Chemical Kinetic Data Base for Propellant Combustion I. Reactions Involving NO, NO2, HNO, HNO2, HCN and N2O

Tsang, Wing; Herron, John T.

doi:10.1063/1.555890

Cited by 436 publications

(248 citation statements)

References 4 publications

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“…53 This value of k removal is plausible, especially given the order of magnitude of uncertainty in the flame kinetic data, and is similar to the recommended rate constant for H + HNO of 2.3 × 10 -11 cm 3 molecule -1 s -1 . 54 Thus, our revised H-OSO bond strength obtained ab initio is compatible with the earlier flame observations. The recombination reaction 6, OH + SO f HOSO, has no barrier and therefore is fast (see Figure 7).…”

Section: Iii31 Reactions Involving Hososupporting

confidence: 89%

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO₂ and HS + O₂

et al. 1999

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Unimolecular pathways for the isomerization and/or dissociation of HSOO, HOSO, HSO 2 , and HOOS to H + SO 2 and OH + SO have been investigated computationally, as well as HSO formation via an HSOO intermediate. The atmospheric lifetime of HSO 2 is discussed. Some pathways have no barrier, including OH + SO f HOSO and H + SOO f HSOO and SOOH, while structures and vibrational frequencies of transition states for HOSO f H + SO 2 , HOOS f OH + SO, HOSO f HSO 2 , HSOO f HS + O 2 , and HSO 2 f H + SO 2 have been characterized at the MP2)FULL/6-31G(d) level. Some geometries were further refined at the QCISD/6-311G(d,p) level. Gaussian-2 theory was employed to calculate approximate QCISD(T)/6-311+G-(3df,2p) energy barriers, and the kinetics were analyzed by RRKM theory. Rate constant expressions at the high and low-pressure limits and thermochemical properties for transient intermediates are tabulated, and the results are discussed in the context of atmospheric and combustion chemistry. A revised theoretical H-OSO bond strength is compatible with the flame data for SO 2 -catalyzed recombination of H atoms.

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Section: Iii31 Reactions Involving Hososupporting

confidence: 89%

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO₂ and HS + O₂

et al. 1999

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“…Reaction-rate constants have been defined similar to the analogous reaction of formaldehyde and NO [34]. Figure 1 shows that the proposed mechanism successfully predicts the consumption of the fuel and oxygen and the formation of products without any additive.…”

Section: Mechanism Of Nitrogen Containing Speciesmentioning

confidence: 98%

Influence of EGR compounds on the oxidation of an HCCI-diesel surrogate

Anderlohr

Piperel²,

Cruz³

et al. 2009

Proceedings of the Combustion Institute

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This paper presents an experimental and numerical study of the impact of various additives on the oxidation of a typical automotive surrogate fuel blend, i.e. n-heptane and toluene. It examines the impact of engine re-cycled exhaust gas compounds on the control of a Homogeneous Charge Compression Ignition (HCCI) engine. A series of experiments were performed in a highly diluted Jet-Stirred Reactor (JSR) at pressures of 1 and 10atm (1atm = 101325Pa). The chosen thermo-chemical conditions were close to those characteristic of the pre-ignition period in an HCCI-engine. The influence of various additives, namely nitric oxide (NO), ethylene (C 2 H 4 ) and methanol (CH 3 OH), on the oxidation of a n-heptane/toluene blend was studied over a wide range of temperatures (550-1100K), including the zone of the Negative Temperature Coefficient (NTC).A new detailed chemical kinetic reaction mechanism is proposed for the oxidation of the surrogate fuel. It includes reactions of NO, methanol (CH 3 OH) and ethylene (C 2 H 4 ) and is used to explain the obtained experimental data. The mechanism is further used to theoretically study the impact of other Exhaust Gas Recirculation (EGR) compounds on the hydrocarbon oxidation, namely ethane (C 2 H 6 ), formaldehyde (HCHO) and carbon monoxide (CO).

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“…Table 3.2 are taken from the work of . These include HNCO paths Bowman, 1991 andMelius, 1992) , NCO paths (Tsang, 1992) and HONO paths (Tsang, 1991). Efforts were made to include the most recent reaction constants data for reactions pertaining to NH oxidation and the formation/ constants, taken from Davidson (1991) and .…”

Section: Updated Reaction Mechanismmentioning

confidence: 99%

COMPUTATIONAL MODELING AND EXPERIMENTAL STUDIES ON NOx REDUCTION UNDER PULVERIZED COAL COMBUSTION CONDITIONS

Kumpaty¹,

K²,

Nokku³

et al. 1998

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Chemical Kinetic Data Base for Propellant Combustion I. Reactions Involving NO, NO2, HNO, HNO2, HCN and N2O

Cited by 436 publications

References 4 publications

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO₂ and HS + O₂

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO₂ and HS + O₂

Influence of EGR compounds on the oxidation of an HCCI-diesel surrogate

COMPUTATIONAL MODELING AND EXPERIMENTAL STUDIES ON NOx REDUCTION UNDER PULVERIZED COAL COMBUSTION CONDITIONS

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Chemical Kinetic Data Base for Propellant Combustion I. Reactions Involving NO, NO2, HNO, HNO2, HCN and N2O

Cited by 436 publications

References 4 publications

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO2 and HS + O2

Influence of EGR compounds on the oxidation of an HCCI-diesel surrogate

COMPUTATIONAL MODELING AND EXPERIMENTAL STUDIES ON NOx REDUCTION UNDER PULVERIZED COAL COMBUSTION CONDITIONS

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Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO₂ and HS + O₂

Characterization of Reaction Pathways on the Potential Energy Surfaces for H + SO₂ and HS + O₂