Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline

Altarawneh, Ibrahem; Altarawneh, Khaled; Al-Muhtaseb, Ala’a H.; Alrawadieh, Saleh; Altarawneh, Mohammednoor

doi:10.1016/j.comptc.2012.01.032

Cited by 16 publications

(10 citation statements)

References 29 publications

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“…5. The optimization results for R87 are, however, in reasonably good agreement with Alecu and Truhlar [134] and Altarawneh et al [135]. The latter values were also chosen in a recent experimental and modeling study of Burke et al [18] and an enhancement of their model's predictive performance was observed by the authors as a consequence of this decision.…”

Section: Ch3oh + Hȯ2 = ċH2oh + H2o2 (R87) and Ch3oh + Hȯ2 = Ch3ȯ + H2supporting

confidence: 57%

“…Arrhenius plots for CH3OH + HȮ2 = ĊH2OH + H2O2 (R87) and CH3OH + HȮ2 = CH3Ȯ + H2O2 (R88), including initial and optimized rate coefficients with their prior and posterior uncertainty ranges. Theoretical calculations shown: dash-dotted green lines -Klippenstein et al [5], orange dashed lines -Alecu and Truhlar [134], dash-dot-dotted black lines -Altarawneh et al [135]. Figure 6.…”

Section: Type Of Measurement Experimental Facilitymentioning

confidence: 98%

“…Further H-atom abstraction reactions from the CH3OH molecule were only studied theoretically. Abstraction via O2 (R85) was investigated by Klippenstein et al [5]; H-atom abstraction via HȮ2 (R87/R88) by Klippenstein et al [5], Alecu and Truhlar [134] and Altarawneh et al [135].…”

Section: Selection Of Rate Determinations Used As Optimization Targetsmentioning

confidence: 99%

“…Klippenstein et al [5] performed a global uncertainty analysis of methanol combustion at elevated pressures, and highlighted the importance of the CH3OH + HȮ2 reaction (R87/R88) for reducing the uncertainty of ignition delay time predictions. Theoretical calculation results for the rate coefficients of CH3OH + HȮ2 were published not only by Klippenstein et al [5], but also by Alecu and Truhlar [134] and Altarawneh et al [135] in the same year. While the theoretical calculations and the optimized rate coefficients of the minor branch, CH3Ȯ + H2O2 (R88) do not differ substantially, optimized values for the other branch, yielding ĊH2OH + H2O2 (R87), were obtained that are about one order of magnitude higher than those calculated by Klippenstein et al [5] at combustion temperatures, Fig.…”

Section: Ch3oh + Hȯ2 = ċH2oh + H2o2 (R87) and Ch3oh + Hȯ2 = Ch3ȯ + H2mentioning

confidence: 99%

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Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism

Olm

Varga

Valkó

et al. 2017

Combustion and Flame

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A detailed reaction mechanism for methanol combustion that is capable of describing ignition, flame propagation and species concentration profiles with high accuracy has been developed. Starting from a modified version of the methanol combustion mechanism of Li et al. (Int. J. Chem. Kinet. 2007) and adopting the H2/CO base chemistry from the joint optimized hydrogen and syngas combustion mechanism of Varga et al. (Int. J. Chem. Kinet., 2016), an optimization of 57 Arrhenius parameters of 17 important elementary reactions was performed, using several thousand indirect measurement data points, as well as direct and theoretical determinations of reaction rate coefficients as optimization targets. The final optimized mechanism was compared to 18 reaction mechanisms published in recent years, with respect to their accuracy in reproducing the available indirect experimental data for methanol and formaldehyde combustion. The utilized indirect measurement data, in total 24,900 data points in 265 datasets, include measurements of ignition delay times, laminar burning velocities and species profiles captured using a variety of experimental techniques. In addition to new best fit values for all rate parameters, the covariance matrix of the optimized parameters, which provides a quantitative description of the temperature-dependent ranges of uncertainty for the optimized rate coefficients, was calculated. These posterior uncertainty limits are much narrower than the prior limits in the temperature range for which experimental data are available. The uncertainty of the self-reaction of HȮ2 radicals and important H-atom abstraction reactions from the methanol molecule are discussed in detail.

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Section: Ch3oh + Hȯ2 = ċH2oh + H2o2 (R87) and Ch3oh + Hȯ2 = Ch3ȯ + H2supporting

confidence: 57%

Section: Type Of Measurement Experimental Facilitymentioning

confidence: 98%

Section: Selection Of Rate Determinations Used As Optimization Targetsmentioning

confidence: 99%

Section: Ch3oh + Hȯ2 = ċH2oh + H2o2 (R87) and Ch3oh + Hȯ2 = Ch3ȯ + H2mentioning

confidence: 99%

See 2 more Smart Citations

Uncertainty quantification of a newly optimized methanol and formaldehyde combustion mechanism

Olm

Varga

Valkó

et al. 2017

Combustion and Flame

View full text Add to dashboard Cite

show abstract

“…The substitution on the aniline ring has been found to change this angle and also affects the degree of pyramidalisation by resonance effects than inductive effects [49,50]. The nitrogen is pyramidal, with the dihedral angle between the plane of the aromatic ring and the NH 2 plane being 37.5º [51]. This dihedral angle between the NH 2 plane and the plane of the aromatic ring was found as 33.3º [52].…”

Section: Geometrical Structuresmentioning

confidence: 92%