CAJ | 학술논문

采用密度泛函理论中的B3LYP方法，在6－31＋G（d）水平上对阴－非离子型表面活性剂正辛醇聚氧乙烯醚羧酸盐进行了几何构型优化，并考察了其与不同阳离子（ Na＋， Ca2＋）之间的相互作用。量化计算结果表明：1）该表面活性剂的阴离子基团与阳离子结合时稳定构型均为2∶1型，即极性头中两个氧原子与阳离子发生稳定结合，并且非离子基团与Na＋离子的结合能远小于阴离子基团与Na＋离子的结合能；2）阳离子对表面活性剂电荷分布的影响主要集中在极性头中的原子、与极性头相连的α－亚甲基以及乙氧基中距离极性头最近的氧原子上；3）在静电相互作用下，表面活性剂在胶束中交错排列，形成稳定的镶嵌结构，且电荷分布在阳离子影响下保持动态平衡，在宏观上表现出耐盐性能。
채용밀도범함이론중적B3LYP방법，재6－31＋G（d）수평상대음－비리자형표면활성제정신순취양을희미최산염진행료궤하구형우화，병고찰료기여불동양리자（ Na＋， Ca2＋）지간적상호작용。양화계산결과표명：1）해표면활성제적음리자기단여양리자결합시은정구형균위2∶1형，즉겁성두중량개양원자여양리자발생은정결합，병차비리자기단여Na＋리자적결합능원소우음리자기단여Na＋리자적결합능；2）양리자대표면활성제전하분포적영향주요집중재겁성두중적원자、여겁성두상련적α－아갑기이급을양기중거리겁성두최근적양원자상；3）재정전상호작용하，표면활성제재효속중교착배렬，형성은정적양감결구，차전하분포재양리자영향하보지동태평형，재굉관상표현출내염성능。
The structure of Octanol polyoxyethylene ether carboxylate ( C8 E3 C ) surfactant was optimized by density functional theory ( DFT) at the B3LYP/6-13+G( d) level.Together the interaction between surfactant and cations were also studied.The results shows that:1) 2 ∶1 type pair between the anionic group of surfactant and Na+/Ca2+was formed, in which two oxygen atoms of the polar group bounded with one cation;the binding energy between the nonionic group and Na+is much small than that between the anionic group and Na+.2 ) The effect of cations on the distribution of charges of surfactants mostly concentrated on three parts,i.e.atoms in polar group,α-methylene group connected with polar group and the oxygen atom attached to theαcarbon.3) The surfactants in micelles staggered to form a stable mosaic structure driven by the electrostatic interaction.And the charge distribution maintains dynamic equilibrium under the influence of cations, which lead to excellent salt tolerance at the macro level.