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分子模拟在沥青老化中的应用研究进展
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Abstract:
本文介绍了分子模拟在沥青老化研究中的主要方法与进展。首先，概述了传统分子动力学、反应力场及量子化学等技术在老化沥青模型构建与合理性验证方面的探索与应用。随后，通过对已有研究中SARA组分调控、化学键断裂与生成以及官能团演化等微观过程的总结，揭示了分子模拟在分析老化机理、评估改性与再生策略以及研究界面作用时的意义。最后，指出未来应在多尺度模拟与实验验证相结合、完善模型与标准化验证手段以及融合数据驱动方法等方面进一步深入，为道路材料的耐久性设计及长寿命服役提供更可靠的依据。
This article introduces the main methods and advances of molecular simulation in asphalt aging research. First, it outlines the exploration and application of traditional molecular dynamics, reactive force fields, and quantum chemistry techniques in constructing aged asphalt models and validating their rationality. Then, by summarizing the microscopic processes of SARA component regulation, chemical bond cleavage and formation, and the evolution of functional groups documented in existing studies, it reveals the significance of molecular simulation in analyzing aging mechanisms, assessing modification and regeneration strategies, and investigating interfacial interactions. Finally, the paper points out that future research should further explore the integration of multi-scale simulations with experimental validations, the improvement of models and standardization of validation methodologies, as well as the incorporation of data-driven approaches, to provide more reliable support for the durability design and long-service performance of pavement materials.
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