Computational study on nitronium squarate - potential oxidizers for solid rocket propulsion?

Authors

ELİF GÖKÇINAR
THOMAS KLAPÖTKE

Abstract

The enthalpies of formation for solid ionic nitronium squarate, [NO_2]_2[C_4O_4], and covalent squaric acid dinitrate ester, O_2N-C_4O_4-NO_2, were calculated using the complete basis set (CBS-4M) method of Petersson and coworkers in order to obtain very accurate energies. The covalent form (O_2N-C_4O_4-NO_2) was identified as the more stable isomer. The combustion parameters with respect to possible use as ingredients in solid rocket motors for both stable species were calculated using the EXPLO5 code. The performance of an aluminized formulation with covalently bound dinitrate ester (O_2N-C_4O_4-NO_2) was shown to be comparable to that of ammonium perchlorate/aluminum. This makes squaric acid dinitrate ester a potentially interesting perchlorate-free and environmentally benign oxidizer for solid rocket propulsion.

DOI

10.3906/kim-1003-396

Keywords

Ammonium perchlorate, combustion, nitronium, squaric acid, oxidizers, specific impulse, rocket propellants

First Page

953

Last Page

968

Recommended Citation

GÖKÇINAR, ELİF and KLAPÖTKE, THOMAS (2010) "Computational study on nitronium squarate - potential oxidizers for solid rocket propulsion?," Turkish Journal of Chemistry: Vol. 34: No. 6, Article 12. https://doi.org/10.3906/kim-1003-396
Available at: https://journals.tubitak.gov.tr/chem/vol34/iss6/12