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摘要: 分析了沥青混合料分子模拟技术的基本原理、主要实现手段和模拟流程, 研究了沥青分子模型构建的2类主要方法, 总结了不同时期的沥青质结构模型与不同应用场合中的集料模型, 探讨了沥青扩散现象、外加剂对沥青性能的影响机理、沥青与再生剂的融合、沥青-集料的界面作用模拟影响因素以及水、沥青老化等因素对沥青-集料黏附性的影响等问题, 展望了沥青路面材料分子模拟技术的未来研究方向。研究结果表明: 分子模拟技术可以从微观角度探究道路工程材料的性能变化与内在机理, 为材料的精确设计和定量分析奠定基础; 分子组装法是目前沥青分子模型构建的重要思路, 能够有效表征沥青材料的物化和力学特性; 集料模型的构建思路主要是根据集料的化学成分来选择构建相关晶胞, 进而代表集料的宏观特性; 分子模拟技术动态展现了沥青的扩散过程, 体现了内部各组分的扩散速率; 利用分子模拟技术可以分析沥青自愈行为的过程, 并提出不同指标来表征了各个阶段的愈合速率; 借助分子模拟技术, 可以从微观角度解释和分析沥青内部组分和外加剂对沥青性能影响; 在沥青-再生剂融合研究中, 分子模拟技术可表征再生剂扩散深度、掺入时机与再生机理等问题; 在沥青-集料界面作用研究中, 分子模拟技术可表征材料的化学组成、加载模式、模型参数与界面接触等因素的影响; 水、温度与沥青的老化等因素将会对沥青-集料界面作用产生重要影响, 通过构建含水模型可将微观模拟与宏观试验联系起来。Abstract: The basic principle, implementation method and simulation procedure of molecular simulation technique were analyzed.Two main methods of asphalt molecular model construction were researched.Asphaltene structure models in different periods and aggregate models in different occasions were summarized. The problems about asphalt diffusion process, modifier effect on asphalt performance, asphalt-rejuvenator integration, asphalt-aggregate interface simulation factors and adhesion properties were explored.The future research direction of molecular simulation technique in asphalt mixture was discussed. Research result shows that molecular simulation technique can explore the performance change and internal mechanism of road materials from micro-scale, laying the foundation for accurate design and quantitative analysis. Multiple components asphalt model is an important method for asphalt molecular model construction.The construction method characterizes the physical and chemical properties of asphalt. The main construction method for aggregate models is to select and build unit cell according to aggregate chemical composition, to represent the characteristics of aggregate in the macroscopic view.Molecular simulation technique shows the asphalt diffusion process and studies the internal components diffusion rate.Molecular simulation technique analyzes the process of asphalt self-healing behavior and proposes different indicators to characterize the healing rate of each stage. Molecular simulation technique can explain the influences of asphalt internal components and additives on asphalt performance from micro-scale.In terms of asphalt-rejuvenator fusion, molecular simulation technique can characterize diffusion depth, incorporation timing and rejuvenation theory. In terms of asphalt-aggregate interface, molecular simulation technique can characterize the influences of the factors such as chemical compositions, loading mode, model parameters and interface contact.The factors such as water, temperature and aged asphalt will have an important influence on the interface behavior. Moisture model can link microscopic simulation with macroscopic experiment.
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Key words:
- road material /
- asphalt mixture /
- molecular simulation technique /
- molecular dynamics /
- review
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图 7 沥青质指数与最大黏附强度的关系
Figure 7. Relationship between asphaltene index and maximum adhesive stress
图 10 含水率与温度对最大黏附强度的影响
Figure 10. Influence of moisture and temperature on maximum adhesive stress
表 1 分子动力学法主要模块的适用性
Table 1. Applicability of main modules in molecular dynamics
模块 基本原理或属性 适用范畴 Visualizer 采用图形界面, 从多维度显示材料和分子结构信息的模块。 主要用于构建和展示沥青、集料与外加剂等分子的虚拟模型, 并可根据研究的需要, 修改晶体结构的参数。 Amorphous Cell 采用蒙特卡罗方法搭建材料模型的模块。 主要应用于构建沥青、集料与各种改性剂的分子结构模型, 在探究新旧沥青融会扩散等问题中, 发挥了重要作用。 Discover 采用多种成熟的分子力学和分子动力学方法, 准确计算最低能量分子构型、分子体系的结构与动力学轨迹的模块。 被广泛运用于研究沥青材料的玻璃化转变温度、杨氏模量与剪切模量等热力学、物理学特性, 也常被应用于计算改性剂在沥青中扩散速率。 Mesocite 采用耗散动力学方法, 从介观层面来模拟复杂体系的动力学特性。 主要应用于研究高分子稀释溶解、油/水界面特性、表面活性剂作用与表面吸附等场景下。 Forcite 采用分子力学方法快速计算体系能量, 并对于分子及周期性体系进行几何优化, 得到最小能量构型的模块。 主要用于对新建的大分子复杂虚拟模型, 如沥青质、改性剂分子等, 进行快速能量计算, 并在保持合理结构的同时进行结构优化, 保证体系能量最小, 并运行各类力场下的动力学计算。 
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表 2 沥青分子模型构建情况
Table 2. Summary of asphalt molecular models
表 3 再生剂在老化沥青中扩散速率
Table 3. Rejuvenator diffusion rates in aged asphalt
再生剂 短期老化沥青扩散速率/(m2·s-1) 长期老化沥青扩散速率/(m2·s-1) 正四十烷C14H30 5.590×10-11 4.401×10-11 环状烃C15H28 7.519×10-11 3.810×10-11 环烷芳香族化合物C15H22 8.911×10-11 6.800×10-11 极性芳香族化合物C11H13NO2 3.560×10-11 2.885×10-11
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表 4 酰胺基团对沥青质堆叠距离的影响
Table 4. Influence of amide groups on stacking distance of asphaltenes
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