Detailed kinetic mechanism for CH 3 OO + NO reaction – An ab initio study
| Autor: | Tam V.-T. Mai, Hoai T. Nguyen, Lam K. Huynh |
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| Rok vydání: | 2017 |
| Předmět: |
Range (particle radiation)
010304 chemical physics Chemistry Ab initio 010402 general chemistry Condensed Matter Physics Combustion Kinetic energy 01 natural sciences Biochemistry 0104 chemical sciences Specific kinetic energy Modeling and simulation 0103 physical sciences Elementary reaction Master equation Physical chemistry Physical and Theoretical Chemistry |
| Zdroj: | Computational and Theoretical Chemistry. 1113:14-23 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2017.04.015 |
| Popis: | Detailed kinetic mechanism of the CH 3 OO + NO reaction was intensively investigated using the accurate composite W1U method and the state-of-the-art deterministic-stochastic Rice-Ramsperger-Kassel-Marcus/Master Equation (RRKM/ME) statistical rate models. The temperature- and pressure-dependent behaviors, including the time-resolved species profiles as well as rate coefficients of the elementary reactions, were rigorously characterized in a wide range of conditions ( T = 298–1500 K & P = 7.6–76,000 Torr). The computed thermodynamic data and rate coefficients are in good agreement with literature data in which the CH 3 O + NO 2 product was found to be the most dominant channel. The detailed kinetic sub-mechanism, consisting of all calculated thermodynamic and kinetic data in NASA format, was explicitly provided for further detailed kinetic modeling and simulation of NO x -related applications in atmosphere and combustion. |
| Databáze: | OpenAIRE |
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