青 160 3.821×108 19.540 -2 735.236 [90] 壳牌沥青 3.542×108 18.820 -3 277.681 埃索沥青 3.533×108 18.790 -3 369.994 环西林沥青 3.546×108 18.830 -2 454.904 天然橡胶(Natural Rubber, NR)/丁苯橡胶(Styrene Butadiene Rubber, SBR) 2.370×108 15.530 三聚氰胺-甲醛(Melamine-Formaldehyde, MF)树脂 25 3.367 18.349 -7 078.600 [91] MF树脂/SBS 3.179 17.829 -6 971.600 NR 5.00 180 14.835 130.955 [92] 10.00 356.711 15.00 614.893 20.00 846.862 25.00 253.320 35.00 -36.544 顺式聚丁二烯橡胶(Cis-1, 3-Butadiene Rubber, BR) 5.00 15.491 175.761 10.00 485.507 15.00 789.784 20.00 192.505 25.00 79.483 35.00 -41.995 SBR 5.00 14.963 150.942 10.00 403.220 15.00 702.711 20.00 52.321 25.00 -11.785 35.00 -66.691 废旧橡胶粉(Waste Rubber, WR) 5.00 180 -477.020 [96] 硫化改性橡胶粉(Sulfonated Rubber, SR) -540.240 机械化学活化橡胶粉(Mechanochemical Modified Rubber Powder, MMRP) -498.650 机械化学共改性橡胶粉(Mechanochemical Co-Modified Rubber, MR) -563.930
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表 3 非聚合物类沥青改性剂相容性评价指标
Table 3. Compatibility evaluation indexes of non-polymer asphalt modifiers
材料 掺量/% 温度/℃ 溶解度/(J·cm-3)1/2 扩散系数/(cm2·s-1) 结合能/(kJ·mol-1) 参考文献 邻苯二甲酸二辛酯(Dioctyl Phthalate, DOP) 2.00 140 16.310 642.78 [27] 己二酸二辛酯(Dioctyl Adipate, DOA) 15.650 716.55 乙酰丁酸三丁酯(Acetyl Tributyl Citrate, ATBC) 16.080 511.03 三苯甲酸三辛酯(Trioctyl Trimellitate, TOTM) 16.510 931.52 蜡 1.00 150 5.480 0×10-7 [119] 3.00 1.059 0×10-6 5.00 2.334 0×10-6 10.00 3.889 0×10-6 纳米ZnO/SBS 4.90/3.90 25 5.530 2.256 0×10-5 [120] 5.10/3.90 5.800 2.185 0×10-5 5.20/4.00 5.290 2.084 0×10-5 5.00/4.10 5.640 1.250 4×10-5 纳米ZnO 4.90 3.368 0×10-5 5.10 3.284 0×10-5 5.20 2.931 0×10-5 5.00 2.580 0×10-5 RPE 5.00 25 0.604 9×10－5 [121] 石墨烯/RPE 0.50/5.00 6.484 0×10－6 氯离子除冰剂 3.00 25 1.210 0×10-6 254.01 [122] 65 1.340 0×10-6 297.44 165 1.750 0×10-6 397.68 沥青质分子间(Asphaltene-Asphaltene, AT-AT) 10.00 25 -249.93 [123] 树脂分子间(Resin-Resin, R-R) -110.01 沥青质与胶质分子间(Asphaltene-Resin, AT-R) -59.70 AT-AT-污泥生物油分子(Bio-oil, B) -296.04 R-R-B -614.31 AT-R-B -529.07 抗冻蛋白(Tenebrio Molitor Antifreeze Protein, TmAFP)-沥青质 -47 -280.50 [124] TmAFP-树脂 -288.60 TmAFP-油分 -103.20 木质素 0.00 25 15.400 [125] 10.00 20.00 30.00 聚氨酯(Polyurethane, PU) 5.00 105 5.120 4.400 0×10-3 [126] 120 6.920 3.800 0×10-3 135 5.090 6.100 0×10-3 150 5.380 8.500 0×10-3 165 5.440 9.800 0×10-3 PU 16.70 100 21.891 -2 467.17 [127] 120 21.906 -2 543.12 140 22.085 -2 562.89 160 21.892 -2 573.75 180 21.371 -2 600.28 PU 18.48 100 -5 344.20 [128] 110 -5 313.10 120 -5 286.20 130 -5 183.10 140 -5 215.20 150 -5 116.30 160 -5 155.70 环氧树脂(Epoxy Resin, ER) 20.00 25 11.007 -7 713.99 [129]
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表 4 MD模拟与试验结果的性能对比
Table 4. Property comparison between MD simulation and experimental results
试验评价方法 试验评估结果 MD评估方法 性能相关性分析 Cole-Cole图[84] 沥青和SBS的相互作用和分散程度 相互作用能 相互作用能与Cole-Cole图的对称性负相关，即相互作用能越大，Cole-Cole图越对称(沥青和SBS的相容性越好) 复合黏度测试[84] 黏弹性和温度敏感性 扩散系数 添加SBS后，沥青中除沥青质外，其他组分的扩散系数都降低(SBS形成交联网络，增加了沥青的黏度和抗车辙性能)；与复合黏度测试结果一致(添加SBS后，沥青的复合黏度增大，而温度敏感性降低) FM[84, 87, 98, 106] 相态变化 径向分布函数 添加SBS后，沥青中除沥青质外，其他组分的径向分布函数都出现明显峰值(SBS形成有序的微相结构，增加了沥青的复杂性和稳定性)；添加SBS后，沥青中出现了明亮的圆点状结构(SBS在沥青中形成了球形或圆柱形的微相区域) SBS双相结构 相对掺量 SBS聚合物和轻组分之间的相互作用下降，沥青质和胶质的含量增加；极性组分与轻组分之间的竞争加剧(相对掺量变化) 相态变化 结合能 CWTB改性沥青呈现明显的双相结构，随着发育时间的增加，CWTB相的面积增大，说明CWTB吸收了沥青中的轻质组分；CWTB与沥青中的轻质组分结合强度较高 相态变化 扩散系数 聚乙烯在沥青基质中的分布越均匀，相分离现象越不明显，说明回收聚乙烯与沥青分子之间的相互作用越强，系统越稳定，分子运动越缓慢，扩散系数越小 DSR[87, 106, 116] 复数模量、阻尼因子、车辙因子、恢复率和不可恢复蠕变应力 玻璃化转变温度和溶解度 复数模量、车辙因子、阻尼因子下降，低温柔韧性下降，玻璃化转变温度、溶解度提升 复数模量、阻尼因子和车辙因子 结合能、电荷转移数和扩散系数 复数模量和车辙因子与结合能和电荷转移数正相关，阻尼因子与扩散系数负相关；结合能和电荷转移数越大，说明分子间的相互作用越强，系统越稳定，高温下越不易变形；扩散系数越大，说明分子间的相互作用越弱，系统越不稳定，高温下越易变形 流变性能和抗变形能力 自由体积分数 复数模量和相位角表征沥青在高温下的流变性能和抗变形能力；自由体积分数表征沥青分子间的空隙和活动空间 AFM[87, 89] 相态变化(蜂窝状结构的形成) 相对掺量 蜂窝状结构数量和面积增加；聚合物和轻组分之间的相互作用下降，沥青质和SBS聚合物主要聚集在模型下部(相对掺量变化) 表面形貌和微观结构 径向分布函数和回转半径 基质沥青表面较为平滑，而SBS改性沥青表面较为粗糙；基质沥青呈现出蜂窝状相、蜂窝壳相和基质相，而SBS改性沥青中蜂窝状相的含量增加，且分散均匀；径向分布函数反映不同组分分子之间的距离分布，而Rg反映分子链的尺寸和形状；SBS对沥青分子结构有明显的影响，增加了沥青分子的紧密度和支链的延展性，从而增加了沥青中蜂窝状相的含量 SEM[89] 微观形貌和分散情况 溶解度 SBS改性沥青中SBS以絮状形式分散在沥青中，并没有完全溶解；SBS和沥青的溶解度差值较大，不能达到完全相容的状态 DMA[98] 抗车辙性能 扩散系数 CWTB吸收沥青中的轻质组分，导致沥青中沥青质和树脂的相对含量增加，改性沥青的抗车辙性能显著提高；引入CWTB后沥青各组分的扩散系数降低(CWTB对沥青分子的运动有阻碍作用) 傅里叶变换红外光谱(Fourier Transform Infrared Spectroscopy, FTIR)[98, 106] 是否发生化学反应 键能 FTIR曲线的波动与基质沥青和CWTB改性沥青一致，说明功能团没有发生变化；CWTB与沥青分子间的键能未变化，说明CWTB与沥青之间是物理作而不是化学作用 Brookfield旋转黏度[116] 流变性能 动力学剪切黏度 石墨烯的加入能增加沥青的抗流变能力和高温稳定性 BBR[116] 刚度和蠕变速率 玻璃化转变温度 刚度和蠕变速率表征沥青在低温下的抗裂性能；玻璃化转变温度表征沥青从玻璃态到高黏弹态的转变温度
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