Predictive kinetics for the next-generation propellants
Abstract
Abstract: New high-energy dense oxidizers are critical to the Navy’s mission requirements for advanced weapon systems. The development of superior oxidizers increasingly requires accurate predictions of thermodynamic and kinetic behavior over a wide range of conditions. This proposal will describe software that can automatically generate a detailed chemical kinetic mechanism for novel propellants. Recent advances in computational quantum chemistry and theoretical kinetics have enabled the prediction of high-temperature, high-pressure reactions with unprecedented accuracy. These methods will be applied to the fundamental functional groups that constitute the next-generation of high-energy dense oxidizers. By quantifying and systematizing the interactions between these functional groups, we not only will develop accurate models for current propellants, but we will enable rapid-yet-accurate predictions for previously untested systems as well. Upon completion of this proposal, the Office of Naval Research will be able to screen hypothetical high-energy dense oxidizers for their efficacy prior to the first synthesis. Although the methodology will be developed first for gas-phase chemistry, the basic components can be extended to include the multi-phase process of solid propellant decomposition.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jun 03, 2016
- Source ID
- N000141612054
Entities
People
- Claude Franklin Goldsmith
Organizations
- Brown University
- Office of Naval Research
- United States Navy