【摘要】 运用分子动力学方法模拟研究GAP粘合剂与A3、Bu-NENA、TEGDN3种含能钝感增塑剂的相容性。通过计算溶度参数,预测3种增塑剂均可与GAP相容。分析混合能量数据,发现3种增塑剂与GAP的混溶过程均放热,且A3增塑剂最易混溶。径向分布函数表明3种增塑剂依靠氢键、范德华力与GAP粘合剂产生较强的相互作用,A3增塑剂与GAP分子远程范德华作用亦比较明显。更多还原

【Abstract】 Compatibility of three systems of GAP with different plasticizers(A3,Bu-NENA,TEGDN)was simulated by means of molecular dynamics(MD)simulation.It indicated that all three systems were miscible by calculating solubility parameters.It’s all exothermic when GAP mixed with these plasticizers respectively and A3/GAP released the most heat which suggested the best blending ability between A3 and GAP.By calculating the pair correlation function,the interaction between GAP and plasticizer was clarified including hydrogen bond and strong Van der Waals’ force.Particularly,remote VDW force existed apparently between A3 and GAP.更多还原