Abstract
Primary combustion of boron-based fuel-rich propellants produces large amounts of HCl(g) and H2O(g) which may react with B2O3(g) during the secondary combustion at high temperature. The reaction paths of the two reactions were expedited with Gaussian-09 program at CCSD(T)/aug-cc-pvtz//M062X/aug-cc-pvtz level, and the rate constants and Arrhenius parameters were estimated by using conventional transition state theory, variational transition state theory and variational transition state theory with interpolated single-point energies. The calculation results show that rate constant of the two reactions is in the range of 6.17 × 10−16 to 3.57 × 10−15 cm3 molec−1 s−1 and 1.58 × 10−16 to 1.47 × 10−15 cm3 molec−1 s−1 at temperature 2500–3500 K with activation energy of 118.01–136.29 kJ/mol and 155.12–168.28 kJ/mol, respectively.
Original language | English |
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Pages (from-to) | 101-104 |
Number of pages | 4 |
Journal | Computational and Theoretical Chemistry |
Volume | 1113 |
DOIs | |
State | Published - 1 Aug 2017 |
Keywords
- Arrhenius parameters
- Combustion of boron
- Ducted rocket
- Rate constant