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.

为探究微乳化过程的定量特性与内在机制，本研究采用耗散粒子动力学（Dissipative Particle Dynamics, DPD）模拟方法，对由三油酸甘油酯（glycerol trioleate）、正丁醇（n-butanol）、TX-100与[Bmim][BF4]组成的体系开展研究。通过该模拟，考察了表面活性剂（surfactant）、助表面活性剂（cosurfactant）及三油酸甘油酯的用量等多种因素对体系的影响。获取了该体系的径向分布函数（radial distribution function）、扩散系数（diffusion coefficient）与序参数（order parameter）等定量数据，用以阐明微乳液的介观尺度特性。计算了不同组分间的相互作用能，以此探究微乳化过程的驱动力来源。模拟结果与实验数据具有良好的一致性。研究证实，耗散粒子动力学模拟是分析复杂微乳液的高效工具。借助该模拟方法，可预测不同组分的乳化能力，这对新型多功能微乳液的开发具有重要意义。