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 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 MTBE 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.
| Main Authors: | , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
1998
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50531998000600006 |
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