宇航材料工艺2018，Vol.48Issue(1)：30-36,7.DOI:10.12044/j.issn.1007-2330.2018.01.006
一种酚醛树脂模型化合物热解反应的密度泛函理论研究及实验验证
Pyrolysis Reactions of One Model Compound of Phenolic Resin Using Density Functional Theory and Experimental Validation
陈治宇 1胡宏林 1余瑞莲 1孟志忠 2冯志海1
作者信息
- 1. 航天材料及工艺研究所,先进功能复合材料技术重点实验室,北京 100076
- 2. 华南理工大学,广州510006
- 折叠
摘要
Abstract
O-o'methylene bridge is one of primary linkage among phenol-formaldehyde resins structure units.Pyrolysis mechanism of the 2BHM as a model compound was investigated by using density functional theory B3LYP methods at 6-311G(d,p) level in Gaussian 09 package.Six kinds of paths of pyrolysis reactions were designed,and the equilibrium geometries of the reactants,transition states and products of every reaction path were optimized,and the transition states were checked using IRC method.The standard kinetics parameters of every path were calculated.The calculation results show that Path3 are the major reaction channels and the corresponding products are phenol and o-cresol.Product of all path include phenol,and the CO2 generates more easily than CO.Pyrolysis experiment results show that phenol content is the highest,and no CO is formed.This shows that the calculation results are basically identical to the experimental results,at the same time also shows that the application of quantum chemistry calculation theory to study the pyrolysis mechanism of phenolic resin is a kind of effective research method.关键词
酚醛树脂/模型化合物/2BHM/热解反应/密度泛函理论Key words
Phenolic resin/Model compound/2BHM/Pyrolysis reaction/Density functional theory分类
化学化工引用本文复制引用
陈治宇,胡宏林,余瑞莲,孟志忠,冯志海..一种酚醛树脂模型化合物热解反应的密度泛函理论研究及实验验证[J].宇航材料工艺,2018,48(1):30-36,7.
