The effect of the addition of nitrogen oxides on the oxidation of ethane: An experimental and modelling study

Mohamed, A. Abd El-Sabor; Panigrahy, Snehasish; Sahu, Amrit Bikram; Bourque, Gilles; Curran, Henry J.

doi:10.1016/j.combustflame.2022.112058

Cited by 21 publications

(8 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…All models predict the consumption of iPN and the formation of acetaldehyde well. None of the models were able to fully explain the high yields in formaldehyde and methanol, but the predictions with the model of Mohamed et al, augmented with iPN chemistry, are clearly superior to those with the other models. This is explained with a different branching ratio of the CH 3 + NO 2 reaction, which has been identified as a crucial step.…”

Section: Discussionmentioning

confidence: 81%

“…Comparison between experimental and predicted iPN decay and product formation profiles in the pyrolysis of 1% iPN in He in a flow tube reactor. Solid symbols, GC data; open symbols, FTIR data; red solid line, Fuller model; green long-dashed line, Shrestha-based model; blue short-dashed line, Glarborg-based model; brown dashed line, Mohamed-based model …”

Section: Resultsmentioning

confidence: 99%

“…Temporal temperature and predicted species profiles for the T = 548 K conditions. Black, experimental temperature profile; red solid line, Fuller model; green long-dashed line, Shrestha-based model; blue short-dashed line, Glarborg-based model; brown dashed line, Mohamed-based model …”

Section: Resultsmentioning

confidence: 99%

“…The third kinetic model was developed by Mohamed et al to simulate the impact of NOx on ethane oxidation. It is slightly updated from Sahu et al, who studied methane oxidation and ignition in the presence of NOx.…”

Section: Methodsmentioning

confidence: 99%

“…Kinetic Mechanisms. Four kinetic models were used to simulate the iPN pyrolysis data: the iPN mechanism by Fuller et al, 19 the N mechanism for combustion by Glarborg et al, 31 the mechanism by Mohamed et al 32 used to study the impact of NOx on ethane oxidation, and the nitromethane model presented by Shrestha et al 21 Since the Glarborg, Mohamed, and Shrestha mechanisms do not contain iPN chemistry, a small iPN submodel was added to those.…”

Section: The Journal Of Physical Chemistry Amentioning

confidence: 99%

See 4 more Smart Citations

A Combined Experimental and Modeling Study on Isopropyl Nitrate Pyrolysis

et al. 2023

View full text Add to dashboard Cite

Alkyl nitrates thermally decompose by homolytic cleavage of the weak nitrate bond at very low temperatures (e.g., around 500 K at reaction times of a few seconds). This provides the opportunity to study the subsequent chemistry of the initially formed radical (or its subsequent pyrolysis products, if unstable) and nitrogen dioxide at such mild conditions. In this work this idea is applied to isopropyl nitrate (iPN) pyrolysis, which is studied in a tubular reactor at atmospheric pressure, temperatures ranging from 373 to 773 K, and residence times of around 2 s. At the experimental conditions, iPN decomposition starts at 473 K with O−N bond fission producing isopropoxy radical (i-C 3 H 7 O) and NO 2 . i-C 3 H 7 O is rapidly converted to acetaldehyde (CH 3 CHO), which is the most abundant product detected, and methyl radicals. Other major products detected are formaldehyde (CH 2 O), methanol (CH 3 OH), nitromethane (CH 3 NO 2 ), NO, methane, formamide (CHONH 2 ), and methyl nitrite (CH 3 ONO). Four literature nitrogen chemistry models�three of those augmented with iPN specific reactions�have been tested for their ability to predict the iPN decomposition and product profiles. The mechanism by the Curran group performs best, but it still underpredicts the observed high formaldehyde and methanol yields. A rate analysis indicates that the branching ratio of the reaction between methyl radicals and nitrogen dioxide is of significant importance. Based on recent theoretical and experimental data, new rate expressions for the two reactions CH 3 + NO 2 → CH 3 O + NO and CH 3 + NO 2 + He → CH 3 ONO 2 + He are calculated and incorporated in the kinetic models. It is shown that this change clearly improves the predictions, although additional work is needed to achieve good agreement between calculated and measured species profiles.

show abstract

Section: Discussionmentioning

confidence: 81%