External electric field induced conformational change and improved stability for series of energetic pentazole anion salts: A theoretical study
The structural features, energetic characteristics, and dynamics behaviors for series of pentazole anion salts under various intensities of external electric field (0.0-0.5 V/Å) were investigated by molecular dynamics simulations. The results show that there exist significant conformational changes for (NH4)N5 in 0.2 V/Å and [N(CH3)4]N5 in 0.5 V/Å. The sudden conformational changes resulted in sudden changes in energetic properties, dynamics behaviors, and so on. The comprehensive analysis on N-N bond length distribution, potential energy and cohesive energy density indicates that external electric field can improve thermodynamics stability. The analysis on diffusion behavior suggests that external electric field restrict the diffusion of N5- anion. Our studies innovatively introduced external electric field by Perl script and provide a new avenue to tune and improve the performances of energetic materials by external electric field.