Xing Chengwei, Xiong Zhihang, Lu Tong, Li Haozongyang, Zhou Weichao, Li Chen
Key Laboratory for Special Area Highway Engineering of Ministry of Education, Chang'an University, South 2nd Ring Road Middle Section, Xi'an 710064, China.
School of Highway, Chang'an University, South 2nd Ring Road Middle Section, Xi'an 710064, China.
Polymers (Basel). 2025 Jul 27;17(15):2051. doi: 10.3390/polym17152051.
With the rising performance demands in road engineering, traditional experiments often fail to reveal the microscopic mechanisms behind asphalt behavior. Molecular dynamics (MD) simulation has emerged as a valuable complement, enabling molecular-level insights into asphalt's composition, structure, and aging mechanisms. This review summarizes the recent advances in applying MD to asphalt research. It first outlines molecular model construction approaches, including average models, three- and four-component systems, and modified models incorporating SBS, SBR, PU, PE, and asphalt-aggregate interfaces. It then analyzes how MD reveals the key performance aspects-such as high-temperature stability, low-temperature flexibility, self-healing behavior, aging processes, and interfacial adhesion-by capturing the molecular interactions. While MD offers significant advantages, challenges remain: idealized modeling, high computational demands, limited chemical reaction simulation, and difficulties in multi-scale coupling. This paper aims to provide theoretical insights and methodological support for future studies on asphalt performance and highlights MD simulation as a promising tool in pavement material science.
随着道路工程中性能需求的不断提高，传统实验往往无法揭示沥青行为背后的微观机制。分子动力学（MD）模拟已成为一种有价值的补充手段，能够在分子层面深入了解沥青的组成、结构和老化机制。本文综述了MD在沥青研究中的最新进展。首先概述了分子模型构建方法，包括平均模型、三元和四元体系，以及包含SBS、SBR、PU、PE和沥青-集料界面的改进模型。接着分析了MD如何通过捕捉分子间相互作用来揭示关键性能方面，如高温稳定性、低温柔韧性、自愈行为、老化过程和界面粘附性。虽然MD具有显著优势，但挑战依然存在：理想化建模、高计算需求、有限的化学反应模拟以及多尺度耦合困难。本文旨在为未来沥青性能研究提供理论见解和方法支持，并强调MD模拟是路面材料科学中一种有前途的工具。
