Kinetic modeling of the reduction of nitric oxide in combustion products by isocyanic acid

Miller, James A.; Bowman, Craig T.

doi:10.1002/kin.550230403

Cited by 168 publications

(110 citation statements)

References 27 publications

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“…Dean and Bozzelli [3] consider several possible product channels for this reaction. From QRRK calculations they obtained a rate coefficient that is much lower and has strong temperature dependence, to the extent that this product channel accounts for less than 1% of the reaction up to 2000 K. Glarborg and Miller [1] do not include this product channel, but assume that the products are NO ϩ HCO, for which they use a rate coefficient, estimated as an upper limit by Miller and Bowman [38], and similar to Dean and Bozzelli's [3] QRRK calculation.…”

Section: Reactions Of Nomentioning

confidence: 99%

An investigation of important gas-phase reactions of nitrogenous species from the simulation of experimental measurements in combustion systems

Hughes

Tomlin

Hampartsoumian

et al. 2001

Combustion and Flame

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Simulated results from a detailed elementary reaction mechanism for nitrogen-containing species in flames consisting of hydrogen, C 1 or C 2 fuels are presented, and compared with bulk experimental measurements of nitrogen-containing species in a variety of combustion systems including flow reactors, perfectly stirred reactors, and low pressure laminar flames. Sensitivity analysis has been employed to highlight the important reactions of nitrogenous species in each system. The rate coefficients for these reactions have been compared against the expressions used in three other recent reaction mechanisms: version 3.0 of the GRI mechanism, the mechanism of Glarborg, Miller and co-workers, and that of Dean and Bozzelli. Such comparisons indicate that there are still large discrepancies in the reaction mechanisms used to describe nitrogen chemistry in combustion systems. Reactions for which further measurements and evaluations are required are identified and the differences between the major mechanisms available are clearly demonstrated.

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Section: Reactions Of Nomentioning

confidence: 99%

An investigation of important gas-phase reactions of nitrogenous species from the simulation of experimental measurements in combustion systems

Hughes

Tomlin

Hampartsoumian

et al. 2001

Combustion and Flame

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“…20 The CHNO isomers (most prominently HNCO) are expected to participate in interstellar chemistry and to play a major role in the RAPRENO x process for NO reduction in combustion. 18,[21][22][23] HNCO is considered also to be quasi-linear, exhibiting a barrier to linearity of 1899 cm −1 according to a semirigid bender analysis of Niedenhoff et al 24 Whereas both HCNO and HNCO possess very rich rovibrational spectra in the gas phase, 2,4-9 HOCN could be studied solely under matrix conditions. 20,25 For HNCO and HOCN, Pinnavaia et al reported only perturbational results.…”

Section: Introductionmentioning

confidence: 99%

Equilibrium structure and energetics of CHNO isomers: Steps towards ab initio rovibrational spectra of quasi-linear molecules

Mladenović

Lewerenz

2008

Chemical Physics

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“…The REI kinetic model for the formation of nitrogen oxides in hydrocarbon flames was assembled from a number of references in the literature. The basic mechanism is that of Miller and Bowman (1991), with additions and revisions from Dean, Hanson, and Bowman (1991) from their article in J. Phys. Chem.…”

Section: Nox Formation In Premixed Flamesmentioning

confidence: 99%

A Computational Workbench Environment for Virtual Power Plant Simulation

Bockelie¹,

Swensen²,

Denison³

et al. 2004

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In this report is described the work effort to develop and demonstrate a software framework to support advanced process simulations to evaluate the performance of advanced power systems. Integrated into the framework are a broad range of models, analysis tools, and visualization methods that can be used for the plant evaluation. The framework provides a tightly integrated problem-solving environment, with plug-and-play functionality, and includes a hierarchy of models, ranging from fast running process models to detailed reacting CFD models. The framework places no inherent limitations on the type of physics that can be modeled, numerical techniques, or programming languages used to implement the equipment models, or the type or amount of data that can be exchanged between models. Tools are provided to analyze simulation results at multiple levels of detail, ranging from simple tabular outputs to advanced solution visualization methods. All models and tools communicate in a seamless manner. The framework can be coupled to other software frameworks that provide different modeling capabilities.Three software frameworks were developed during the course of the project. The first framework focused on simulating the performance of the DOE Low Emissions Boiler System Proof of Concept facility, an advanced pulverized-coal combustion-based power plant. The second framework targeted simulating the performance of an Integrated coal Gasification Combined Cycle -Fuel Cell Turbine (IGCC-FCT) plant configuration. The coal gasifier models included both CFD and process models for the commercially dominant systems. Interfacing models to the framework was performed using VES-Open, and tests were performed to demonstrate interfacing CAPE-Open compliant models to the framework. The IGCC-FCT framework was subsequently extended to support Virtual Engineering concepts in which plant configurations can be constructed and interrogated in a three-dimensional, user-centered, interactive, immersive environment. The Virtual Engineering Framework (VEF), in effect a prototype framework, was developed through close collaboration with NETL supported research teams from Iowa State University Virtual Reality Applications Center (ISU-VRAC) and Carnegie Mellon University (CMU). The VEF is open source, compatible across systems ranging from inexpensive desktop PCs to large-scale, immersive facilities and provides support for heterogeneous distributed computing of plant simulations. The ability to compute plant economics through an interface that coupled the CMU IECM tool to the VEF was demonstrated, and the ability to couple the VEF to Aspen Plus, a commercial flowsheet modeling tool, was demonstrated. Models were interfaced to the framework using VES-Open. Tests were performed for interfacing CAPE-Open-compliant models to the framework. Where available, the developed models and plant simulations have been benchmarked against data from the open literature. The VEF has been installed at NETL.The VEF provides simulation capabilities not availab...

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Kinetic modeling of the reduction of nitric oxide in combustion products by isocyanic acid

Cited by 168 publications

References 27 publications

An investigation of important gas-phase reactions of nitrogenous species from the simulation of experimental measurements in combustion systems

An investigation of important gas-phase reactions of nitrogenous species from the simulation of experimental measurements in combustion systems

Equilibrium structure and energetics of CHNO isomers: Steps towards ab initio rovibrational spectra of quasi-linear molecules

A Computational Workbench Environment for Virtual Power Plant Simulation

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