%0 Journal Article
%T 位阻效应对受阻酚杂化体系阻尼机理的影响<br>The influence of steric effect on the damping mechanism of hindered phenol based hybrid systems
%A 胡乔曼
%A 徐康茗
%J 原子与分子物理学报
%D 2019
%X 针对尚未解决的受阻酚结构变化与杂化体系阻尼机理间关系的问题，本文采用分子动力学模拟方法构建了三种受阻程度不同的受阻酚/聚合物杂化体系，从理论上探讨了位阻效应对阻尼机理的影响。对体系氢键相互作用、结合能、相对自由体积及扩散系数进行模拟分析表明，位阻效应对受阻酚分子内氢键相互作用有显著的弱化效果，可减少小分子团聚倾向，有利于小分子与聚合物分子间氢键相互作用的形成.但是，过高的位阻对小分子运动有阻碍作用，不利于小分子与聚合物形成强烈的氢键键合，也即不利于杂化体系阻尼性能的提高。因此，如何选择受阻程度适中的受阻酚是制备高阻尼杂化材料的一关键要素。<br>To explore the relationship between structure evolution of hindered phenol and damping mechanism of hybrid systems, three hindered phenol/polymer systems with different hindered degrees were constructed by molecular dynamics simulation in this paper. The number of hydrogen bonding, binding energy, fractional free volume and diffusion coefficient of the hybrid systems were analyzed in theory. The results showed that steric effect has a significant weakening influence on the intramolecular hydrogen bond of hindered phenol, which could reduce the reunion of hindered phenol and thus benefit for the formation of intermolecular hydrogen bond between hindered phenol and polymer. However, high steric resistance could hinder the motion of hindered phenol, which is not benefit for the formation of strong intermolecular hydrogen bond, and thus not benefit for the improvement of damping property. Therefore, in order to prepare hindered phenol based hybrid materials with high damping property, the selection of hindered phenol with moderate hindered degree is one of the key factors.
%K 位阻效应 受阻酚 分子动力学模拟 阻尼机理&lt
%K br&gt
%K Steric effect
%K Hindered phenol
%K Molecular dynamics simulation
%K damping mechanism
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=18096&flag=1