A Decomposition Study of Isopropanol in a Variable Pressure Flow Reactor

摘要

Isopropanol is seen as a bridge between the first generation biofuel, ethanol, and second generation biofuels, i.e., the butanols. Thermal decomposition reactions of these biofuels are important in their combustion, particularly in diffusion flame systems. Despite this, few experimental studies have focused on the decomposition reactions of isopropanol, instead focusing on either the global combustion properties (i.e. ignition delay) or a single decomposition channel, e.g., i.e. dehydration reaction. Beyond developing more robust chemical kinetic models for isopropanol pyrolysis and oxidation, there is additional value in studying the decomposition reactions as they relate to theoretical studies. Here we report a new analysis on the decomposition reactions of isopropanol. Using data generated in Princeton's Variable Pressure Flow Reactor, rate constants for the dehydration, C-C bond fission, and the H_2 elimination reaction are determined. The rate constants are determined by analyzing flow reactor pyrolysis data for which the relative importance of each of the channels has been varied experimentally through the addition of radical trappers. The rate constants are extracted using Monte Carlo simulation and the Metropolis-Hastings algorithm with a 456 species and 2603 reaction kinetic model. Uncertainties and sensitivities to fixed model parameters are reported for the determined rate constants. Finally, these rate constants and their respective uncertainties are compared to previously published computational and theoretical results.