Role of forcefield in density prediction for CHNO explosives

We compared the effectiveness of different forcefields for computing the density of CHNO explosives using crystal packing methodology. Densities obtained for 68 CHNO explosives of various sizes vary in chemical nature, contain different functionalities, and are compared with the experimental data. The predicted densities with Dreiding forcefield for 84% explosives without an aromatic ring in the structure (NonAr-Explosives) gave deviation within 5%. While the predicted densities with PCFF forcefield for 83% of explosives containing aromatic ring in the structure (Ar-Explosives) found within 4% deviation, the computed densities using various forcefields judged with experimental data indicate that choice of forcefield is crucial for precise density prediction. This study will be valuable in selecting forcefield for crystal packing calculations and directing research efforts towards the design of denser CHNO energetic materials. Please be informed that Graphical Abstract is not allowed per journal style. Thus, the graphical abstract provided was not captured.Author agrees with the comment.