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风机叶片用PU改性乙烯基树脂热解过程的ReaxFF反应分子动力学模拟

DOI: 10.11777/j.issn1000-3304.2015.15037, PP. 1133-1142

Keywords: 风机叶片,PU改性乙烯基树脂,高温裂解,ReaxFF,反应分子动力

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Abstract:

以PU改性乙烯基树脂(polyurethane/vinylesterresin,PU/VER)为研究对象,通过反应分子动力学(reactiveforcefield,ReaxFF)力场仿真分析,从原子层面揭示其在不同反应温度下的高温裂解微观特性.对含有1395个原子的体系进行仿真计算,该体系以不同的速度升温至2800~4800K的反应温度.结果表明,PU改性所产生的O—O键最先断裂,将含C—N键的支链部分与主链分开;主链中氧桥键O—C在支链上C—N键断裂之后发生的断裂是乙烯基树脂主链断裂的主要原因,由此引发的链式反应最终导致高分子链解聚;位于主链端部的乙烯基(H2C=CH—)由于碳碳双键的解离能较高,其在3种主要的热解产物H2、CO2和C2H2的生成过程中均有参与.本文采用ReaxFF动力学方法模拟得到的小分子气体产物及其生成路径与实际试验结果相一致,这说明ReaxFF动力学方法是一种阐释有机高分子化合物热解化学反应机理的有效方法.

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