Mechanisms for mechanical responses of asphalt under uniaxial tension with computational simulation

ZY Han and PL Cong, CONSTRUCTION AND BUILDING MATERIALS, 385, 131497 (2023).

DOI: 10.1016/j.conbuildmat.2023.131497

Mechanical mechanisms of asphalt responding to the uniaxial tension were investigated utilizing molecular dynamics simulations and quantum mechanics calculations. The simulated mechanical responses of asphalt coincide with the experimental trends. Fundamentally, the evolution of intermolecular interaction dominates the mechanical response of asphalt, where temperatures set the initial condition and strain rates primarily affect the reduction resistance. Moreover, the energy escaping from a three-dimensional potential well, during the relative movement between molecules, can be used to describe the intermolecular interaction reduction tendency. Temperatures limit the reduction magnitude by adjusting intermolecular distances, then strain rates change the escaping time-consumption and pathways. However, the entire escaping procedure is influenced by the accu-mulation of molecular reorientations. Consequently, a condensed alignment of asphalt polar components in-dicates enhancements of mechanical performance.

Return to Publications page