Freire Juan J
Departamento de Ciencias y Técnicas Fisicoquímicas, Facultad de Ciencias, Avenida de Esparta s/n, 28232 Las Rozas de Madrid, Spain.
Polymers (Basel). 2022 Dec 8;14(24):5363. doi: 10.3390/polym14245363.
Using the bond fluctuation model, we performed Monte Carlo simulations for solutions of generation 4 and 5 dendrimers with only an intermediate unit between the branching points at different concentrations, ranging from moderately dilute solutions to concentrated systems close to the melt behavior. This model may represent different real types of dendrimer families. We obtained the mean sizes, asphericities, displacement of units, scattering functions, radial distribution functions and structure factors. We compared the results obtained for the last two properties with much faster Monte Carlo simulations of point-like dendrimers using global potentials obtained through the study of binary interactions. The latter procedure provided good reproductions of these properties but failed in the reproduction of the scattering functions in the range of higher concentrations. In this range, the scattering function cannot be described as the product of the structure function and the form factor, because the intensity decreases when the density of the dendrimer units becomes more homogenous.
使用键涨落模型，我们对第4代和第5代树枝状大分子溶液进行了蒙特卡罗模拟，这些树枝状大分子在不同浓度下，分支点之间仅有一个中间单元，浓度范围从中度稀溶液到接近熔体行为的浓体系。该模型可能代表不同实际类型的树枝状大分子家族。我们获得了平均尺寸、非球度、单元位移、散射函数、径向分布函数和结构因子。我们将后两个性质的结果与使用通过二元相互作用研究获得的全局势对类点状树枝状大分子进行的快得多的蒙特卡罗模拟结果进行了比较。后一种方法能很好地再现这些性质，但在较高浓度范围内无法再现散射函数。在此浓度范围内，散射函数不能描述为结构函数和形状因子的乘积，因为当树枝状大分子单元的密度变得更均匀时，强度会降低。
