This article aims to reveal the physical hardening mechanism of polymer-modified asphalt binder (PMA) and accurately assess its impact on the low-temperature fracture properties of asphalt binders. Base asphalt binder (BA), styrene–butadiene–styrene modified asphalt binder (SBSMA), and crumb rubber modified asphalt binder (CRMA) were used as the research objects. Molecular dynamics (MD) simulation and differential scanning calorimetry (DSC) test were used to investigate the physical hardening mechanism of PMA at the microscopic level. The fracture characteristics of PMA under physical hardening were analyzed based on the single-edge notched beam (SENB) test. The results show that under prolonged cold service conditions, the asphalt molecular mobility is weakened, the non-bond energy and the free volume are reduced, and the molecules undergo aggregation state transformation, leading to the physical hardening of asphalt materials. In the process of physical hardening of asphalt molecules in the micro-Brownian motion of the main active force from the aromatic and saturate fractions. Considering the effect of physical hardening, it is recommended that the method used to test the low temperature properties of asphalt binders should ensure a constant temperature for at least 24 h. The crack tolerance (Ct) is recommended as the evaluation index of low-temperature cracking resistance of PMA in cold regions. The Ct of BA, SBSMA, and CRMA are reduced by 52.88 %, 12.04 %, and 35.24 %, respectively, after 24 h of constant low temperature. This indicating that the polymer modifiers can improve the fluidity of asphalt molecules, inhibit molecular aggregation, and reduce the effect of physical hardening on asphalt binders. Thermo-oxidative aging can aggravate the physical hardening phenomenon of asphalt binder, and the higher the degree of thermo-oxidative aging, the more severe the physical hardening of asphalt binder. The related research results provide the theoretical basis and technical support for the accurate design and development of the low-temperature performance of asphalt binders for roads in cold regions. 

Mechanism of physical hardening on the fracture characteristics of polymer-modified asphalt binder

Insight into the compatibility behaviors between various rejuvenators and aged bitumen: Molecular dynamics simulation and experimental validation

Molecular dynamics simulation on bulk bitumen systems and its potential connections to macroscale performance: Review and discussion

Interfacial adhesion at the molecular level is a complex process, where the key players (asphalt, aggregates, water, and air) are in a dynamic state of structural equilibrium, varying rapidly under different environments and conditions. Most experimental tests, while capable of providing crucial information for practical application, are ill-suited to characterize molecular-level behavior of these materials. Molecular dynamics (MD) simulation provides a unique perspective into the dynamic world of asphalt-aggregate interfaces. It allows to directly monitor physiochemical processes that depend on the structural distribution, molecular composition, external load, and atomic mobility. Over the past decade, MD simulation has provided important insights into the dynamical processes that control interactions at asphalt-aggregate interfaces, including adhesion, cohesion, diffusion, aggregation, binding, distribution, and aging, among others. This review covers both theoretical models and practical methods which provide a reliable and computationally efficient tool to incorporate certain microscopic details and correlations. This review also provides a comprehensive account of applications of MD to asphalt-aggregate interfaces and the advances it has enables in adhesion property of asphalt, with an emphasis on insights into model construction and performance of interfaces evaluation methods. 

Molecular dynamics simulation of adhesion at the asphalt-aggregate interface: a review

The study aimed at investigating the compatibility between styrene-butadiene-styrene (SBS) and asphalt, and the influence of SBS on morphology and micro-structure of asphalt through molecular dynamics (MD) and experiments method. In this work, the solubility parameter and molecular structure parameters of SBS modified asphalt were calculated by Materials Studio software, and its morphology of were investigated by microscope techniques. The results showed that solubility parameter of SBS and asphalt fluctuated along with simulation temperature, and the difference between SBS and asphalt is around 10.5 (J/cm 3 ) 0.5 , which means these two materials cannot reach a total miscible state, and the scanning electron microscope (SEM) and fluorescence microscope (FM) results on the compatibility between asphalt and SBS corresponding with the simulation results. The interaction simulation on SBS and asphalt indicated that van der Waals interaction makes a significant contribution to non-bond interaction and plays a dominate role in the miscibility between asphalt and SBS. The structure parameters of radial distribution function (RDF) and radius of gyration showed that SBS had an a evident influence on the structure of asphalt molecule, for it increased the tightness of the asphalt and reinforced the ractility of branched-chain of asphalt components. Through AFM test results, we also found that SBS increased the bee-like phase of asphalt, and bring asphalt a better physical properties. 

Using molecular dynamics and experiments to investigate the morphology and micro-structure of SBS modified asphalt binder

New insight into precipitation of Al3Zr and correlative effect on recrystallization behavior in a rapidly-solidified Al-Zn-Mg-Cu-Zr alloy

Phase transformation from η phase to S phase at grain boundary during annealing in rapidly-solidified Al-Zn-Mg-Cu alloy

In situ determination of carbon isotopes in carbonates by femtosecond laser ablation multi-collector ICP-MS

Effect of grain boundary and reinforced particles on grain boundary precipitates in TiB2/Al-Zn-Mg-Cu composite

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