摘要
利用量子化学软件GAMESS(US)对十六烷基邻二甲苯磺酸钠的分子结构进行了量子化学优化,采用分子动力学模拟的方法对十六烷基邻二甲苯磺酸钠在油/水界面的聚集行为进行了理论研究。结果表明,磺酸基中氧原子与水分子中氢原子间存在较强氢键作用形成第一水层和第二水层,反离子Na+分布于第一水层和第二水层,表面活性剂分子数量增加不会影响磺酸基与水分子形成的氢键分布,十六烷基邻二甲苯磺酸钠对癸烷分子具有较强的亲和能力,表明其具有较强的降低油水界面张力的能力。
The structure of n-hexadecyl o-xylene sulfonate sodium was optimized by GAMESS（US）.The aggregation behavior was simulated at the oil/water interface by molecular dynamics simulation,strong hydrogen bonds exits between the oxygen of the sulfonate and the hydrogen of the water,therefore the first water layer and second water layer are being formed,the counter-ion sodium are distributed between the first water layer and second water layer.The increase of the surfactant have not effects on the hydrogen bond distribution which is formed from the water and the surfactants.n-Hexadecyl o-xylene sulfonate sodium have strong affinities with the decane at the oil/water interface,which indicates that it can reduce the interracial tension between the water and the crude oil.
出处
《科学技术与工程》
北大核心
2014年第24期174-178,共5页
Science Technology and Engineering
基金
黑龙江省教育厅项目(12521046)资助
关键词
十六烷基邻二甲苯磺酸钠
油水界面
分子动力学模拟
聚集行为
n-hexadecyl o-xylene sulfonate
oil/water interface
molecular dynamics simulation
aggregation behavior
