ZENG Xiulin①;WANG Huan②;ZHANG Changshan②;JU Xuehai②
Density functional theory (DFT) B3LYP method and 6-311G** basis set were employed to study 19 kinds of stabilizers in nitrate solid propellant, including newly developed AK2, M1M5, STAB-1, and normal aromatic amine stabilizers, such as o-nitrodiphenylamine (2-NDPA), diphenylamine (DPA), dimethyldiphenyl urea (C2), diethyl diphenyl urea (EC), and N-(2-methoxyethyl) p-nitroaniline (MENA). Calculations were conducted in acidity and basicity, dissociation energy (2.68-4.85 eV), Wiberg bond indexes (WBI) and nucleus-independent chemical shift (NICS) (32.80-49.89), and electron affinity (0.067-0.839 eV) and energy gap (3.286-5.891 eV) to verify stabilizers- nucleophilicity, molecular stability, aromaticity and the ability to attract electrons, respectively. Based on results above, the stabilizer with the best ability can be proposed.