Density, zero shear viscosity and microstructure analysis of asphalt binder using molecular dynamics simulation.

• The periodic perturbation method is adopted to calculate the ZSV of asphalt binder MD models. • Asphaltene and saturates more easily reorient their conformation in shear flow. • Short, unordered planar accumulations structures dominate asphalt binder microstructure. This study aims to develop molecular model of asphalt binder and investigate the reasonable simulation scale of molecular dynamics (MD) in researching the viscosity property and microstructure of asphalt binder. Eighteen MD models with atom numbers in the range of 10,000–750,000 for the three typical asphalt binder AAA-1, AAK-1, and AAM-1 in the Strategic Highway Research Program (SHRP) were constructed. Density, Zero Shear Viscosity (ZSV), and microstructure characters of the asphalt binders were analyzed by MD to compare with experiment data. The result shows that densities and the ZSV values of the MD models are all close to the experimental values. These models with atom numbers of 130,000–375,000 are well stabilized and have lower errors, which is recommended to research the density and viscosity properties. In the shearing process, the shear flow induces the conformational transitions of the asphalt binder, and most molecules tend to parallel the shear direction. Asphaltenes and saturates components are easier to reorient their conformation in shear flow. Through the density map obtained by MD simulation and the asphaltenes image from the High-resolution transmission electron microscopy in literature, we speculate that short and unordered planar accumulations structures dominate the asphalt binder microstructure, which is a further explanation of the colloidal theory. [ABSTRACT FROM AUTHOR]