DIANP对NC溶塑作用的实验与模拟

用动态流变实验和扫描电子显微镜观察对比研究了1,5-二叠氮-3-硝基氮杂戊烷(DIANP)和硝化甘油(NG)溶塑硝化纤维素(NC)的速率和效果,用分子动力学模拟方法对DIANP、NG、NC的溶度参数和DIANP、NG在NC中的扩散系数进行了模拟计算,采用介观动力学模拟方法得到了NC/DIANP和NC/NG共混体系的介观形貌。结果表明,与NG相比,DIANP溶塑NC速率较快,二者在NC中的扩散系数分别为1.39×10~(-10)m~2·s~(-1)和2.24×10~(-10)m~2·s~(-1)。相对于NG,DIANP溶塑效果更好,两种共混体系的显微形貌特征与介观动力学模拟结果具有很高的一致性。溶度参数计算结果表明,DIANP的分子间作用力大小与NC较为相似,而NG溶度参数的范德华力和静电力分量所占的比例与NC接近。

Experiment and Simulation on Plastication of NC by DIANP

The rate and quality of plasticizing for 1,5-diazido-3-nitrazapentane (DIANP) and nitroglycerine (NG) on nitrocellulose (NC) were compared using dynamic rheology and scanning electron microscope technologies. The solubility parameters of DIANP, NG and NC, and diffusion coefficients of DIANP and NG in NC matrix were calculated by molecular dynamics simulations. Meanwhile, the mesoscopic structure of NC/DIANP and NC/ NG blend systems were established by mesoscopic dynamics simulations. Results show that DIANP has a larger diffusion coefficient (2.24×10^-10 m²·s^-1) than that of NG (1.39×10^-10 m²·s^-1) in NC matrix. Compared with NC,DIANP has a better plasticizing quality . The microscopic structures of the two blend systems above are in good agreement with the mesoscopic dynamics simulations results. Besides, the theoretical results of solubility parameters reveal that DIANP and NG have similar intermolecular force, whereas NG has almost the same type of intermolecular force with NC.