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Updated: Aug 9, 2025

Laboratory Scale Slow Cook-Off Testing of Rocket Propellants: The Combustion Rate Analysis of a Slowly Heated Propellant CRASH-P Test
Published on: February 6, 2021
Quantum Chemical Modeling of Propellant Degradation
Jorge L Galvez Vallejo1, Garrett M Tow2, Edward J Maginn2
1Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50014, United States.
Abstract:
An ab initio quantum chemical approach for the modeling of propellant degradation is presented. Using state-of-the-art bonding analysis techniques and composite methods, a series of potential degradation reactions are devised for a sample hydroxyl-terminated-polybutadiene (HTPB) type solid fuel. By applying thermochemical procedures and isodesmic reactions, accurate thermochemical quantities are obtained using a modified G3 composite method based on the resolution of the identity. The calculated heats of formation for the different structures produced presents an ∼2 kcal/mol average error when compared against experimental values.
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