Computer Simulations of Silicon-Containing Dendrimers As an Effective Method for Studying the Effect of Dendritic Macromolecular Structure on Their Behavior in Solutions, Melts, and at Interfaces

IF 0.4 4区 物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY
A. O. Kurbatov, N. K. Balabaev, E. Yu. Kramarenko
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引用次数: 0

Abstract

Dendrimers, hyperbranched molecules with a regular treelike structure, belong to a relatively new class of polymeric materials. They are attracting increasing interest due to unique properties determined by their structural features. To date, a complete fundamental understanding of the structure–property relationship of these unusual objects has not yet been achieved. Computer simulation, based on the molecular dynamics method using an atomistic approach, serves as an effective research method, providing detailed information on the intramolecular structure of dendrimers, the nature of intermolecular interactions, and their response to external influences. This article presents an overview of the advances in theoretical and experimental studies of the conformational behavior of dendrimers. The primary focus is on approaches to computer modelling of dendrimers and the results obtained in our studies of silicon-containing dendrimers, specifically polybutylcarbosilane and polysiloxane dendrimers, in solutions, melts, and at interfacial boundaries. The choice of these objects is due to the absence of groups with specific interactions in their structure, making them promising model systems for identifying general patterns of how the regular treelike structure of dendrimers influences their equilibrium and dynamic properties. The results obtained can be used for the targeted development of new materials based on dendrimers.

Abstract Image

含硅树状大分子的计算机模拟是研究树状大分子结构对其在溶液、熔体和界面中的行为影响的有效方法
树状大分子是一种具有规则树状结构的超支化分子,属于一类相对较新的聚合材料。由于其结构特征所决定的独特性能,它们正吸引着越来越多的兴趣。迄今为止,对这些不寻常物体的结构-性质关系的完整基本理解尚未实现。基于分子动力学方法的计算机模拟是一种有效的研究方法,可以提供树状大分子分子内结构、分子间相互作用的性质及其对外部影响的响应的详细信息。本文综述了树状大分子构象行为的理论和实验研究进展。主要的重点是树状大分子的计算机建模方法,以及我们在溶液、熔体和界面边界中对含硅树状大分子,特别是聚丁基碳硅烷和聚硅氧烷树状大分子的研究中获得的结果。选择这些对象是由于在其结构中缺乏具有特定相互作用的基团,使它们成为有希望的模型系统,用于识别树状大分子的规则树状结构如何影响其平衡和动态特性的一般模式。所得结果可用于有针对性地开发基于树枝状大分子的新材料。
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来源期刊
Moscow University Physics Bulletin
Moscow University Physics Bulletin PHYSICS, MULTIDISCIPLINARY-
CiteScore
0.70
自引率
0.00%
发文量
129
审稿时长
6-12 weeks
期刊介绍: Moscow University Physics Bulletin publishes original papers (reviews, articles, and brief communications) in the following fields of experimental and theoretical physics: theoretical and mathematical physics; physics of nuclei and elementary particles; radiophysics, electronics, acoustics; optics and spectroscopy; laser physics; condensed matter physics; chemical physics, physical kinetics, and plasma physics; biophysics and medical physics; astronomy, astrophysics, and cosmology; physics of the Earth’s, atmosphere, and hydrosphere.
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