Interaction Mechanism Characterized by Bond Performance and Diffusion Performance between TiO₂@LDO and Asphalt Based...

Area of Science:

• Materials Science
• Chemical Engineering
• Photocatalysis

Background:

• Matrix asphalt is a key component in road construction.
• Composite photocatalytic materials offer potential for asphalt modification.
• Understanding the interaction between asphalt and additives is crucial for performance.

Purpose of the Study:

• To investigate the interaction and bonding performance between TiO2@LDO composite photocatalyst and matrix asphalt.
• To analyze the diffusion performance of TiO2@LDO within asphalt.
• To determine the optimal temperature conditions for asphalt-TiO2@LDO interaction.

Main Methods:

• Optimized a four-component molecular model of 70# matrix asphalt using Materials Studio 2020.
• Modeled the heterostructure of matrix asphalt and TiO2@LDO composite.
• Analyzed bonding via interface energization and diffusion via particle movement and Z-direction density.
• Simulated interactions at varying temperatures to assess bonding strength.

Main Results:

• The strongest adsorption and bonding strength between asphalt and TiO2@LDO occurred at 40°C.
• Molecular diffusion of TiO2@LDO was more extensive at 60°C.
• TiO2@LDO molecules exhibit an attraction to asphalt molecules.

Conclusions:

• TiO2@LDO composite photocatalysts can modify matrix asphalt.
• The study provides a foundation for blending asphalt with TiO2@LDO.
• Optimal temperature conditions were identified for enhanced material interaction.