Molecular Dynamics Study on the Compatibility of Asphalt and Rubber Powder with Different Component Contents

In order to study the influence of asphalt from different origins on the compatibility of rubber powder and asphalt, the four most representative 90# asphalts from different origins were selected for the four-component test, namely, Karamay, Shell, Esso, and HuanxiLing, which have differences in their microstructure and molecular structure. First, Materials Studio software was used to build the asphalt molecular model based on the four-component test data, and styrene butadiene rubber and natural rubber were used as representative molecules of rubber powder to build the molecular model. The solubility parameters, molecular potential energy, and radial distribution function were obtained by molecular dynamics simulation of rubber powder and four asphalt molecules. The gray correlation degree analysis of the four components of asphalt is carried out with the gray correlation method. The results show that the solubility parameter difference between Esso asphalt and the rubber molecule is the smallest, and the potential energy between them is the largest; that is, the compatibility between Esso asphalt and rubber powder is the best, followed by Shell, Huanxiling, and Karamay. The analysis of the radial distribution function between two molecules also further confirmed the compatibility of the four modified asphalt. The gray correlation degree between the four components of asphalt and the solubility and molecular potential energy index is as follows: saturates > aromatics > resin > asphaltene. It is concluded that the influence of light components on the compatibility of asphalt is greater than that of heavy components. Therefore, in future industrial production, the rubber powder-modified asphalt made of more light components has better performance and storage stability.