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The primary target of this paper is to present novel compounds in view oftheir possible use as oxidizers in propulsion applications using molecularmodeling calculations and supersonic flow simulations. Carbon-basedheterocyclic compounds tend to have strained molecular structures leading tohigh heats of formation and energetic behavior. In the present work, molecularmodeling calculations for molecules of 37 such potential propellant oxidizersare presented. Density functional theory (B3LYP) was employed for the geometryoptimization of the proposed molecular structures using the 6-311++G(d,p) basisset. Heats of formation of the compounds were calculated using the molecularmodeling results. Appropriate propellant compositions were considered with theproposed compounds as oxidizer components and Ideal specific impulse(Ivac,ideal*) was calculated for each composition assuming isentropic flow,computed using the NASA CEA software package. To predict the actual deliveredspecific impulse (Ivac,act*), supersonic nozzle flow simulations of equilibriumproduct gases of each propellant composition have been carried out usingOpenFOAM. The standard k-epsilon turbulence model for compressible flowsincluding rapid distortion theory (RDT) based compression term, has beenemployed. As the problem is inherently transient in nature, local time stepping(LTS) methodology has been further implemented to reach a steady-statesolution. These simulations accounted for divergence losses, turbulence lossesand boundary layer losses and gave a more realistic estimation of the specificimpulse. It was observed that the Ivac,act* for all propellant compositions liebetween 88% to 91% of the corresponding ideal value. The newly proposedoxidizers showed considerable improvement in propulsion performance as comparedto ammonium perchlorate.

Performance Analysis of Novel Propellant Oxidizers using Molecular Modelling and Nozzle Flow Simulations