Dissipative Particle Dynamics Simulation of Ionic Liquid-Based Microemulsion: Quantitative Properties and Emulsification Mechanism

To study the quantitative properties and the mechanism of the microemulsification process, dissipative particle dynamics (DPD) simulation was utilized to investigate a system that was composed of glycerol trioleate, n-butanol, TX-100, and [Bmim]­[BF4]. Through the simulation, the effects of different factors, including the amount of surfactant, cosurfactant, and glycerol trioleate, were investigated. The quantitative data of the system including the radial distribution function, the diffusion coefficient, and the order parameter were obtained to illustrate the mesoscopic properties of the microemulsion. The interaction energies between different components were calculated to study the driving force of the microemulsification process. The simulation results showed good consistency with the experimental data. The DPD simulation was proved to be an efficient tool for analyzing complex microemulsions. By using the DPD simulation, the emulsifying capacity of different components can be predicted, which is of great importance to the development of new multifunctional microemulsions.