Theoretical Prediction of the Heats of Formation, Densities and Relative Sensitivities, and/or Synthetic Approaches Toward the Synthesis of High Energy Dense Materials (HEDMs): 3,5-Dinitro-1,3,5-Oxadiazinane, Bis-Adjacent RDX, Bis-Adjacent HMX, 4,4',6,6'-Tetranitro-1,1'-Bis(N-oxide)-5,5',6,6'-4H,4'H-5,5'-Bisimidazo Oxadiazole, and the Open-Cage Derivative of CL-20.

摘要

Using the US Army Research Laboratory (ARL)-developed series of scripts, written to dramatically simplify the computation of crystalline density and heat of formation, we evaluated the performance properties for 5 notional energetic materials: 3,5-dinitro-1,3,5-oxadiazinane, bis-adjacent RDX, bis-adjacent HMX, 4,4',6,6'-tetranitro-1,1'-bis(N-oxide)-5,5',6,6'-4H,4'H-5,5'-bisimidazo oxadiazole, and the open-cage derivative of CL-20. Additionally, a qualitative estimation of the impact sensitivities has been calculated. This technical note outlines the procedures used to generate this information, as well as Cheetah calculations using the predicted crystalline densities and heats of formation. Synthetic efforts toward synthesizing 3,5-dinitro-1,3,5-oxadiazinane, bis-adjacent RDX, and 4,4',6,6'-tetranitro-1,1'-bis(N-oxide)-5,5',6,6'-4H,4'H-5,5'-bisimidazo oxadiazole are described, as well as potential synthetic pathways toward synthesizing, bis-adjacent HMX and the open-cage derivative of CL-20.