ORIGINAL RESEARCH article
Front. Built Environ.
Sec. Transportation and Transit Systems
This article is part of the Research TopicRecycled Materials in Asphalt Pavement: Bridging the Lab-Field Performance Gap for Sustainable RoadwaysView all articles
Molecular Dynamics Insights into Temperature Effects on Polyurethane-Aggregate Adhesion: Comparative Analysis of SiO2 and CaCO3
Provisionally accepted
- 1Gansu Provincial Transportation Research Institute Group Co.,Ltd, Lanzhou, China
- 2Lanzhou Jiaotong University, Lanzhou, China
- 3Postdoctoral Research Station of Ningxia Transportation Construction Co., Ltd, Yinchuan, China
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In this study, molecular dynamics was used to investigate the adhesion properties between polyurethane and aggregate and to reveal the adhesion mechanism between polyurethane and aggregate. The influence of the aggregate type and temperature on the polyurethane-aggregate adhesion properties was investigated. The polyurethane-aggregate adhesion properties were evaluated using interaction energy, interaction energy fraction, adhesion work, radial distribution function, fractional free volume and relative concentration distribution. The adhesion properties between polyurethane-SiO2 aggregate have temperature sensitivity, while temperature hardly affects the adhesion between polyurethane-CaCO3 aggregate. Van der Waals forces and hydrogen bonding are the dominant factors affecting the adhesion properties of polyurethane-SiO2 aggregates, while electrostatic energy is the main contributor to the adhesion properties of polyurethane-CaCO3 aggregates. The temperature increased reduced the molecular gap between the polyurethane and SiO2 and increased the interaction force between the polyurethane molecules and SiO2.
Keywords: Adhesion properties, aggregate, Interface characteristics, molecular dynamics, polyurethane
Received: 04 Jan 2026; Accepted: 28 Jan 2026.
Copyright: © 2026 Zhang, Zhang, Feng, Gao and Yao. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Xiaowei Feng
Tengfei Yao
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