Industrial & Engineering Chemistry Research, Vol.60, No.7, 3249-3258, 2021
Dissipative Particle Dynamics Quantitative Simulation of the Formation Mechanism and Emulsification Driving Force of Deep Eutectic Solvent-Based Surfactant-Free and Water-Free Microemulsion
The reason for the formation of an anhydrous and surfactant-free deep eutectic solvent (DES)-based microemulsion system has been widely explored so far. Dissipative dynamism (DPD) is used to simulate the composition of DES, diethyl adipate (Da), and tetrahydrofurfuryl alcohol (THFA) systems to study their emulsification mechanism and quantitative properties. The influence of the proportions of different DES, Da, and THFA components on the phase formation of microemulsion was discussed through simulations. The radial distribution function, diffusion coefficient, interaction energy, and order parameters are calculated from the simulation results, and the mesoscopic properties and the driving force of emulsification formation are analyzed through these quantitative data. In addition, the calculated results of the DPD simulation method of this subject are in good agreement with the experimental results. Therefore, the DPD method can be used to understand the mechanism of phase formation and predict the emulsification ability of different components, which is of great significance for the development and theoretical research of new microemulsions.