计算机模拟高温下温度波动对简化环氧分子结构参数的影响

SIMULATION OF SIMPLIFIED EPOXY MOLECULES IN TEMPERATURE FLUCTUATION AT 400K

对４００Ｋ下简化环氧分子结构的键长、键角、四原子扭转角及非键合原子间距离等结构参数在微小温度波动时进行动态模拟，分析了这些结构参数在该条件下的变形刚性。

Based on the structure of tetraglycidyldiaminodiphenylmethane(TGDDM),series of simplified epoxy molecules are constructed by substituting the hydrogens at phenyls with side groups or segment between two phenyls with different sub structures in this paper.Parameters of these molecules such as bond length,bond angle,torsion angle and non bonded distance in the temperature fluctuation at 400K are simulated dynamicly. The change in the temperature fluctuation of these parameters are analyzed.The stabilities of these molecules characterized by parameters mentioned above are also discussed.The conclusion showed that the CO substructures between two phenyls are the best for the stability of molecules based on TGDDM.