After carefully analyzing the Kamlet–Jacobs (K–J) equations and the structural traits of well-known explosives, hexahydro-1,3,5-trinitro-1,3,5-triazin (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and hexanitrohexaazaisowurtizitane (CL-20), diverse nitramine explosives including linear (Models IAn, IBn, and ICn), cyclic (Model IIn), and caged (Models IIIAn and IIIBn) molecules were designed by incorporating various number (n) of −CH₂NNO₂– structural unit and studied using the B3LYP/6-31G* and B3PW91/6-31G** methods of the density functional theory. Computational results show that all of the energetic parameters, that is, density (ρ), detonation velocity (D), and detonation pressure (P), follow the order of IIIBn > IIIAn > IIn > IAn > IBn > ICn. With the increasing n, the D and P of linear nitramines eventually keep stable. This clearly indicates that elongating the chain length (e.g., polymerization) brings little or even negative benefit in boosting the explosive properties. The oxygen balance and the K–J equation parameter ϕ both have a significant influence on the detonation properties. Caged compound IIIA2 has not only comparable energetic properties but also better sensitivity and thermal stability than CL-20.

Molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations were performed to investigate the compatibility and mechanical properties of GAP (glycidyl azido polymer, an azido binder) and DIANP (1,5-diazido-3-nitrazapentane, an azido plasticizer). To determine the appropriate simulated chain length (n) of GAP, the solubility parameter (δ) was examined with n = 5, 10, 20, 30, and 40. The obtained δ decreases with the increasing n and when n reaches to 20, δ changes little and gives good agreement with the experimental data. Considering the computational costs, the chain length of GAP was selected to be 20. Then a series of blending systems of GAP (n = 20) and DIANP with mass ratios of 78.4/21.6 (I), 57.7/42.3 (II), and 37.7/62.3 (III) were constructed and studied. Results of solubility parameters, Flory–Huggins interaction parameters, blend binding energy distributions and mesoscopic morphologies all show that GAP and DIANP have good miscibility with each other. Compared with the mechanical properties of the pure GAP, it is found that addition of DIANP can enhance the plastic properties of GAP and the blend II has the best tenacity and ductility.