Jeyranpour F, Alahyarizadeh Gh, Arab B
Engineering Department, Shahid Beheshti University, G.C., P.O. Box 1983969411, Tehran, Iran.
Engineering Department, Shahid Beheshti University, G.C., P.O. Box 1983969411, Tehran, Iran.
J Mol Graph Model. 2015 Nov;62:157-164. doi: 10.1016/j.jmgm.2015.09.012. Epub 2015 Sep 18.
Molecular dynamics (MD) simulations were carried out to predict the thermal and mechanical properties of the cross-linked epoxy system composed of DGEBA resin and the curing agent TETA. To investigate the effects of curing agents, a comprehensive and comparative study was also performed on the thermal and mechanical properties of DGEBA/TETA and DGEBA/DETDA epoxy systems such as density, glass transition temperature (Tg), coefficient of thermal expansion (CTE) and elastic properties of different cross-linking densities and different temperatures. The results indicated that the glass transition temperature of DGEBA/TETA system calculated through density-temperature data, ∼ 385-395 °K, for the epoxy system with the cross-linking density of 62.5% has a better agreement with the experimental value (Tg, ∼ 400 °K) in comparison to the value calculated through the variation of cell volume in terms of temperature, 430-440 °K. They also indicated that CTE related parameters and elastic properties including Young, Bulk, and shear's moduli, and Poisson's ratio have a relative agreement with the experimental results. Comparison between the thermal and mechanical properties of epoxy systems of DGEBA/TETA and DGEBA/DETDA showed that the DGEBA/DETDA has a higher Tg in all cross linking densities than that of DGEBA/TETA, while higher mechanical properties was observed in the case of DGEBA/TETA in almost all cross linking densities.
进行了分子动力学（MD）模拟，以预测由二缩水甘油醚双酚A（DGEBA）树脂和固化剂三亚乙基四胺（TETA）组成的交联环氧体系的热性能和力学性能。为了研究固化剂的影响，还对DGEBA/TETA和DGEBA/二乙基甲苯二胺（DETDA）环氧体系的热性能和力学性能进行了全面的比较研究，如不同交联密度和不同温度下的密度、玻璃化转变温度（Tg）、热膨胀系数（CTE）和弹性性能。结果表明，对于交联密度为62.5%的环氧体系，通过密度-温度数据计算得到的DGEBA/TETA体系的玻璃化转变温度约为385 - 395°K，与实验值（Tg，约400°K）的一致性比通过晶胞体积随温度变化计算得到的值（430 - 440°K）更好。结果还表明，与CTE相关的参数以及包括杨氏模量、体积模量、剪切模量和泊松比在内的弹性性能与实验结果有相对较好的一致性。DGEBA/TETA和DGEBA/DETDA环氧体系热性能和力学性能的比较表明，在所有交联密度下，DGEBA/DETDA的Tg均高于DGEBA/TETA，而在几乎所有交联密度下，DGEBA/TETA的力学性能更高。
