Self-Assembly of Lysine-Based Dendritic Surfactants Modeled by the Self-Consistent Field Approach,Langmuir

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Self-Assembly of Lysine-Based Dendritic Surfactants Modeled by the Self-Consistent Field Approach
Langmuir ( IF 3.7 ) Pub Date : 2018-01-17 00:00:00 , DOI: 10.1021/acs.langmuir.7b03825
O. V. Shavykin ₁ , F. A. M. Leermakers ₂ , I. M. Neelov _{1,

3} , A. A. Darinskii _{1,

3}

Affiliation

Implementing a united atom model, we apply self-consistent field theory to study structure and thermodynamic properties of spherical micelles composed of surfactants that combine an alkyl tail with a charged lysine-based dendritic headgroup. Following experiments, the focus was on dendron surfactants with varying tail length and dendron generations G0, G1, G2. The heads are subject to acetylation modification which reduces the charge and hydrophilicity. We establish a reasonable parameter set which results in semiquantitative agreement with the available experiments. The critical micellization concentration, aggregation number, and micelle size are discussed. The strongly charged dendronic surfactants micelles are stable for generation numbers G0 and G1, for progressively higher ionic strengths. Associates of G2 surfactants are very small and can only be found at extreme surfactant concentration and salt strengths. Micelles of corresponding weaker charged acetylated variants exist up to G2, tolerate significantly lower salt concentrations, but lose the spherical micelle topology for G0 at high ionic strengths.

中文翻译：

通过自洽场方法建模的基于赖氨酸的树状表面活性剂的自组装

实施一个统一的原子模型，我们应用自洽场论来研究由表面活性剂组成的球形胶束的结构和热力学性质，这些表面活性剂将烷基尾部与带电荷的赖氨酸基树突状头基结合在一起。在实验之后，重点是具有不同尾巴长度和树突生成G 0，G 1，G 2的树突表面活性剂。对头部进行乙酰化修饰，以减少电荷和亲水性。我们建立了一个合理的参数集，该参数集与可用的实验产生了半定量的一致性。讨论了临界胶束化浓度，聚集数和胶束大小。带强电荷的树突状表面活性剂胶束对于代数G是稳定的0和G 1，以实现更高的离子强度。联营ģ 2表面活性剂是非常小的，并且只能在极端表面活性剂浓度和盐强度被发现。相应的带电较弱的乙酰化变体的胶束存在到G 2为止，可耐受较低的盐浓度，但在高离子强度下会失去G 0的球形胶束拓扑。

更新日期：2018-01-17

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