聚氨酯/聚丙烯酸酯阻尼材料的分子动力学模拟与实验研究

doi:10.3969/j.issn.2095-2198.2022.05.006

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通过分子动力学模拟与实验相结合的方法，研究聚氨酯/聚甲基丙烯酸乙酯（PU/PEMA）阻尼材料中氢键网络、分子间结合能等因素与材料阻尼性能之间的关系.分子动力学模拟表明：PU/PEMA体系中存在两种类型的氢键，分别是PU内部羰基与胺基之间的Type A型氢键，以及PU中胺基与PEMA中羰基的Type B型氢键.随着PEMA比例的增加，聚合物体系的自由体积分数下降，结合能也逐步降低，同时体系中Type B型氢键数量增加，Type A型氢键数量减少.当PU与PEMA质量比为7∶3时，体系中氢键个数达到最大值，并通过红外光谱分析证实了体系中氢键网络的存在.动态力学分析结果表明:PU/PEMA质量比为9∶1时的阻尼材料具有IPN体系最高的阻尼峰值051；当PU/PEMA质量比为6∶4时，材料的有效阻尼温域达到992 ℃.根据结合能的计算结果和对氢键的统计分析可得Type A型氢键对分子链的束缚能力强于Type B型，并且Type A型氢键是影响阻尼峰值的主要因素，而Type B型氢键则有益于拓宽材料的有效阻尼温域.

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关键词: 分子动力学模拟')" href="#">

分子动力学模拟阻尼材料聚氨酯聚甲基丙烯酸乙酯

Abstract:

The relationship between the hydrogen bond network,intermolecular binding energy as well as other factors in the polyurethane/polyethyl methacrylate (PU/PEMA) damping material and the damping properties of the material was studied by means of molecular dynamics simulation and experimental verification.The results of the molecular dynamics simulations revealed that there were two types of hydrogen bonds in the PEMA/PU damping material.They were “Type A” hydrogen bond between the carbonyl group in PU and the amine group,and “Type B” hydrogen bond between the amine group in PU and the carbonyl group in PEMA.As the ratio of PEMA increased,the free volume fraction of the system decreased,and the binding energy also declined gradually.At the same time,the number of Type B hydrogen bonds in the system increased and the number of Type A hydrogen bonds decreased.When the mass ratio of PU to PEMA was 7∶3,the number of hydrogen bonds in the system reached the maximum value,and the existence of the hydrogen bond network in the system was confirmed by infrared spectroscopy.The results of dynamic mechanical analysis showed that the damping peak value of the material reached the maximum value of 051 when the mass ratio of PU to PEMA was 9∶1,and the effective damping temperature range of the material reached 992 ℃ when the ratio of PU to PEMA was 6∶4.According to the calculation results of the binding energy and the statistical analysis for hydrogen bonds,it could be concluded that Type A hydrogen bonds have stronger binding ability to molecular chains than Type B hydrogen bonds.Type A hydrogen bonds are the main factor affecting the damping peak value,while Type B hydrogen bonds are beneficial to broaden the effective damping temperature range of the material.

Key words: molecular dynamics simulation')" href="#">

molecular dynamics simulation damping material polyurethane poly(ethyl methacrylate)

出版日期: 2022-10-30 发布日期: 2024-03-22 整期出版日期: 2022-10-30

ZTFLH:

TB39

基金资助:

沈阳市中青年科技创新人才项目（RC200415）；中国-西班牙材料联合实验室项目(2022JH210700005)

通讯作者: 马驰

作者简介: 王颖（1996—），女，江苏镇江人，硕士研究生在读，主要从事复合材料的分子动力学研究.

引用本文:

王颖马驰焦健健耿雪汤增朱菁萱.

聚氨酯/聚丙烯酸酯阻尼材料的分子动力学模拟与实验研究 [J]. 沈阳化工大学学报, 2022, 36(5): 420-427.
WANG Ying MA Chi JIAO Jian-jian GENG Xue TANG Zeng ZHU Jing-xuan.

Molecular Dynamics Simulation and Experimental Verification on PU/PEMA Damping Materials . Journal of Shenyang University of Chemical Technology, 2022, 36(5): 420-427.

链接本文:

https://xuebao.syuct.edu.cn/CN/10.3969/j.issn.2095-2198.2022.05.006 或 https://xuebao.syuct.edu.cn/CN/Y2022/V36/I5/420

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