不同固化剂对环氧树脂玻璃化温度影响的分子动态模拟研究  

Effect of hardeners with different structure on glass transition temperature of cured epoxy resins: A molecular dynamic simulation approach

作　　者：李楚新[1] 吴超富[1] 徐伟箭[1] 

机构地区：[1]湖南大学化学化工学院高分子研究所

出　　处：《热固性树脂》2006年第6期29-31,共3页Thermosetting Resin

摘　　要：提出了一个分子动态模拟方法研究环氧树脂玻璃化转变温度(Tg)随固化剂结构变化。首先,建立了固化环氧树脂的一些简单分子模型;然后是一个分子动态模拟(MD)被重复执行。用模拟得到的数据作V-T关系曲线,用曲线上的转折点确定Tg的值。该模拟值与计算值有很好的吻合,尽管与实验值有较大的偏差,固化剂对Tg的影响可以用MD模拟定性得到。所提出的方法对于开发具有提高固化效果的固化剂有潜在的意义。In this work, a methodology was developed to investigate how glass transition temperature （Tg） of cured epoxy resins varied with different hardeners. Several simple models of cured epoxy resins were firstly constructed; Then a routine molecular dynamic simulation （MD） on said models was performed repeatedly. By plotting a V - T curve with the data from MD, Tg was determined, which was compared well with calculated values and could qualitatively explain the effect of structure on glass transition of amine crosslinked epoxies although its absolute value having a big deviation from experimental results. The developed methodology had a potential to significantly impact on the design and development of new hardeners with improved curing effect.

关 键 词：固化剂 环氧树脂 分子动态模拟 玻璃化温度 

分 类 号：TQ323.5[化学工程—合成树脂塑料工业]