Theoretical Study of Decomposition Mechanism of High Energy Density Materials.

摘要

One of the HEDM research efforts has focused on the development of high performance monopropellants as a replacement for hydrazine due to its toxicity. A proposed area of research involves determination of decomposition mechanisms and stabilities of monopropellants by using ab initio quantum mechanical calculations. Decomposition mechanisms of NH2Me2(+)NO3(-), and NH2(NH2)2(+)NO3(-) were investigated. The potential energy surfaces of two gas- phase decomposition processes have been explored: (1) proton transfer and (2) Me(+)/NH2(+) transfer reactions. Transition states for both pathways have been located at the RHF/6-31G* level and single point energies at the MP2/6-31G*// RHF/6-31G* level have been calculated. Comparison of similarities and differences between these two systems will be presented here. Future research will involve characterization of the potential energy surface for NH2NMe2NH2(+) NO3(-) and design of potential catalysts that will stabilize transition states.