Characterizing high-energy-density propellants for space propulsion applications

A technique for computationally determining the thermophysical properties of high-energy-density matter (HEDM) propellants is presented. HEDM compounds are of interest in the liquid rocket engine industry due to their high density and high energy content relative to existing industry-standard propellants. In order to accurately model rocket engine performance, cost and weight in a conceptual design environment, several thermodynamic and physical properties are required over a range of temperatures and pressures. The approach presented here combines quantum mechanical and molecular dynamic (MD) calculations and group additivity methods. A method for improving the force field model coefficients used in the MD is included. This approach is used to determine thermophysical properties for two HEDM compounds of interest: quadricyclane and 2-azido-N,N-dimethylethanamine (DMAZ). The modified force field approach provides results that more accurately match experimental data than the unmodified approach. Launch vehicle and Lunar lander case studies are presented to quantify the system level impact of employing quadricyclane and DMAZ rather than industry standard propellants. In both cases, the use of HEDM propellants provides reductions in vehicle mass compared to industry standard propellants. The results demonstrate that HEDM propellants can be an attractive technology for future launch vehicle and Lunar lander applications.