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Temperature effect on interfacial bonding and tensile failure behavior of polyurethane-aggregate interface: correlation between atomic-scale mechanism and macroscopic properties
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DOI：10.1016/j.colsurfa.2026.140745.png)
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Abstract
En 中文
Polyurethane (PU), as a new generation high-performance bonding material, is widely used in pavement and bridge deck paving. However, research on the bonding behavior and bonding failure at the PU-aggregate interface under a wide temperature range is still limited. In this study, molecular dynamics (MD) simulations were used to construct interface models of PU with three types of aggregates: SiO₂, CaCO₃, and Al₂O₃. The bonding mechanisms and temperature response at the PU-aggregate interface were analyzed at five different temperatures representative of actual service environments. The interfacial bonding failure mechanism was clarified by combining tensile simulations and cohesive force model fitting, and further verified through macro-scale tensile tests. The study shows that electrostatic interactions are the core driving force for bonding at the PU-aggregate interface. At 298 K, the interfacial adhesion energy and hydrogen bond strength both reach their peak values. Both higher and lower temperatures significantly weaken the interfacial bonding stability. Among the three aggregates, SiO₂ exhibits the best bonding performance and tensile strength with PU. Polymethylene Polyphenyl Isocyanate (PAPI) is the core contributing component for interfacial bonding, and interfacial tensile failure is primarily caused by cohesive failure within the matrix. This study provides a basis for the selection of acid-base aggregates, design, and engineering applications of polyurethane concrete.
Keywords:
Polyurethane
Aggregate interface
Molecular dynamics
Temperature effect
Tensile failure
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4.7K
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