受阻酚/丁腈橡胶体系的阻尼性能及分子动力学模拟  

Damping Performance and Molecular Dynamics Simulation of Hindered Phenol/Nitrile-Butadiene Rubber Systems

作　　者：杨瑞宁 吴丝竹[1] 祝静[1] 尹超 赵秀英[1] Ruining Yang;Sizhu Wu;Jing Zhu;Chao Yin;Xiuying Zhao(Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials,Beijing University of Chemical Technology,Beijing 100029,China)

机构地区：[1]北京化工大学北京市新型高分子材料制备与加工重点实验室,北京100029

出　　处：《高分子材料科学与工程》2018年第12期36-44,共9页Polymer Materials Science & Engineering

基　　金：国家自然科学基金资助项目(51473012;51320105012);国家科技支撑计划

摘　　要：以实验与分子动力学模拟方法相结合,研究了受阻酚/丁腈橡胶体系(AO-60/NBR、AO-70/NBR、AO-80/NBR)的氢键网络结构与阻尼性能之间的量化关系。红外光谱结果表明三体系中均存在分子间和分子内2种类型氢键;变温红外测试结果和高温下径向分布函数的变化分析表明分子间氢键的强度大小顺序为:AO-80/NBR>AO-70/NBR>AO-60/NBR。分子模拟所得氢键网络结构与动态力学热分析数据表明,3种体系中分子间氢键数量对阻尼性能的影响趋势相似。分子间氢键数量的增加导致分子间相互作用增大,自由体积分数降低,分子链堆砌更紧密,因而断键与成键过程中耗能增大,阻尼性能得以提升。线性回归分析中,体系的结合能与阻尼性能线性相关(R2=0.95),证明分子间氢键是提高阻尼性能的主要因素。这一系列研究将对高阻尼橡胶复合材料的研制提供一定的参考数据和理论指导。Through a combined study of molecular dynamics(MD)simulation and experiment,the quantitative relationship between the network of hydrogen bond(H-bond)and damping performance of the hindered phenol/NBR systems(AO-60/NBR,AO-70/NBR,AO-80/NBR)were explored.The Fourier transform infrared spectrometer(FT-IR)results show that there are two types of H-bonds(intermolecular and intramolecular H-bond)in three systems.Both the temperature-dependent FT-IR and radial distribution function results indicate that the sequence of intermolecular H-bond strength is AO-80/NBR>AO-70/NBR>AO-60/NBR.According to the network of H-bond obtained by MD simulation and the data from dynamic mechanical analysis,the same trend in the number of H-bonds and the damping performance of the three systems is found.The more intermolecular H-bonds leads to the increasing intermolecular interactions,the decreasing of free volume fraction,and the tighter packing of molecular chains.Moreover,the increasing of energy consumption is caused by the destruction and reconstruction of H-bond leads to the enhanced damping performance.The linear correlation(R^2=0.95)between binding energy and damping performance further confirms that the intermolecular H-bond is the main factor to determine the damping performance.These studies may provide some basic data and theoretical guidance for designing high damping rubber composites.

关 键 词：阻尼性能 氢键 分子动力学模拟 受阻酚 丁腈橡胶 

分 类 号：TQ333.7[化学工程—橡胶工业]