雙酚A型苯并恶嗪树酯热解的ReaxFF反应动力学模拟毕业专业论文.docVIP

双酚A型苯并噁嗪树酯热解的ReaxFF反应 动力学模拟 Thermal Decomposition of Bisphenol A Type Benzocaine from Reactive Dynamics Using the ReaxFF Reactive Force Field 目 录 摘要 I Abstract II 引 言 1 第一 2 1.1 酚醛树脂的发展介绍 2 1.1.1 酚醛树脂的现状 2 1.1.2 改性酚醛树脂 2 1.2 苯并噁嗪树脂简介 3 1.2.1 苯并噁嗪的发现 3 1.2.2 苯并噁嗪树脂特点 4 1.2.3 苯并树脂的研究意义 4 1.2.4 苯并噁嗪树脂的应用 5 1.2.5 苯并噁嗪树脂的固化 5 1.2.6 苯并噁嗪树脂热解方法研究 6 1.3 双酚A型苯并噁嗪树脂的研究 6 1.4 ReaxFF反应动力学及反应场研究 6 1.5 本实验的目的和意义 7 第二A型苯并噁嗪树脂热解的ReaxFF动力学模拟研究 9 2.1 引言 9 2.2 双酚A型苯并噁嗪树脂模型构建的设计 9 2.3 双酚A型苯并噁嗪树脂分子动力学模拟 10 2.3.1 模拟过程遵循的原则 10 2.3.2 模拟实验方法 10 第三 11 3.1 反应物反应过程中成键断键分析 11 3.2 温度的影响 13 3.3 主要产物的生成机理分析 14 3.3.1 产物H2O的生成机理分析 16 3.3.2 产物H2的生成机理分析 18 3.3 碳团簇 20 3.4 双酚A型苯并噁嗪树脂残炭率分析 23 结 论 24 致 谢 25 参考文献 26 双酚A型苯并噁嗪树酯热解的ReaxFF反应动力学模拟 摘要：本论文中应用ReaxFF反应动力学方法对双酚双酚2O和H2为其热解反应的主要产物，CH4、NH3、CO等小分子产物。当反应温度为2500K时，产物中H2O和本课题中ReaxFF分子动力学模拟实验得出结果与文献报道真实热解结果吻合，说明ReaxFF动力学方法是在分子水平上研究苯并噁嗪化合物高温热解反应的一种有效途径。Bisphenol A Type Benzocaine from Reactive Dynamics Using the ReaxFF Reactive Force Field Abstract: This paper apply ReaxFF reaction kinetics method to simulate bisphenol a type benzocaine high-temperature pyrolysis though using computer simulation software, and researches the influence of different experimental temperature on pyrolysis products. Through data analysis, the main pyrolysis reaction is the cleavage of N and O bond of bisphenol a type benzoxazine. The H2O and H2 are the major product of pyrolysis reaction in this analysis result, and the secondary products is CH4, NH3, CO and other small molecules. When the reaction temperature reaches 2500K, the H2O and H2 content of the product are basically the same; while when the temperature reaches 2750K and 3000K, the H2 is the main product, and its content increases with temperature rise. There is three generation modes of H2 through observing its generation process, and it’s the dehydrogenation reaction of the molecules within/between molecules and hydrogen abstraction of the hydrogen free radical. In addition, in the study, the high temperature c