通过蒙特卡罗模拟研究支化角对刚性树枝状聚合物性质的影响。

The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation.

机构信息

State Key Laboratory for Chemistry and Molecular Engineering of Medical Resources, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin, 541004, China.

Research School of Physical Science and Engineering, The Australian National University, Canberra, ACT, 0200, Australia.

出版信息

J Mol Model. 2021 Apr 30;27(5):144. doi: 10.1007/s00894-021-04767-4.

DOI:10.1007/s00894-021-04767-4

PMID:33931800

Abstract

We studied the properties of rigid dendrimers with different branching angles by means of Monte Carlo simulations on a coarse-grained level. It was found that the terminal groups of dendrimers with both rigid and flexible spacers could locate near the center of the molecule. In flexible dendrimers, the wide distribution is attributed to the back folding of flexible spacers, while in rigid dendrimers, it is caused by the branching angle effect that a branch will grow laterally due to the restriction of a non-zero branching angle. It has been established that the branching angle is a key parameter for rigid dendrimers, which can be applied to tune the properties of rigid dendrimers: decreasing branching angle is helpful to obtain dendrimers with a larger size, lower density, and more terminal groups locating at periphery.

摘要

我们通过粗粒度的蒙特卡罗模拟研究了不同分支角的刚性树枝状大分子的性质。结果发现，具有刚性和柔性间隔基的树枝状大分子的末端基团可以定位在分子的中心附近。在柔性树枝状大分子中，这种宽分布归因于柔性间隔基的反向折叠，而在刚性树枝状大分子中，则是由于分支角效应，由于非零分支角的限制，一个分支会横向生长。已经证明，分支角是刚性树枝状大分子的关键参数，可以应用于调节刚性树枝状大分子的性质：减小分支角有助于获得更大尺寸、更低密度且更多末端基团位于外围的树枝状大分子。