含噁唑结构固化剂的分子动力学模拟研究  

Study on Curing Agent Containing Benzoxazole Groups by Using Molecular Simulation Technology

作　　者：卢晓东 贾近[2] 肖海英[2] 黄玉东[3] 张红星[4] 

机构地区：[1]山东省纤维检验局,山东济南250022 [2]哈尔滨工业大学材料科学与工程学院,黑龙江哈尔滨150001 [3]哈尔滨工业大学化工学院,黑龙江哈尔滨150001 [4]吉林大学理论化学研究所理论化学计算国家重点实验室,吉林长春130023

出　　处：《化学与粘合》2011年第5期4-6,共3页Chemistry and Adhesion

基　　金：国家自然科学基金重点项目(编号:50603004);黑龙江省杰出青年科学基金项目(编号J:C04-12)

摘　　要：首先利用分子模拟技术建立了缩水甘油醚双酚A环氧树脂/二胺基苯并唑(E/ABO)固化环氧树脂体系的简单分子模型,并利用这些模型在计算机上对树脂体系的玻璃化转变温度进行研究,同时利用实验进行验证。结果表明,利用分子模拟技术可以很好地预测环氧树脂固化体系的玻璃化转变温度;同时新开发的E/ABO环氧树脂固化体系的玻璃化转变温度分别为217℃(DSC法)和188℃(DMA法),与环氧树脂/二胺基二苯基砜(E/DDS)固化体系相比有很大的提高。The models of diglycidyl ether of bisphenol A/diaminophenylbenzoxazole （E/ABO） were established by means of molecular simulation technique. The study on the glass transition temperature of the cured epoxy resin was performed by means of the models with computer and the simulations were verifying in the experiments. The results showed that the glass transition temperature of cured epoxy resin system couht be predicted by means of molecular simulation technique and the glass transition temperatures of the developed E/ABO system were 217℃ （determined by DSC） and 188℃ （determined by DMA）. Compared to E/DDS system, it was a great improvement.

关 键 词：固化剂 分子模拟 玻璃化转变温度 

分 类 号：TQ314.256[化学工程—高聚物工业]