Molecular Dynamics Simulation of Compatibility between Pyrolysis Carbon Black and Asphalt
To investigate the adhesive properties between pyrolysis carbon black(PCB)derived from waste tires and asphalt,select SiO2 and ZnO,the main components of the outer layer ash of PCB,as their representatives,defective graphene layers(D-Graphene)were employed as the top layer for the carbon black,using Materials Studio software,interface models between asphalt and these components were constructed.Molecular dynamics(MD)studies revealed:the adhesive energy density between ZnO and asphalt was the highest,followed by D-Graphene,with SiO2 showing the least adhesive energy;asphalt molecules at the D-Graphene interface demonstrated high activity,as evidenced by their substantial mean square displacement and diffusion coefficient values;ZnO exhibits strong adsorption properties for all components of asphalt,while SiO2 and D-Graphene exhibit selectivity in adsorbing different components of asphalt.Based on the simulation results,it can be inferred that,enhancing the adhesion between PCB and asphalt hinges on minimizing the presence of acidic mineral ash and unveiling the active sites on the PCB surface.
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