Density functional theory and molecular dynamic investigations on the energetic and mechanical properties of nitrocellulose/nitroglycerin/pentaerythritol diazido dinitrate composites

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. © 2015 Society of Plastics Engineers