Abstract
An explicit chemical mechanism for the reaction of methyl vinyl ketone (MVK) with OH radicals in NOx-air systems, was simulated by solving the corresponding ordinary differential equations using Runge-Kutta-4-semi-implicit method. The simulated results are consistent with the published experimental data and the model accounts for all the major pathways by which MVK reacts in NOx-air systems. An eigenvalue-eigenvector analysis is used to extract meaningful kinetic information from linear sensitivity coefficients computed for all species of the chemical mechanism at several time points. This method is used to get an objective condition for constructing a minimal reaction set. Also, a classic method called rate of production analysis (ROPA) was used for the study of the reactions relevance. Using the principal component information as well as the rate of production analysis the main paths of reaction are identified and discussed.
Highlights
Methyl vinyl ketone is the simplest α,β-unsaturated ketone
The emissions of isoprene, which originate primarily from vegetation[6,7,8,9,10,11], may dominate over anthropogenic nonmethane organic emissions on regional and global scales[12,13,14]. This potential environmental impact makes the inclusion of the isoprene atmospheric chemical reactions into airshed computer models necessary[15,16], which in turn requires a quantitative understanding of the atmospheric chemistry of both methacrolein and methyl vinyl ketone
The reduced mechanism was obtained after elimination of the non-important reactions on the basis of the principal component analysis described below
Summary
Methyl vinyl ketone is the simplest α,β-unsaturated ketone It is produced, together with methacrolein, from the gas-phase reactions of isoprene with the OH radical in the presence of oxides of nitrogen (NOx)[1,2,3] and with O3 4,5. The emissions of isoprene, which originate primarily from vegetation[6,7,8,9,10,11], may dominate over anthropogenic nonmethane organic emissions on regional and global scales[12,13,14] This potential environmental impact makes the inclusion of the isoprene atmospheric chemical reactions into airshed computer models necessary[15,16], which in turn requires a quantitative understanding of the atmospheric chemistry of both methacrolein and methyl vinyl ketone. The gas-phase reactions of methyl vinyl ketone (hereafter MVK, CH3COCH=CH2) with OH radicals in NOx-air systems are simulated and an eigenvalueeigenvector analysis of the linear sensitivity coefficients, called Principal Component Analysis[17], is used to assess the relative importance of the elementary processes.
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