A theoretical study on the dynamics of the gas phase reaction of NH2(2B1) with HO2(2A″)

Mousavipour, S. Hosein; Keshavarz, Fatemeh; Soleimanzadegan, Sara

doi:10.1007/s13738-016-0825-y

Cited by 3 publications

(8 citation statements)

References 25 publications

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“…While they reported eq to be dominant, the suggested total reaction rate coefficient resulted in values an order of magnitude higher than all other calculated and measured values . Furthermore, their suggested coefficient for eq resulted in values 3 orders of magnitude lower than other calculated values . For these reasons, their results will not be discussed further.…”

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 83%

“…Mousavipour et al applied the CCSD(T)/aug-cc-pVTZ//MPW1K/6-31+G(d,p) level of theory and calculated the rate coefficients for various NH 2 + HO 2 reaction channels . While they reported eq to be dominant, the suggested total reaction rate coefficient resulted in values an order of magnitude higher than all other calculated and measured values . Furthermore, their suggested coefficient for eq resulted in values 3 orders of magnitude lower than other calculated values .…”

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 96%

“…This probably led to the choice by Glarborg et al to assign values on the same order of magnitude to the rate coefficients of eqs and . Sumathi et al looked at the energetics of the different reaction channels via the singlet potential surface by applying QCISD(T)/6-311++G(2df,2pd)//6-311++G**/MP2 = full level of theory . They established that eq is the main reaction channel in accordance with Bozzelli and Dean.…”

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 99%

“…However, no rate coefficients were calculated in their study. Mousavipour et al applied the CCSD(T)/aug-cc-pVTZ//MPW1K/6-31+G(d,p) level of theory and calculated the rate coefficients for various NH 2 + HO 2 reaction channels . While they reported eq to be dominant, the suggested total reaction rate coefficient resulted in values an order of magnitude higher than all other calculated and measured values .…”

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 99%

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Progress and Prospective of Nitrogen-Based Alternative Fuels

et al. 2020

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Alternative fuels are essential to enable the transition to a sustainable and environmentally friendly energy supply. Synthetic fuels derived from renewable energies can act as energy storage media, thus mitigating the effects of fossil fuels on environment and health. Their economic viability, environmental impact, and compatibility with current infrastructure and technologies are fuel and power source specific. Nitrogen-based fuels pose one possible synthetic fuel pathway. In this review, we discuss the progress and current research on utilization of nitrogen-based fuels in power applications, covering the complete fuel cycle. We cover the production, distribution, and storage of nitrogen-based fuels. We assess much of the existing literature on the reactions involved in the ammonia to nitrogen atom pathway in nitrogen-based fuel combustion. Furthermore, we discuss nitrogen-based fuel applications ranging from combustion engines to gas turbines, as well as their exploitation by suggested end-uses. Thereby, we evaluate the potential opportunities and challenges of expanding the role of nitrogen-based molecules in the energy sector, outlining their use as energy carriers in relevant fields.

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Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 83%

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 96%

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 99%

Section: Nitrogen-based Fuel Oxidation and Decomposition Mechanismsmentioning

confidence: 99%

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Progress and Prospective of Nitrogen-Based Alternative Fuels

et al. 2020

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“…The NH 2 + HO 2 reaction has been studied theoretically by several groups, ,− but the branching fraction of the reaction is still in discussion. Sumathi and Peyerimhoff calculated rate constants for formation of the adduct H 2 NOOH (R1d) and its isomers HN(OH)OH and H 2 N(OH)O as well as the products NH 3 + O 2 (R1a), NH 2 O + OH (R1c), HNO + H 2 O(R1b), and HON + H 2 O.…”

Section: Introductionmentioning

confidence: 99%

On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)

et al. 2021

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In low temperature ash photolysis of NH 3 /O 2 /N 2 mixtures, the NH 2 consumption rate and the product distribution is controlled by the reactions NH 2 + HO 2 → products (R1), NH 2 + H (+M) → NH 3 (+M) (R2), and NH 2 + NH 2 (+M) → N 2 H 4 (+M) (R3). In the present work, published ash photolysis experiments by, among others, Cheskis and coworkers, are re-interpreted, using recent direct measurements of NH 2 + H (+N 2 ) and NH 2 + NH 2 (+N 2 ) from Altinay and Macdonald. To facilitate analysis of the FP data, relative third body collision eciencies compared to N 2 for R2 and R3 were calculated for O 2 and NH 3 , as well as for other selected molecules. Results were in good agreement with the limited experimental data. Based on reported NH 2 decay rates in ash photolysis of NH 3 /O 2 /N 2 , a rate constant for NH 2 + HO 2 → NH 3 + O 2 (R1a) of k 1a = 1.5(±0.5)•10 14 cm 3 mol −1 s −1 at 295 K was derived. This value is higher than earlier determinations based on the FP results, but in good agreement with recent theoretical work. Kinetic modeling of reported 1 N 2 O yields indicates that NH 2 + HO 2 → H 2 NO + O (R1c) is competing with R1a, but perturbation experiments with addition of CH 4 indicate that it is not a dominating channel.Measured HNO proles indicate that this component is formed directly by NH 2 + HO 2 → HNO + H 2 O (R1b), but theoretical work indicates that R1b is only a minor channel. Based on this analysis, we estimate k 1c = 2.5•10 13 cm 3 mol −1 s −1 and k 1b = 2.5•10 12 cm 3 mol −1 s −1 at 295 K, with signicant uncertainty margins.

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Theoretical kinetics predictions for NH2 + HO2

Klippenstein

Glarborg

2022

Combustion and Flame

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A theoretical study on the dynamics of the gas phase reaction of NH2(2B1) with HO2(2A″)

Cited by 3 publications

References 25 publications

Progress and Prospective of Nitrogen-Based Alternative Fuels

Progress and Prospective of Nitrogen-Based Alternative Fuels

On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)

Theoretical kinetics predictions for NH2 + HO2

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A theoretical study on the dynamics of the gas phase reaction of NH2(2B1) with HO2(2A″)

Cited by 3 publications

References 25 publications

Progress and Prospective of Nitrogen-Based Alternative Fuels

Progress and Prospective of Nitrogen-Based Alternative Fuels

On the Rate Constant for NH2+HO2 and Third-Body Collision Efficiencies for NH2+H(+M) and NH2+NH2(+M)

Theoretical kinetics predictions for NH2 + HO2

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On the Rate Constant for NH₂+HO₂ and Third-Body Collision Efficiencies for NH₂+H(+M) and NH₂+NH₂(+M)