Molecular Dynamics Simulation and Experimental Investigation of Silicon Oil-Water Dispersion Mass Transfer Interface

In this work, silicone oil and deionised water were selected as test materials. The interface area between the dispersed phase and the continuous phase in the silicone oil-water mixture was observed by CCD industrial camera and an optical microscope, Through these experiments, we found that without the assistance of surfactants, silicone oil and water still showed mass transfer after mixing. The mass transfer in the interface area caused the interface to be fuzzy, and this fuzzy boundary was called the “dispersion circle”. At the same time, from a mesoscopic perspective, combined with computer technology, the method of dissipative particle dynamics was used to simulate and track the deformation law of droplets and the interaction mode between droplets during the phase transition of the oil-water mixture. To explain the formation mechanism of association matter that occurs at the silicone oil-water dispersion interface, the molecular dynamics method was used to simulate the dynamic process of silicone oil-water dispersion mass transfer by establishing a silicone oil and water molecular model. We analysed the silicone oil-water microscopic molecular structure at the blending interface as well as the interaction mode between the molecules and the molecular structure change at the interface.

在本项研究中，硅油与去离子水被选作测试材料。通过CCD工业相机和光学显微镜对硅油-水混合物中分散相与连续相之间的界面面积进行了观察。通过这些实验，我们发现即使没有表面活性剂的辅助，硅油与水在混合后仍表现出物质传递现象。界面区域的物质传递导致了界面的模糊化，这种模糊的边界被称作‘分散圆环’。同时，从宏观角度出发，结合计算机技术，利用耗散粒子动力学方法对油-水混合物相变过程中的液滴变形规律及液滴间的相互作用模式进行了模拟与追踪。为了阐释硅油-水分散界面处发生的缔合物质的形成机理，通过构建硅油与水分子模型，运用分子动力学方法对硅油-水分散物质传递的动态过程进行了模拟。我们分析了混合界面处硅油-水的微观分子结构及其分子间的相互作用模式，以及界面处的分子结构变化。