Shock Tube Laser Schlieren Study of the Pyrolysis of Isopropyl Nitrate

Abstract

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-C3H7ONO2 ⇌ i-C3H7O + NO2 has a high-pressure limit rate coefficient of 5.70 × 1022 T –1.80 exp­[−21287.5/T] s–1. 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.

The Impact of NOx Addition on the Ignition Behavior of N-Pentane

“…Significant updates are made to the proposals of Marrodán et al, most prominently the inclusion of the full nitrogen combustion mechanism of Glarborg et al 3 and the accompanying thermodynamic data from the Active Thermochemical Tables (ATcT) [31][32][33] , especially the treatment of HNO 2 as a unique species from HONO 18 and utilizing the latest high-level calculations of Goldsmith and coworkers 5,7,14,18,27,28 .…”

“…Development and refinement of combustion chemistry which includes detailed reactions with nitrogen oxides (NO x ) and hydrocarbons is an active topic of research [1][2][3][4][5] . Current massproduction internal combustion engines are routinely fitted with exhaust gas recirculation (EGR) systems to control and reduce undesirable exhaust products, including NO x 4,6 .…”

“…Additionally, theoretical work has been recently published by Goldsmith and coworkers 5,7,14,18,27,28 for a number of subsystems relevant to nitrogen combustion chemistry, including the HNO 2 potential energy surface 14 , fuel + NO 2 hydrogen abstractions 27 and associated potential energy surfaces 18 , R + NO 2 28 , and combined experimental and theoretical investigation of isopropyl nitrate 5,7 .…”

An Experimental Kinetics Study of Isopropanol Pyrolysis and Oxidation behind Reflected Shock Waves

“…From this program, Gaspar et al published a list of bio-derived fuels highlighting ten fuels showing the most potential as gasoline additives [4]. Of these 10,6 were chosen as having the fewest barriers to adoption (stability, compatibly, engine impact, etc. ), and isopropanol was among these 6.…”

“…Not only is isopropanol chemistry important to future transport sector applications, but interestingly its importance to the chemical kinetics of organophosphorus compounds has recently been shown [5]. Additionally, isopropanol kinetics have been shown to be a major aspect in liquid monopropellant combustion [6].…”