位阻效应对受阻酚杂化体系阻尼机理的影响
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摘要
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.
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.
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.
引文
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[15] Wu C. Cooperative behavior of poly(vinyl alcohol) and water as revealed by molecular dynamics simulations[J]. Polymer, 2010, 51: 4452.
[2] Wu C, Otani Y, Namiki N, et al. Dynamic properties of an organic hybrid of chlorinated polyethylene and hindered phenol compound[J]. J. Appl. Polym. Sci., 2010, 82: 1788.
[3] Wu C, Yamagishi T, Nakamoto Y, et al. Organic hybrid of chlorinated polyethylene and hindered phenol. I. Dynamic mechanical properties[J]. J. Polym. Sci. Pol. Phys., 2001, 38: 2285.
[4] Qiao B, Zhao X, Yue D, et al. A combined experiment and molecular dynamicssimulation study of hydrogen bonds and free volume in nitrile-butadiene rubber/hindered phenol damping mixtures[J]. J. Mater. Chem., 2012, 22: 12339.
[5] Xu K, Zhang F, Zhang X, et al. Molecular insights into the damping mechanism of poly(vinyl acetate)/hindered phenol hybrids by a combination of experiment and molecular dynamics simulation[J]. Rsc Adv., 2015, 5: 4200.
[6] Song M, Zhao X, Chan T W, et al. Microstructure and dynamic properties analyses of hindered phenol AO-80/nitrile-butadiene rubber/poly(vinyl chloride): a molecular simulation and experimental study[J]. Macromol. Theor. Simul., 2015, 24: 41.
[7] Xu K, Zhang F, Zhang X, et al. Molecular insights into hydrogen bonds in polyurethane/hindered phenol hybrids: evolution and relationship with damping properties[J]. J. Mater. Chem. A, 2014, 2: 8545.
[8] Fan D Z, Du J F, Zhang L L. Molecular simulation of shale gas adsorption onto II kerogen organic matter[J]. J. At. Mol. Phys., 2018, 35: 537 (in Chinese) [范德赞, 杜建芬, 张玲玲. 页岩气在II 型干酪根有机质中吸附的分子模拟[J]. 原子与分子物理学报, 2018, 35: 537]
[9] Zhang J H, Chen J X, Gu F, et al. Molecular dynamics study of the effect of surface defect on Young’s modulus of silicon nanowires [J]. J. At. Mol. Phys., 2018, 35: 341 (in Chinese) [张加宏, 陈剑翔, 顾芳, 等. 分子动力学研究表面缺陷对硅纳米线杨氏模量的影响 [J]. 原子与分子物理学报, 2018, 35: 341]
[10] Yin X, Liu C, Lin Y, et al. Influence of hydrogen bonding interaction on the damping properties of poly(n‐butyl methacrylate)/small molecule hybrids[J]. J. Appl. Polym. Sci., 2015, 132: 41954.
[11] Sun H. COMPASS: An ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds[J]. J. Phys. Chem. B, 1998, 102: 7338.
[12] Khalili M, Liwo A, Jagielska A, et al. Molecular dynamics with the united-residue model of polypeptide chains. II. langevin and berendsen-bath dynamics and tests on model á-helical systems[J]. J. Phys. Chem. B, 2005, 109: 13798.
[13] Ma X, Zhu W, Xiao J, et al. Molecular dynamics study of the structure and performance of simple and double bases propellants[J]. J. Hazard. Mater., 2008, 156: 201.
[14] Solimannejad M, Alkorta I. Competition between nonclassical hydrogen-bonded acceptor sites in complexes of neutral AH2 Radicals (A = B, Al, and Ga): A theoretical investigation[J]. J. Phys. Chem. A, 2006, 110: 10817.
[15] Wu C. Cooperative behavior of poly(vinyl alcohol) and water as revealed by molecular dynamics simulations[J]. Polymer, 2010, 51: 4452.