Molecular dynamics simulation of TNT/ATL cocrystal morphology under different conditions.

contextMolecular dynamics simulations were performed to investigate the growth morphology of TNT/ATL cocrystal (in a 1:1 M ratio) which is formed by the intermolecular interactions between ATL (1-amino-1,2,3-triazole, a new energetic material) and TNT (2,4,6-trinitrotoluene, a traditional explosive) in vacuum and various solvents. The attachment energies for four crystal planes (020, 011, 100, and 11

methodsTNT/ATL cocrystal morphologies in vacuum and different solvents and temperatures were obtained by COMPASS force field and MAE (modified attachment energy) model, which considers the direct impact of intermolecular interactions on crystal morphology via the molecular dynamics simulation at Materials Studio 7.0 platform. The geometry optimization using fine precision with a 1.55-nm cutoff distance was performed with Forcite module, incorporating Ewald summation for electrostatic interactions and atomic-based summation for van der Waals forces. Comprehensive crystal morphology predictions were performed through the Morphology module, utilizing three distinct algorithms: growth morphology, BFDH (Bravais-Friedel-Donnay-Harker), and equilibrium morphology methodologies. The BFDH model predicts crystal growth using geometric calculations based on the symmetry of the crystal and lattice parameters. The NVT (isothermal and isochoric) system was used for molecular dynamics simulation. The simulation step size was 1 fs, the total simulation time was 500 ps, and data were collected every 5000 steps.