Abstract：
In this article, we used the numerical self-consistent field method of Scheutjens-Fleer to study the micellization of hybrid molecules consisting of one polylysine dendron with charged end groups and several linear hydrophobic tails attached to its root. The main attention was paid to spherical micelles and the determination of the range of parameters at which they can appear. A relationship has been established between the size and internal structure of the resulting spherical micelles and the length and number of hydrophobic tails, as well as the number of dendron generations. It is shown that the splitting of the same number of hydrophobic monomers from one long tail into several short tails leads to a decrease in the aggregation number and, accordingly, the number of terminal charges in micelles. At the same time, it was shown that the surface area per dendron does not depend on the number of hydrophobic monomers or tails in the hybrid molecule. The relationship between the structure of hybrid molecules and the electrostatic properties of the resulting micelles has also been studied. It is found that the charge distribution in the corona depends on the number of dendron generations G in the hybrid molecule. For a small number of generations (up to G=3), a standard double electric layer is observed. For a larger number of generations (G=4), the charges of dendrons in the corona are divided into two populations: in the first population, the charges are in the spherical layer near the boundary between the micelle core and shell, and in the second population, the charges are near the periphery of the spherical shell. As a result, a part of the counterions is localized in the wide region between them. These results are of potential interest for the use of spherical dendromicelles as nanocontainers for drug delivery.
摘要：
在这篇文章中,我们使用Scheutjens-Fleer的数值自洽场方法研究了杂合分子的胶束化，该杂合分子由一个带有带电端基的聚赖氨酸树突和几个附着在其根上的线性疏水尾巴组成。主要注意球形胶束以及确定它们可能出现的参数范围。已在所得球形胶束的大小和内部结构与疏水尾部的长度和数量之间建立了关系，以及dendron世代的数量。表明，将相同数量的疏水单体从一个长尾分裂成几个短尾导致聚集数减少，并且因此,胶束中终端电荷的数量。同时,研究表明，每个树枝的表面积不取决于杂化分子中疏水单体或尾部的数量。还研究了杂化分子结构与所得胶束的静电性质之间的关系。发现电晕中的电荷分布取决于杂化分子中树突代G的数量。对于少数世代（G=3），观察到标准的双电层。对于更多的世代（G=4），日冕中树突的电荷分为两个种群:在第一个种群中，电荷位于胶束核和壳之间边界附近的球形层中，在第二人口中，电荷靠近球形壳的外围。因此,抗衡离子的一部分位于它们之间的广阔区域中。这些结果对于使用球形树状胶束作为用于药物递送的纳米容器具有潜在的兴趣。
