【摘要】 在改进的Ginder-Epstein模型下,通过变动模型参数V2,0来表示对过苯胺黑聚合物施压,采用分子动力学模拟方法,计算了不同压强下n型极化子的迁移率.结果表明从零压增加到9.3 GPa,极化子迁移率先增加后减小,迁移率达到最大值约370 cm2/(V.s),饱和压强值在4～5 GPa之间.计算结果与实验上观察到的随压力增大聚合物电导率增高直至饱和的现象相吻合,确认了聚合物的极化子导电机制.更多还原

【Abstract】 Mobility of an n-type polaron in the pernigraniline-base polymer under different pressure was investigated on the basis of an extended Ginder-Epstein model,in which parameter V2,0 was varied to stand for pressure.The results showed that when pressure was increased up to 9.3 GPa,mobility of the polaron increased firstly and then decreased,and the saturated value was between 4.0 and 5.0 GPa.The results agreed with the experimental observations that electrical conductivity was increasing with applied pressure until a saturated value.The present theory supports polaron-conduction mechanism for the polymer.更多还原