Exploring aliphatic nitro azides for plasticizers: a combined DFT and MD investigation

Abstract

Nitro azide plasticizers have been attracting more and more attention due to their excellent performance. To search for new and promising nitro azides for plasticizers, in this work, a systematic theoretical investigation was performed using the density functional theory (DFT) and molecular dynamics (MD) methods. In the first part, a series of aliphatic nitro azides (M1–M8) were designed and studied using the DFT method. The results show M2–M8 all possess high chemical and thermal stabilities. As a plasticizer, it should have not only a good stability but also the ability to improve the mechanical properties of composites. Therefore, in the second part, M2 was taken as an example to explore the plasticizing effect of nitro azides on GAP, an attractive azide binder. GAP/M2 composites with the mass ratios of 77.5/22.5 (I), 56.4/43.6 (II), and 36.5/63.5 (III) were constructed and simulated using the MD method. Results show that M2 has a good compatibility with GAP and can effectively improve the mechanical properties of GAP, which suggests M2 is a promising plasticizer of GAP. Based on the similar structures of M2–M8, M3–M8 may also be a promising plasticizers of GAP and are worth further experimental investigations.