Advancing chemical kinetic modeling

Abstract

Chemical Engineering Quantitative prediction of the time evolution of chemical mixtures is the central problem of reactive chemical engineering. This is a challenging task because of the thousands of elementary chemical reactions that must be considered in chemical kinetic modeling. Usually, such models are developed and refined gradually over many years. Using broadband rotational spectroscopy, combined with automated ab initio transition state theory–based master equation calculations and high-level thermochemical parametrization, Zaleski et al. reveal an important role of a variety of radical substitution reactions in the flash pyrolysis of acetone that was previously omitted in the corresponding combustion mechanisms. Their unified combination of modeling, experiment, and theory is a promising approach in the development of comprehensive chemical kinetic models. J. Am. Chem. Soc. 143 , 3124 (2021).