Equilibrium constant of the reaction ·OH + HNO3 ⇆ H2O + NO3. in aqueous solution

Poskrebyshev, Gregory A.; Neta, P.; Huie, Robert E.

doi:10.1029/2000jd900702

Cited by 52 publications

(19 citation statements)

References 46 publications

(8 reference statements)

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“…Xia and Lin [131] recently explored the mechanism of R48 via an ab initio molecular orbital calculations at the G2M(cc3) level of theory. Their calculations reproduce well the experimental observation of a strong negative temperature coefficient behavior [132][133][134][135]. In this model, we have chosen the Xia and Lin calculation for R48.…”

Section: No2 + ȯH (+M) = Hono2 (+M) R44supporting

confidence: 58%

Assessing the predictions of a NO x kinetic mechanism on recent hydrogen and syngas experimental data

Zhang

Mathieu

Petersen

et al. 2017

Combustion and Flame

186

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A detailed chemical kinetic mechanism has been developed to describe the pyrolysis and oxidation of the hydrogen/NOx and syngas/NOx systems. The thermodynamic data of nitrogenous compounds have been updated based on the study of Bugler et al. [J. Bugler, K.P. Somers, J.M. Simmie, F. Güthe, H.J. Curran. J. Phys. Chem. A, 2016, 120(36):7192-7197.]. The rate constants of individual elementary reactions associated with the Zeldovich mechanism, the N/O sub-mechanism (NO2, N2O and NO3), the H/N/O sub-mechanism (HNO/HON, HNO2/HONO and HONO2) and the NH3 mechanism (NNH and NH2OH) have been selected through a synthetic comparison of the data available in the literature and the adoption of the latest available published rate constant data. The proposed mechanism has been validated against a large number of experimental data including pyrolysis histories, ignition delay time data, species profile versus time and temperature and flame speed measurements over a wide range of initial combustion conditions and various experimental devices including shock tubes, flow reactors, jet-stirred reactors and spherical combustion bombs.The simulations of the proposed model have also been compared to those from five recently published kinetic models available in the literature. It was found that although these mechanisms generally reproduced well the data for which they were validated, they did not globally capture the combustion characteristics of all of the hydrogen/NOx and syngas/NOx systems.Finally, the proposed model has been used to simulate the formation of NO at practical gas-turbine relevant conditions. A detailed flux analysis has been performed to kinetically explore the NO formation mechanism under various combustion conditions.

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Section: No2 + ȯH (+M) = Hono2 (+M) R44supporting

confidence: 58%

Assessing the predictions of a NO x kinetic mechanism on recent hydrogen and syngas experimental data

Zhang

Mathieu

Petersen

et al. 2017

Combustion and Flame

186

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“…We use the refined fall-off curves reported by Troe [128] as these results are consistent with his previously theoretical work [129] as well as with the experimental measurements [128,130]. [132][133][134][135]. In this model, we have chosen the Xia and Lin calculation for R48.…”

Section: No2 + ȯH (+M) = Hono2 (+M) R44supporting

confidence: 52%

Assessing the Predictions of A NOx Kinetic Mechanism on Recent Hydrogen and Syngas Experimental Data

Zhang

Mathieu

Petersen

et al. 2017

COMODIA

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“…Analysis of these initial G -values highlights a number of mechanistic inaccuracies in the previous modeling attempts. Firstly, at high HNO 3 concentrations (>1 mol dm –3 ) no OH • survives the initial radiation track chemistry due to it being predominantly scavenged by undissociated HNO 3 (p K a ∼ −1.37), which has an initial concentration of 0.54 mol dm –3 in 4 mol dm –3 HNO 3 − …”

Section: Resultsmentioning

confidence: 99%

Reevaluation of Neptunium–Nitric Acid Radiation Chemistry by Multiscale Modeling

et al. 2016

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Multiscale modeling has been used to quantitatively reevaluate the radiation chemistry of neptunium in a range of aerated nitric acid solutions (0.1-6.0 mol dm). Exact calculation of initial radiolytic yields accounting for changes in radiation track chemistry was found to be crucial for reproducing experimental data. The γ irradiation induces changes in the Np(VI)/Np(V) oxidation-state distribution, predominantly driven by reactions involving HNO, HO, NO, and NO from the radiolysis of aqueous nitric acid. Oxidation of Np(V) by NO (k = 8.1 × 10 dm mol s) provides the initial increase in Np(VI) concentration, while also delaying net reduction of Np(VI) by consuming HNO. Reduction of Np(VI) is dominated by thermal reactions with HNO (k = 0.7-73 dm mol s) and HO (k = 1.9 dm mol s). A steady state is eventually established once the concentration of Np(V) is sufficiently high to be oxidized by NO (k = 2.4 × 10-3.1 × 10 dm mol s). An additional thermal oxidation reaction between Np(V) and HNO (k = 2.0 × 10 dm mol s) is required for nitric acid concentrations >4.0 mol dm. For 0.1 mol dm HNO, the rate of Np(VI) reduction is in excess of that which can be accounted for by radiolytic product mass balance, suggesting the existence of a catalytic-acid-dependent reduction process.

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Equilibrium constant of the reaction ·OH + HNO₃ ⇆ H₂O + NO₃. in aqueous solution

Cited by 52 publications

References 46 publications

Assessing the predictions of a NO x kinetic mechanism on recent hydrogen and syngas experimental data

Assessing the predictions of a NO x kinetic mechanism on recent hydrogen and syngas experimental data

Assessing the Predictions of A NOx Kinetic Mechanism on Recent Hydrogen and Syngas Experimental Data

Reevaluation of Neptunium–Nitric Acid Radiation Chemistry by Multiscale Modeling

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