文摘
Experimental researches stated that pentaerythritol diazido dinitrate (PDADN) may be used as an energetic plasticizer in propellants. To explore whether PDADN is an effective energetic additive of the nitrocellulose/nitroglycerin (NC/NG) double-base propellant, in this study, various NC/NG/PDADN composites were constructed and investigated using the density functional theory and molecular dynamic methods. Results show that when the content of PDADN is less than about 20%, PDADN can increase the interactions between NC and NG and improve the mechanical properties of NC/NG; but when the content exceeds 20%, the interactions between NC and NG are weakened and the mechanical properties decrease. The composite with a mass ratio of 72.5/22.6/5.0 (NC/NG/PDADN) has the optimal mechanical properties. However, PDADN in this formula does not improve the energy output. As a whole, PDADN can be used as a plasticizer, but not an effective energetic plasticizer of NC/NG. This investigation provides a theoretical evaluation of using PDADN as an additive in the double-base propellant and gives a practical guidance for designing the NC/NG/PDADN formula. POLYM. COMPOS., 38:192–198, 2017.