Development of a Detailed Kinetic Model for the Oxidation of n-Butane in the Liquid Phase

Abstract

The chemistry underlying liquid-phase oxidation of organic compounds, the main cause of their aging, is characterized by a free radical chain reaction mechanism. The rigorous simulation of these phenomena requires the use of detailed kinetic models that contain thousands of species and reactions. The development of such models for the liquid-phase remains a challenge as solvent-dependent thermo-kinetic parameters have to be provided for all the species and reactions of the model. Therefore, accurate and high-throughput methods to generate these data are required. In this work, we propose new methods to generate these data and we apply them for the development of a detailed chemical kinetic model for n-butane autoxidation, which is then validated against literature data. Our approach for model development is based on the work of Jalan et al. [J.

A Comparative Study of Cosmo-Based and Equation-of-State Approaches for the Prediction of Solvation Energies Based on the Compsol Databank

“…Solvation energies are also required for liquid-phase detailed chemical kinetic models, that involves a large number of reactions and chemical species, and are based on gas-phase models developed to simulate pyrolysis, combustion or atmospheric oxidation phenomena [5][6][7].…”