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

被引：0
作者：
Zhao Y. [1 ]
Yang Z. [2 ]
Wang J. [1 ]
Li J. [2 ]
Zheng Y. [1 ,3 ]
机构：
[1] School of Materials Science and Engineering, Chongqing Jiaotong University, Chongqing
[2] School of Civil Engineering, Chongqing Jiaotong University, Chongqing
[3] Chongqing Shengzan Construction Engineering Co., Ltd., Chongqing
来源：
Huagong Jinzhan/Chemical Industry and Engineering Progress | 2023年 / 42卷 / 02期
关键词：
asphalt; asphalt molecular model; molecular dynamics simulation; self-healing;
D O I：
10.16085/j.issn.1000-6613.2022-0758
中图分类号：
学科分类号：
摘要：
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. © 2023 Chemical Industry Press. All rights reserved.
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页码：803 / 813
页数：10
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