Bhardwaj Shelly, Kumar Amit
Theory & Simulation Laboratory, Department of Chemistry, Jamia Millia Islamia (A Central University), New Delhi 110025, India.
Polymers (Basel). 2024 Jul 5;16(13):1918. doi: 10.3390/polym16131918.
This review utilizes an optimized Rouse-Zimm discrete hydrodynamic model and the preaveraged Oseen tensor, which accurately consider hydrodynamic interactions to study model dendrimers. We report the analytical theories that have been previously developed for the creation of generalized analytical models for dendrimers. These generalized theories were used to assess the conformational and dynamical behavior of the dendrimers. By including stiffness in the bonds, the neglect of excluded volume interactions may be somewhat offset. This is true at least in the case of short spacers. While the topological limitations on the directions and orientations of the individual bond vectors in dendrimers implement semiflexibility, the intensity of these contacts was determined by the potential geometric orientations of the bonds, and later on the excluded volume interactions in dendrimers, which were described in terms of the effective co-volume between nearest non-bonded monomers and modeled using the delta function pseudopotential. With the aid of the models developed, the authors condensed various conformational and dynamic properties of dendrimers that depend on their degree of semiflexibility and the strength of the excluded volume. These analyses came to the conclusion that the flexible dendrimer in one limit and the earlier described freely rotating model of dendrimers in the other constitute a highly generalized way of capturing a wide range of conformations in the developed mathematical model in dendrimers.
本综述采用了优化的Rouse-Zimm离散流体动力学模型和预平均奥森张量，它们精确地考虑了流体动力学相互作用来研究模型树枝状大分子。我们报告了先前为创建树枝状大分子的广义分析模型而开发的分析理论。这些广义理论被用于评估树枝状大分子的构象和动力学行为。通过在键中引入刚性，排除体积相互作用的忽略可能会在一定程度上得到弥补。至少在短间隔基团的情况下是如此。虽然树枝状大分子中各个键向量的方向和取向的拓扑限制实现了半柔性，但这些接触的强度由键的潜在几何取向决定，随后由树枝状大分子中的排除体积相互作用决定，排除体积相互作用是根据最近的非键合单体之间的有效共体积来描述的，并使用δ函数赝势进行建模。借助所开发的模型，作者总结了树枝状大分子的各种构象和动态性质，这些性质取决于它们的半柔性程度和排除体积的强度。这些分析得出的结论是，一方面的柔性树枝状大分子和另一方面先前描述的树枝状大分子的自由旋转模型，构成了在已开发的树枝状大分子数学模型中捕捉广泛构象的一种高度通用的方式。
