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首页> 外文期刊>Journal of Materials Chemistry: An Interdisciplinary Journal dealing with Synthesis, Structures, Properties and Applications of Materials, Particulary Those Associated with Advanced Technology >A combined experiment and molecular dynamics simulation study of hydrogen bonds and free volume in nitrile-butadiene rubber/hindered phenol damping mixtures
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A combined experiment and molecular dynamics simulation study of hydrogen bonds and free volume in nitrile-butadiene rubber/hindered phenol damping mixtures

机译：丁腈橡胶/受阻酚阻尼混合物中氢键和自由体积的联合实验和分子动力学模拟研究

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摘要

By combining experiment and molecular simulation, in this work we have systematically elucidated the fundamental mechanism of the significantly improved damping property of nitrile-butadiene rubber (NBR) contributed by the introduction of hindered phenol (AO-80) small molecules. At the molecular level, through FTIR, ~1H-NMR and temperature-dependent FTIR, it is observed that hydrogen bonds (H-bonds) interaction exists between AO-80 small molecules and NBR polymer chains, leading to the formation of a H-bonds network structure. Meanwhile, positron annihilation lifetime spectrometer (PALS) and molecular dynamics simulation were also employed to characterize the fractional free volume for different NBR/AO-80 mixtures and it reached the minimum at the blending mass ratio of 100/60, which also possesses the largest number of H-bonds and the greatest binding energy through quantitative comparison. All of these microscopic analyses just rationalize the maximum dynamic loss factor. Therefore, it was indicated that there was an optimum ratio of rubber to hindered phenol molecules for achieving the maximum damping property. These fundamental studies are expected to provide some useful information to design and fabricate the high-performance polymeric damping materials.
机译：通过将实验和分子模拟相结合，在这项工作中，我们系统地阐明了引入受阻酚（AO-80）小分子可显着改善丁腈橡胶（NBR）阻尼性能的基本机理。在分子水平上，通过FTIR，〜1H-NMR和温度相关的FTIR，观察到AO-80小分子与NBR聚合物链之间存在氢键（H键）相互作用，从而导致H-债券网络结构。同时，用正电子an没寿命谱仪（PALS）和分子动力学模拟表征了不同NBR / AO-80混合物的自由体积分数，在混合质量比为100/60时达到最小，这也是最大的。通过定量比较得出H键的数量和最大的结合能所有这些微观分析仅使最大动态损耗因子合理化。因此，表明为了获得最大的阻尼性能，存在橡胶与受阻酚分子的最佳比例。这些基础研究有望为设计和制造高性能聚合物阻尼材料提供一些有用的信息。

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