Multimode propellant discovery: a computational high-throughput screening paradigm

The emergence of multimode propulsion (MMP) architectures for in–space propulsion shows great promise for improving the future of spacecraft mission design. However, seeking ideal propellants requires traversing a complex chemical design space that satisfies optimal chemical and electric propulsion requirements. To this end, we propose a computational, high–throughput screening framework founded upon software developed by the Materials Project and accurate, polarizable molecular dynamics (MD) force fields to discover new MMP propellants. We highlight the metric space within the scope of this framework and present a case study of a candidate ionic liquid (IL) propellant mixture composed of hydroxylammonium nitrate (HAN) and hydroxyethylhydrazinium nitrate (HEHN) to inform important paths for the future.