石油化工2026，Vol.55Issue(4)：512-520,9.DOI:10.3969/j.issn.1000-8144.2026.04.005
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
Molecular dynamics simulation of microscopic mechanism of modified SiO2 nanoparticles in regulating oil-water interfacial tension
摘要
Abstract
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.关键词
SiO2纳米颗粒/分子动力学模拟/油水界面张力/表面修饰浓度Key words
SiO2 nanoparticle/molecular dynamics simulation/oil-water interfacial tension/surface modification concentration分类
化学化工引用本文复制引用
刘峰,杨凯,刘彦成,窦亮彬,陈晓丽,赵峥延..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[J].石油化工,2026,55(4):512-520,9.基金项目
国家自然科学基金项目(52174031) （52174031）
陕西省科技计划项目(2024JC-YBMS-431). （2024JC-YBMS-431）
