物理化学学报Issue(2)：445-452,8.DOI:10.3866/PKU.WHXB201512013
十二烷基苯磺酸钠和无机阳离子之间相互作用的密度泛函理论研究
Density Functional Theory Study of the Interaction between Sodium Dodecylbenzenesulfonate and Mineral Cations
摘要
Abstract
Investigating the interactions between anionic surfactants and cations is of great theoretical and practical significance to understanding the precipitation and solubility of anionic surfactant products but relevant theoretical interaction models are seldom reported. In this paper, the density functional theory (DFT) method was used to investigate the interactions of the dodecylbenzenesulfonate anion (DBS-) with Na+, Mg2+, and Ca2+both in the solution and at the air/water interface. In the solution, DBS-/cation interaction models were built and optimized with consideration of two different solutions (i.e. water and n-dodecane). The results indicate that DBS-can bind stably with the cations in a bidentate form. The binding energy of the DBS-/cation depends on the properties of both the participating cation and the solvent. At the air/water interface, DBS-formed a stable hydrated complex with six water molecules (i.e. DBS-∙6H2O). However, the structure of DBS-∙6H2O was greatly disturbed by the introduction of the cation. A dimensionless parameter, def, was proposed to evaluate the deformation extent of the hydration shel . The degree of disturbance by the cations fol ows the order:Ca2+>Mg2+>Na+. A charge analysis reveals that the hydration shel plays an important role in the interactions between the sodium dodecyl benzene sulfonate (SDBS) headgroup and the cation.关键词
十二烷基苯磺酸钠/阳离子/相互作用/气/液界面/电荷分布/密度泛函理论Key words
SDBS/Cation/Interaction/Air/water interface/Charge distribution/Density functional theory分类
化学化工引用本文复制引用
刘志宏,范成成,张田田,纪贤晶,陈生辉,孙霜青,胡松青..十二烷基苯磺酸钠和无机阳离子之间相互作用的密度泛函理论研究[J].物理化学学报,2016,(2):445-452,8.基金项目
The project was supported by the PetroChina Innovation Foundation, China (2015D-5006-0213) and Fundamental Research Funds for the Central Universities, China (14CX02221A,14CX06157A).中国石油科技创新基金(2015D-5006-0213)及中央高校基本科研业务费专项资金(14CX02221A,14CX06157A)资助项目 （2015D-5006-0213）
