A Search for Alternative Solid Rocket Propellant Oxidizers

TL;DR

This paper uses molecular modeling to evaluate the potential of various strained and cyclic compounds as oxidizers in solid rocket propellants, aiming to identify new energetic materials for propulsion.

Contribution

It presents a computational study of novel caged, strained aliphatic, and cyclic compounds as potential rocket oxidizers, which has not been extensively explored before.

Findings

Identified promising compounds with high heats of formation.

Calculated specific impulses indicating potential propulsion performance.

Provided molecular structures suitable for further experimental testing.

Abstract

Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type along with 2 strained aliphatic compounds and 4 simple cyclic chains are presented in view of their possible use as oxidizers in propulsion applications. Density functional theory (B3LYP) was employed for the geometry optimization of the proposed molecular structure using the 6-311++G(d,p) basis set. Heats of formation of the compounds were calculated using the molecular modeling results and their specific impulses were computed using the NASA CEA [1] software package to evaluate their potentials as propellant oxidizers.