Fuller Mark E, Goldsmith C Franklin
School of Engineering , Brown University , Providence , Rhode Island 02912 , United States.
J Phys Chem A. 2019 Jul 18;123(28):5866-5876. doi: 10.1021/acs.jpca.9b03325. Epub 2019 Jul 3.
The decomposition of isopropyl nitrate was measured behind incident shock waves using laser schlieren densitometry in a diaphragmless shock tube. Experiments were conducted over the temperature range of 700-1000 K and at pressures of 71, 126, and 240 Torr. Electronic structure theory and RRKM Master Equation methods were used to predict the decomposition kinetics. RRKM/ME parameters were optimized against the experimental data to provide an accurate prediction over a broader range of conditions. The initial decomposition i-CHONO ⇌ i-CHO + NO has a high-pressure limit rate coefficient of 5.70 × 10 exp[-21287.5/] s. A new chemical kinetic mechanism was developed to model the chemistry after the initial dissociation. A new shock tube module was developed for Cantera, which allows for arbitrarily large mechanisms in the simulation of laser schlieren experiments. The present work is in good agreement with previous experimental studies.
