改性SiO2纳米颗粒在油水界面微观作用机理的分子动力学模拟OA

The effects of the proportion of oleic acid-modified SiO2 nanoparticles,surface modification concentration,temperature,and the number of carbon atoms in the hydrophobic chain on oil-water interfacial tension(IFT),interfacial layer density distribution,radial distribution function(RDF),and diffusion coefficient were systematically investigated by means of molecular dynamics simulation,in order to elucidate the microscopic mechanism of the nanoparticles in regulating oil-water interfacial activity.When the proportion of nanoparticles is 11.05%,the effect of reducing IFT is optimal.As the temperature increases,the diffusion coefficient of the nanoparticles gradually increases.When the temperature rises to 338 K,the IFT decreases to 29.75 mN/m and then increases.As the number of carbon atoms in the hydrophobic chain increases,the height of the main peak of RDF between the hydrophobic chain and oil phase molecules first increases and then decreases.When the number of carbon atoms is 12,the height of the main peak reaches its maximum,and the IFT drops to its lowest value 33.24 mN/m.