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Glass transition is one of the most crucial physical properties for polymerical materials. As a typical complex polymerical material, the glass transition phenomenon in asphalt binder is directly related to their temperature-related properties. To investigate the glass transition characteristics, this study delves into the glass transition temperature of asphalt binder based on molecular dynamics simulations. It is found that the calculation range for the glass transition temperature sits between 100 and 400 K. The evolution of asphalt binder structure is influenced by different cooling rates, where lower cooling rates allow sufficient microstructural rearrangement, resulting in a smaller volume at the lower temperature. Model size is closely associated with the glass transition region. As the size increases, the transition region significantly expands. Increasing the model size also reduces volume fluctuations after isothermal relaxation, providing more stable volume changes. It is observed that higher cooling rates with a model size over 100 Å can well reproduce the glass transition process of asphalt binders. This work provides atomic-scale insights for the glass transition phenomenon in asphalt binder, which could be beneficial for the design of high-performance asphalt binder. [ABSTRACT FROM AUTHOR]

The single layer diamond – diamane, a two-dimensional (2D) form of diamond with a bilayer sp3 carbon nanostructure, has been initially predicted in 2009, while its experimental synthesis has only been reported very recently. This work carries out a comprehensive study on the vibrational properties of diamane nanoribbon (DNR) targeting the ultra-sensitive sensing applications. Based on in silico studies, it is found that the DNR resonator possesses a higher natural frequency and a large quality factor (Q-factor) on the order of 105 higher than those of a bilayer nanoribbon resonator. Under pre-tensile strain, the natural frequency of the DNR resonator receives a remarkable increase and its Q -factor maintains a high magnitude yielding to an extremely high figure of merit on the order of 1015. It is further found that the randomly distributed surface hydrogenation exerts negligible influence on the vibrational properties of the DNR resonator. However, an unevenly distributed hydrogenation results in out-of-plane deformation and significantly changes its vibrational properties. It is additionally found that the stacking configuration of the diamane leads to negligible influence on its vibrational properties. This study reveals that the DNR resonator has excellent vibrational properties, which are promising for the construction of ultra-sensitive resonator-based sensors. The single layer diamond – based mechanical resonator shows excellent properties compared with other 2D materials-based resonator. Image 1 [ABSTRACT FROM AUTHOR]

Viscosity stands as a pivotal property within asphalt binder, exerting influence not only over the pavement quality and construction efficiency but also over energy consumption and harmful gas emissions. Lower viscosity at the mixing temperature can reduce the energy consumption and emissions remarkably. As such, extensive efforts have been devoted to tailor the viscosity of asphalt by adding nanomaterials. Through atomistic simulations, this work provides an in-depth assessment on the viscosity of asphalt binder modified by ultrathin diamond nanothread (DNT). It is observed that the addition of DNT can reduce the viscosity of asphalt, a phenomenon traced back to the sp3-bonded nature of DNT that prevents the formation of π - π bonds with asphaltene molecules. Notably, samples endowed with higher count of stacked asphaltene molecules tend to display higher viscosity. Further investigation reveals that the sample with aggregated DNTs exhibits a lower viscosity, as the aggregated DNTs exert a more subdued influence on asphalt molecule mobility. Specifically, DNTs are found to promote the mobility of all molecules, and a remarkable enhancement on the mobility of saturated molecules is observed. This distinct behavior sets them apart from single-walled carbon nanotubes (SWNTs), where viscosity rises with increasing content due to the SWNT-induced aggregation of asphaltene molecules. Overall, this work unveils the intricate mechanisms influencing the viscosity of asphalt binders through diamond nanostructures. These findings could be beneficial for the design of asphalt binders with tailored rheological properties. Ultra-thin diamond nanothread suppresses asphalt viscosity by reducing the π-π bonds and stacked asphaltene molecules within the matrix. [Display omitted] • Atomistic simulations were carried out to assess the viscosity of asphalt binder. • Diamond nanothread (DNT) triggers a reduction in asphalt viscosity. • Higher count of stacked asphaltene molecules tend to result in higher viscosity. • DNTs promote the mobility of all asphalt molecules. [ABSTRACT FROM AUTHOR]