Study on the Stability of Bio-Oil Modified Prime Coat Oil Based on Molecular Dynamics

To explore the effect of different emulsifier contents on the stability performance of biomass-emulsified asphalt, three types of emulsified asphalt with 1%, 3%, and 5% anionic emulsifiers were prepared and analyzed by molecular dynamics simulation and macroscopic experiments. Firstly, we used molecular simulation software (Material Studio, MS) to construct a model of biomass-emulsified asphalt with different emulsifier contents and analyzed the microscopic mechanism of the emulsifier to improve the stability of the emulsified asphalt by the radial distribution function, interaction energy, interfacial layer thickness, and solubility parameters of the emulsified asphalt system with different emulsifier contents. The results were validated by macro and micro tests including storage stability, particle size determination, and infrared spectroscopy. The results show that at low emulsifier contents, the emulsifier can reduce the interfacial tension between the oil-water interface and expand the transition region between the two phases (interfacial layer thickness), which will prevent interparticle agglomeration and reduce the emulsion particle size, thus reducing the settling rate and ensuring the stability of the emulsion. When the emulsifier content is further increased beyond the critical micelle concentration, the emulsifiers will agglomerate with each other and show larger peaks in the radial distribution function, and the phenomenon of emulsifier agglomeration will appear in the five-day storage stability test, resulting in a corresponding decrease in the proximity of the infrared absorption peak area ratio in the same wavelength band of the upper and lower layers of the biomass-emulsified asphalt, and the emulsion stability decreases instead.