湖南大学学报（自然科学版）2025，Vol.52Issue(11)：77-88,12.DOI:10.16339/j.cnki.hdxbzkb.2025107
基于分子动力学TB复合改性沥青-集料的黏附性机理分析
Analysis on Adhesion Mechanism of TB Composite Modified Asphalt Aggregate Based on Molecular Dynamics
摘要
Abstract
To investigate the interaction behavior between terminal blend(TB)asphalt and aggregate interface,this paper uses molecular dynamics simulation and Materials Studio software to construct models of matrix asphalt,TB modified asphalt,TB composite SBS modified asphalt(TB_SBS),and TB composite EVA modified asphalt(TB_EVA)and aggregate interface.A comprehensive evaluation of the four asphalt aggregate interfaces was conducted by combining energy,adhesion work,relative concentration distribution,and contact angle tests.The results show that modifiers such as rubber powder,SBS,and EVA significantly improve the adhesion performance of the matrix asphalt.TB_EVA exhibits more significant fluctuations in adhesion work with the matrix asphalt at different temperatures compared with TB_SBS,and the increase in adhesion work is more significant at lower temperatures,with the latter having a greater advantage at higher temperatures.By analyzing the reasons,it can be concluded that rubber particles and EVA modifiers absorb light components and fully swell,affecting the aggregation and distribution of asphalt and resin,thereby improving the wetting and adsorption capacity and interaction force between asphalt and aggregate.In addition,TB_SBS maintains a high level of adhesion energy at different temperatures and the range of adhesion energy variation does not exceed 2.5 mJ/m2.TB_SBS exhibits the best high-temperature resistance,and it is a asphalt with the greatest potential for adhesion at the asphalt aggregate interface.It is speculated that the highly polar S=O group in SBS adsorbs the—OH group in AS and the hydrogen atom present in BR,leading to a significant improvement in its adhesion to the aggregate.The relevant conclusions are consistent with the results obtained from contact angle tests.Although the order of magnitude and numerical values vary due to temperature and spatial scale differences,experiments have verified the reliability and rationality of the simulation method in predicting the adhesion process at the asphalt aggregate interface.关键词
沥青-集料界面/terminal blend/分子动力学/黏附性/接触角Key words
asphalt-aggregate interface/terminal blend/molecular dynamics/adhesion/contact angle分类
交通工程引用本文复制引用
袁燕,林梦思,王叶飞,徐松,陈宏宇..基于分子动力学TB复合改性沥青-集料的黏附性机理分析[J].湖南大学学报（自然科学版）,2025,52(11):77-88,12.基金项目
国家自然科学基金资助项目(52278446),National Natural Science Foundation of China(52278446) （52278446）
福建省交通运输厅科技项目(202227),Science and Technology Projects of Fujian Provincial Department of Transportation(202227) （202227）
