Rate constants determination for reactions of B2O3 with H2O and HCl at high temperature using ab initio calculations

Song qi Hu, Lin lin Liu, Pei jin Liu, Guo qiang He

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 languageEnglish
Pages (from-to)101-104
Number of pages4
JournalComputational and Theoretical Chemistry
Volume1113
DOIs
StatePublished - 1 Aug 2017

Keywords

  • Arrhenius parameters
  • Combustion of boron
  • Ducted rocket
  • Rate constant

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