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采用量子化学软件GAMESS(US)对2,3-二甲基-5-(7’-十六烷基)苯磺酸钠的结构进行了优化,应用分子动力学模拟的方法对其在油/水界面的聚集行为进行了研究,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,随着Na Cl浓度的增加,过量的Na+更倾向于扩散至水溶液中,Ca2+对扩散双电层有较强的压缩作用,2,3-二甲基-5-(7’-十六烷基)苯磺酸钠与辛烷分子的亲和能力较强。
The structure of sodium 2,3-dimethyl-5- (7’-hexadecyl) benzenesulfonate was optimized by the quantum chemical software GAMESS (US). The molecular dynamics simulation was used to optimize the structure of sodium 2,3- Water interface aggregation behavior of the sulfonic acid group of oxygen atoms and hydrogen atoms in the hydrogen bond between the formation of a strong first water layer and the second water layer, the counterion Na + distributed in the first water layer and the With the increase of NaCl concentration, excess Na + tends to diffuse into the aqueous solution. Ca2 + has a stronger compression effect on the diffused electric double layer. 2,3-dimethyl-5- (7’- Hexadecyl) benzene sulfonate and octane molecules affinity.