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化工学报  2015 

丙炔基双酚A醚硼聚合物热解过程的ReaxFF分子动力学模拟

DOI: 10.11949/j.issn.0438-1157.20141087, PP. 1557-1564

Keywords: 丙炔基聚合物,,热解,ReaxFF,分子动力学模拟

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Abstract:

聚合物的热解过程涉及的化学反应较为复杂,难以通过测试表征的手段深入探究其机理。本研究在实验表征的基础上,结合ReaxFF分子动力学(ReaxFF-MD)模拟方法,研究了丙炔基双酚A醚硼聚合物(PB)的热解过程。通过观察升温过程中PB的结构变化,可得到其热解过程中的断键顺序。此外,采用ReaxFF-MD模拟,其研究结果不仅验证了实验中热重-红外光谱联用(TG-FTIR)分析所得的PB热解生成小分子的主要组成为CH4、H2O、H2和CO,并且通过追踪上述小分子的生成过程可得到其主要的生成途径。以上研究结果表明,ReaxFF-MD模拟方法不仅有助于理解PB聚合物的热解机理,直观地反映出其热解产物生成途径,而且对聚合物耐热性能的研究有所借鉴。

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