Kinetic analysis of the gas-phase reactions of methyl tert-butyl ether with the OH radical in the presence of NOx

An explicit chemical mechanism for the reaction of methyl tert-butyl ether (MTBE) with OH radicals in NOx-air systems, was simulated by solving the co rresponding ordinary differential equations using Runge-Kutta-4-semi-implic it method. The simulated results are consistent with the published experime ntal data and the model accounts for all the major pathways by which MTBE r eacts in NOx-air systems. An eigenvalue-eigenvector analysis is used to ext ract meaningful kinetic information from linear sensitivity coefficients co mputed for all species of the chemical mechanism at several time points. Th is method is used to get an objective condition for constructing a minimal reaction set. Also, a classic method called rate of production analysis (RO PA) was used for the study of the reactions relevance. Using the principal component information as well as the rate of production analysis the main p aths of reaction are identified and discussed.