天津工业大学学报2023，Vol.42Issue(6)：40-46,7.DOI:10.3969/j.issn.1671-024x.2023.06.006
阳离子表面活性剂在石英表面吸附行为的分子动力学模拟
Molecular dynamics simulation of cationic surfactants at quartz surface
摘要
Abstract
To better understand the effect of branching of alkyl chain on the quartz/water interface adsorption properties of cationic surfactants at water/quartz surface,the monolayer and bilayer adsorption behaviors of hexadecanol gly-cidyl ether ammonium chloride(C16PC)and branched alcohol hexadecyl glycidyl ether ammonium chloride(C16GPC)at the quartz/water interface were investigated by molecular dynamics method.The tilt angle of surfac-tant molec-ules,interfacial layer thickness,density profile of water molecules and tail-end carbon atom at dif-ferent concentrations were analyzed.The results showed that C16GPC formed a packed adsorption monolayer at the concentration of 0.466 nm2 per molecule,which was significantly lower than that of C16PC at 0.272 nm2 per molecule,indicating that the branched chain was beneficial to the adsorption of the cationic surfactant at the quartz/water interface.Moreover,the priority order of C16GPC being compressed at high concentrations was:main chain＞long branched chain＞short branched chain.C16PC with linear alkyl chain formed a bilayer structure re-sembling a semi-micellar bundle on the tighter adsorption monolayer.While the branched C16GPC formed a bi-layer structure by tail-to-tail opposition of long branched chains in the upper and lower layers.关键词
阳离子表面活性剂/石英/表面吸附/分子动力学Key words
cationic surfactant/quartz/surface adsorption/molecular dynamics分类
化学化工引用本文复制引用
赵濉,贺红佳,张磊,严峰,张路..阳离子表面活性剂在石英表面吸附行为的分子动力学模拟[J].天津工业大学学报,2023,42(6):40-46,7.基金项目
国家重点研发计划项目(2019YFA0708700) （2019YFA0708700）
