双酚A型苯并噁嗪树酯热解的ReaxFF反应动力学模拟ThermalDecompositionofBisphenolATypeBenzocainefromReactiveDynamicsUsingtheReaxFFReactiveForceField目录TOC\o"1-2"\t"标题3,2"\h\uHYPERLINK\l"_Toc388358543"摘要PAGEREF_Toc388358543\hIHYPERLINK\l"_Toc388358544"AbstractPAGEREF_Toc388358544\hIIHYPERLINK\l"_Toc388358545"引言PAGEREF_Toc388358545\h1HYPERLINK\l"_Toc388358546"第一章文献综述PAGEREF_Toc388358546\h2HYPERLINK\l"_Toc388358547"1.1酚醛树脂的发展介绍PAGEREF_Toc388358547\h2HYPERLINK\l"_Toc388358548"1.1.1酚醛树脂的现状PAGEREF_Toc388358548\h2HYPERLINK\l"_Toc388358549"1.1.2改性酚醛树脂PAGEREF_Toc388358549\h2HYPERLINK\l"_Toc388358550"1.2苯并噁嗪树脂简介PAGEREF_Toc388358550\h3HYPERLINK\l"_Toc388358551"1.2.1苯并噁嗪的发现PAGEREF_Toc388358551\h3HYPERLINK\l"_Toc388358552"1.2.2苯并噁嗪树脂特点PAGEREF_Toc388358552\h4HYPERLINK\l"_Toc388358553"1.2.3苯并树脂的研究意义PAGEREF_Toc388358553\h4HYPERLINK\l"_Toc388358554"1.2.4苯并噁嗪树脂的应用PAGEREF_Toc388358554\h5HYPERLINK\l"_Toc388358555"1.2.5苯并噁嗪树脂的固化PAGEREF_Toc388358555\h5HYPERLINK\l"_Toc388358556"1.2.6苯并噁嗪树脂热解方法研究PAGEREF_Toc388358556\h6HYPERLINK\l"_Toc388358557"1.3双酚A型苯并噁嗪树脂的研究PAGEREF_Toc388358557\h6HYPERLINK\l"_Toc388358558"1.4ReaxFF反应动力学及反应场研究PAGEREF_Toc388358558\h6HYPERLINK\l"_Toc388358559"1.5本实验的目的和意义PAGEREF_Toc388358559\h7HYPERLINK\l"_Toc388358560"第二章双酚A型苯并噁嗪树脂热解的ReaxFF动力学模拟研究PAGEREF_Toc388358560\h9HYPERLINK\l"_Toc388358561"2.1引言PAGEREF_Toc388358561\h9HYPERLINK\l"_Toc388358562"2.2双酚A型苯并噁嗪树脂模型构建的设计PAGEREF_Toc388358562\h9HYPERLINK\l"_Toc388358563"2.3双酚A型苯并噁嗪树脂分子动力学模拟PAGEREF_Toc388358563\h10HYPERLINK\l"_Toc388358564"2.3.1模拟过程遵循的原则PAGEREF_Toc388358564\h10HYPERLINK\l"_Toc388358565"2.3.2模拟实验方法PAGEREF_Toc388358565\h10HYPERLINK\l"_Toc388358566"第三章结果与讨论PAGEREF_Toc388358566\h11HYPERLINK\l"_Toc388358567"3.1反应物反应过程中成键断键分析PAGEREF_Toc388358567\h11HYPERLINK\l"_Toc388358568"3.2温度的影响PAGEREF_Toc388358568\h13HYPERLINK\l"_Toc3