Research progress on molecular dynamics simulation of self-healing behavior of asphalt binder

doi:10.16085/j.issn.1000-6613.2022-0758

Abstract

Abstract:

As a high molecular polymer, asphalt has complex composition and structure. Ordinary macro experiments cannot study the changes of its internal structure during self-healing. In order to study and explore the characteristics of self-healing of asphalt binder, this paper analyzed and summarized the micro mechanism of self-healing of asphalt binder from the perspective of polymer. Two kinds of methods of constructing asphalt molecular model were studied, and the difference between asphalt molecular model combination method and asphalt average molecular simulation was pointed out. Four kinds of methods for verifying the rationality of asphalt molecular structure model were proposed, namely asphalt molecular density, radial distribution function (RDF), calculation of solubility parameters and cohesion energy, and glass transition temperature. The mean square displacement (MSD) and diffusion coefficient of asphalt molecules were proposed as evaluation indexes to determine the self-healing degree of asphalt binder. The influencing factors of asphalt molecular self-healing performance were summed up as healing temperature and internal structure characteristics of asphalt, and the problems and development direction of molecular dynamics simulation of asphalt molecular self-healing behavior were also summarized.

Key words: asphalt, self-healing, molecular dynamics simulation, asphalt molecular model

摘要：

沥青作为高分子聚合物，其成分、结构复杂，普通宏观实验无法研究其自愈合时内部结构的变化。为研究探寻沥青胶结料自愈合的特点，本文从高分子聚合物的角度出发，分析总结沥青胶结料自愈合微观机理；研究沥青分子模型构建的2类方法，指出沥青分子模型组合法与沥青平均分子模拟的区别；提出沥青分子结构模型合理性验证的4类方法，即沥青分子密度、径向分布函数（RDF）、溶解度参数与内聚能计算、玻璃态转化温度；提出以沥青分子的均方位移（MSD）和扩散系数等参量作为评定指标判定沥青胶结料的自愈合程度；将沥青分子自愈合性能的影响因素归纳为愈合温度、沥青内部结构特征，并归纳总结了目前沥青分子自愈合行为分子动力学模拟面临的问题与发展方向。

关键词: 沥青, 自愈合, 分子动力学模拟, 沥青分子模型

CLC Number:

U416.217

ZHAO Yi, YANG Zhen, WANG Jia, LI Jingwen, ZHENG Yu. Research progress on molecular dynamics simulation of self-healing behavior of asphalt binder[J]. Chemical Industry and Engineering Progress, 2023, 42(2): 803-813.

赵毅, 杨臻, 王佳, 李静雯, 郑煜. 沥青胶结料自愈合行为分子动力学模拟研究进展[J]. 化工进展, 2023, 42(2): 803-813.

Figures/Tables 7

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