The Reaction of Acetylene with Hydroxyl Radicals

Senosiain, Juan P.; Klippenstein, Stephen J.; Miller, James A.

doi:10.1021/jp050737g

Cited by 92 publications

(143 citation statements)

References 94 publications

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“…Furthermore, the vertical shift of barrier heights to obtain consistent results is a common practice, www.chemeurj.org and is necessary especially if we want to build up realistic kinetic models that include effects such as pressure dependence. [50][51][52] The good agreement between our results and the experimental data validates this small lowering of energy.…”

supporting

confidence: 87%

Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure‐ and Temperature‐Dependent Rate Constants

Ochando-Pardo

Nebot–Gil

González‐Lafont

et al. 2007

Chemistry A European J

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High-level electronic structure calculations and master equation analyses were carried out to obtain the pressure- and temperature-dependent rate constants of the methyl vinyl ketone+OH and methacrolein+OH reactions. The balance between the OH addition reactions at the high-pressure limit, the OH addition reactions in the fall-off region, and the pressure-independent hydrogen abstractions involved in these multiwell and multichannel systems, has been shown to be crucial to understand the pressure and temperature dependence of each global reaction. In particular, the fall-off region of the OH addition reactions contributes to the inverse temperature dependence of the rate constants in the Arrhenius plots, leading to pressure-dependent negative activation energies. The pressure dependence of the methyl vinyl ketone+OH reaction is clearly more important than in the case of the methacrolein+OH reaction owing to the weight of the hydrogen abstraction process in this second system. Comparison of the theoretical rate constants and the experimental measurements shows quite good agreement.

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supporting

confidence: 87%

Methyl Vinyl Ketone+OH and Methacrolein+OH Oxidation Reactions: A Master Equation Analysis of the Pressure‐ and Temperature‐Dependent Rate Constants

Ochando-Pardo

Nebot–Gil

González‐Lafont

et al. 2007

Chemistry A European J

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“…This expression is typical of what we have found for small molecules interacting with weak colliders [75][76][77][78][79][80][81][82][83][84][85].…”

Section: H + N 2 Osupporting

confidence: 73%

The role of NNH in NO formation and control

Klippenstein

Harding

Glarborg³

et al. 2011

Combustion and Flame

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356

268

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One of the remaining issues in our understanding of nitrogen chemistry in combustion is the chemistry of NNH. This species is known as a key intermediate in Thermal DeNO x , where NH 3 is used as a reducing agent for selective non-catalytic reduction of NO. In addition, NNH has been proposed to facilitate formation of NO from thermal fixation of molecular nitrogen through the socalled NNH mechanism. The importance of NNH for formation and reduction of NO depends on its thermal stability and its major consumption channels. In the present work, we study reactions on the NNH + O, NNH + O 2 , and NH 2 + O 2 potential energy surfaces using methods previously developed by Miller, Klippenstein, Harding, and their co-workers. Their impact on Thermal DeNO x and the NNH mechanism for NO formation is investigated in detail.

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“…At atmospheric pressure, substantial discrepancies have been observed [19][20][21] between measured results and those calculated based on the C 2 H 2 submechanism derived from Miller and Melius [22]. Recent ab initio calculations [23] yielded the rate coefficient for the C 2 H 2 + OH reaction close to that derived from the experiments in the flat premixed flames. Because previous numerical simulations were performed with the Miller and Melius C 2 H 2 submechanism, it is interesting to investigate the impact of the revised rate coefficients on the calculated C 2 H 2 profiles in the diffusion flames.…”

Section: Introductionmentioning

confidence: 89%