Intermolecular Potential for the Hexahydro-1,3,5-trinitro-1,3,5-s-triazine Crystal (RDX):  A Crystal Packing, Monte Carlo, and Molecular Dynamics Study

摘要: We have developed an intermolecular potential that describes the structure of α-form hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) crystal. The is composed pairwise atom−atom (6-exp) Buckingham interactions and charge−charge interactions. parameters repulsion−dispersion terms been determined through a combination nonlinear least-squares fitting to observed crystal structures lattice energies trial-and-error adjustment. Crystal packing calculations were performed determine equilibrium crystallographic energy model. There are no significant differences in geometrical resulting from minimization with without symmetry constraints. Further testing has done by performing symmetry-constrained isothermal−isobaric Monte Carlo simulations. properties (lattice dimensions, molecular orientation, lat...