Influence of volume expansion in NaCl crystallization on the physical properties and molecular structure of asphalt: A MD simulation study

Abstract

The pavement damage caused by salt-induced volume expansion is becoming increasingly noticeable. Molecular dynamics (MD) method was applied to evaluate the effects of varied volumes of NaCl crystals on physical properties and structure of asphalt. The effects of NaCl crystals on the compatibility between styrene–butadiene–styrene triblock copolymer (SBS) and asphalt, as well as the influence of SBS on the diffusion coefficient of NaCl crystals in the asphalt system, were investigated alongside their effects on the physical modulus and molecular structure of asphalt. The results show that the solubility parameter of the asphalt blends decreases as the volume of NaCl crystals increases. Specifically, the solubility parameter decreases by 52.5 % for the biaxial crystalline growth of NaCl and asphalt blends compared to the matrix asphalt. The analysis of the ion diffusion coefficient reveals that the primary disruption of NaCl crystals in asphalt blends is due to early Cl- and late Na+ diffusion. Furthermore, the rise in shear modulus of the asphalt blends suggests that the salt erosion process of SBS-modified asphalt is advantageous for its high temperature and shear resistance. The changes in peak radial distribution function and radius of gyration indicate that the inclusion of NaCl and SBS into asphalt is a physical aging process. In this case, SBS incorporation acts as a reinforcement to the asphalt to retard the erosion of NaCl.