基于分子动力学的沥青/集料界面行为Spatiotemporal模型

最近，国际上多个领域同时从时间和空间两个维度来分析界面类等复杂问题，所建立的Spatiotemporal模型显示出其阐释该类问题的独特优势。本项目借助多学科分析手段和分子动力学方法，研究沥青/集料界面结构中的深层问题和本质规律。首先从界面作用的分子动力学角度，研究沥青/集料界面的微观结构和行为特性，藉此重新审视沥青混合料中集料的技术要求，提出考虑集料表面形貌特性、表面物理化学特性的粘聚性试验方法和评价指标；运用分子动力学和多种材料学、力学研究方法，分析沥青在集料表面的"离-附-粘"正过程和"粘-附-离"反过程，从两个角度来进一步阐释沥青/集料界面的形成过程与剥落机理，及其可逆关系；采用顺序耦合的方式，建立沥青/集料界面Spatiotemporal模型，考虑动水、老化等因素影响，从时间和空间两个维度剖析沥青/集料界面行为的特征和规律，进一步量化沥青混合料水稳定性能的空间和时间二维行为表达。

The complicated interfacial effect is being studied internationally from spatial and temporal dimensionalities in multiple fields recently, and the established spatiotemporal model has shown its unique advantage to explain this problem. Based on the interface structure of asphalt/aggregate, multidisciplinary analysis approach and molecular dynamics method are adopted to research the underlying problems and essential laws. Firstly, microscopic structure and behavior characteristics of asphalt/aggregate interface is studied from the molecular dynamics of interface effect. Thereby, the technical requirements of aggregates in asphalt mixture are re-examined, and the cohesion test methods and evaluation indexes are proposed by considering the surface morphology characteristics and superficial physical and chemical properties of aggregates. Molecular dynamics, multiple materials sciences and mechanics research methods are adopted to analyze the positive process of "separation-attachment-adhesion" and inverse process of "separation-attachment-adhesion" that asphalt attaches aggregate surface. And the formation process and stripping mechanism of asphalt/aggregate interface and their reversible relationship are further explained from the two perspectives. Spatiotemporal model of asphalt/aggregate interface can be established by sequential coupling method to analyze the characteristics and laws of asphalt/aggregate interface behaviors by considering hydrodynamic and aging factors, and the two-dimensional behavioral characteristics of water stability of asphalt mixture can be further quantified from spatial and temporal dimensionalities.