St. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University), Kronverkskiy pr. 49, St. Petersburg 197101, Russia.
Physical Chemistry and Soft Matter, Wageningen University , 6703 HB Wageningen, The Netherlands.
Langmuir. 2018 Jan 30;34(4):1613-1626. doi: 10.1021/acs.langmuir.7b03825. Epub 2018 Jan 17.
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.
我们采用一致原子模型，应用自洽场理论研究了由带有带电赖氨酸树枝状头部的烷基尾部的表面活性剂组成的球形胶束的结构和热力学性质。实验后，重点研究了具有不同尾部长度和树枝状代 G0、G1、G2 的树枝状表面活性剂。头部经过乙酰化修饰，降低了电荷和亲水性。我们建立了一个合理的参数集，与现有的实验结果具有半定量的一致性。讨论了临界胶束浓度、聚集数和胶束尺寸。带强电荷的树枝状表面活性剂胶束在 G0 和 G1 的代数下对于不断增加的离子强度是稳定的。G2 表面活性剂的缔合物非常小，只能在极端表面活性剂浓度和盐强度下找到。相应的带弱电荷的乙酰化变体胶束存在于 G2 代，能够耐受显著更低的盐浓度，但在高离子强度下，G0 失去了球形胶束拓扑结构。
