A computational problem solving environment for creating and testing reduced chemical kinetic mechanisms

Montgomery, Christopher J.; Swensen, Dave; Harding, Tyson V.; Cremer, Marc; Bockelie, Mike

doi:10.1016/s0965-9978(01)00054-0

Cited by 16 publications

(5 citation statements)

References 4 publications

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“…The methodologies which help automating the reduction procedures have also been developed. Examples of such methodologies include computer aided reduction method [37] and direct relation graph method [38]. Patel et al [39] combined chemical lumping, reaction elimination and direct graph methods to propose a reduced mechanism for nheptane.…”

Section: Methodology For Mechanism Reductionmentioning

confidence: 99%

A reduced combustion kinetic model for the methanol-gasoline blended fuels on SI engines

Ling

Wang

Yao

2015

Sci. China Technol. Sci.

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A reduced combustion kinetic model for the methanol-gasoline blended fuels for SI engines was developed. Sensitivity analysis and rate constant variation methods were used to optimize the kinetic model. Flame propagation, shock-tube and jet-stirred reactor systems were modeled in CHEMKIN. The laminar flame speed, ignition delay time and change in concentrations of species were simulated using the reduced kinetic model. The simulation results of reduced chemical mechanism agreed well with the relevant experimental data published in the literature. The experimental investigations on engine bench were also carried out. The in-cylinder pressure and exhaust emissions were obtained by using a combustion analyzer and an FTIR (Fourier transform infrared spectroscopy) spectrometer. Meanwhile, an engine in-cylinder CFD model was established in AVL FIRE and was coupled with the proposed reduced chemical mechanism to simulate the combustion process of methanol-gasoline blends. The simulated combustion process showed good agreement with the engine experimental results and the predicted emissions were found to be in accordance with the FTIR results.Methanol-gasoline, chemical mechanism, SI engine, CFD simulation Citation:Ling X C, Wu F, Yao D W. A reduced combustion kinetic model for the methanol-gasoline blended fuels on SI engines. Sci China Tech Sci, 2016, 59: 8192,

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Section: Methodology For Mechanism Reductionmentioning

confidence: 99%

A reduced combustion kinetic model for the methanol-gasoline blended fuels on SI engines

Ling

Wang

Yao

2015

Sci. China Technol. Sci.

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“…By adding different NOx-generating mechanisms such as prompt, nitrous oxides, and ammonia, they introduced new 14-, 15-, and 17-step reduced mechanisms. CARM was developed by Montgomery et al and is linked to CHEMKIN-Pro. This program inverts a full mechanism to a reduced global mechanism based on the given inlet conditions, and the reaction rates are the algebraic functions of the elementary reaction rates.…”

Section: Introductionmentioning

confidence: 99%

“…In 1992, to predict the production and consumption of hydrocarbon radicals in a PSR model, Glarborg et al 40 41 and is linked to CHEMKIN-Pro. This program inverts a full mechanism to a reduced global mechanism based on the given inlet conditions, and the reaction rates are the algebraic functions of the elementary reaction rates.…”

Section: Introductionmentioning

confidence: 99%

Hybrid Algorithm for Development of Reduced Skeletal Kinetic Mechanisms with Specific Species Targeting

Zarch,

Mazaheri,

Khademorezaeian

2024

ACS Omega

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A novel algorithm is introduced to reduce the number of detailed kinetic mechanisms. The algorithm uniquely employs a classification of species and a defined parameter that quantitatively identifies the contribution of each species under a combustion condition of interest with specific species targeting. It also incorporates sensitivity analysis, the directed relation graph (DRG) method, and dynamic refinement. The proposed procedure is applied to the GRI-3.0 mechanism with atmospheric pollutants (CO, CO2, NO, and NO2) targeted in a lean methaneair flame at high pressures. The performance of the reduced mechanism is assessed, and good accuracy with considerable computational cost reduction is achieved. Investigated properties by the perfectly stirred reactor (PSR) model incorporated adiabatic flame temperature and the concentrations of targeted pollutants versus equivalence ratio (0.5−1.2), pressure (1−14 bar), and residence time (0.001−1 s) variations. The maximum prediction errors of temperature and greenhouse gas (GHG) mole fractions' profiles were less than 1%, while NOx versus residence time showed errors of 11.7 and 4%, respectively. Additionally, the flame speed yielded a maximum deviation of less than 2%. The computational cost in a 2D (axisymmetric) simulation revealed a 61% reduction. It is shown that the introduced algorithm is effective and can be applied to large mechanisms aiming for particular species predictions under specified operating conditions with lower computational costs.

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“…Coupling turbulence and heat transfer with the fully detailed chemistry is prohibitive from the standpoint of both CPU time and memory. ,− Therefore, CFD modeling with reduced kinetic models are widely adopted. ,,, Reduced kinetic models for NO x reduction have been reported by several authors. ,,,, Brouwer et al developed and implemented a seven-step global kinetic mechanism (seven reactions with six species) for SNCR chemistry into a three-dimensional CFD simulation.…”

Section: Introductionmentioning

confidence: 99%

Experiment and Computational Fluid Dynamics (CFD) Simulation of Urea-Based Selective Noncatalytic Reduction (SNCR) in a Pilot-Scale Flow Reactor

et al. 2008

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A turbulent reacting flow computational fluid dynamics (CFD) model involving a droplet size distribution function in the discrete droplet phase is first built for selective noncatalytic reduction (SNCR) processes using urea solution as a NO x removal reagent. The model is validated with the experimental data obtained from a pilot-scale urea-based SNCR reactor installed with a 150 kW gas burner. New kinetic parameters of seven chemical reactions for the urea-based NO x reduction are identified and incorporated into the three-dimensional turbulent flow CFD model. The two-phase droplet model with the non-uniform droplet size is also combined with the CFD model to predict the trajectory of the droplets and to examine the mixing between the flue gas and reagents. The maximum NO reduction efficiency of about 80%, experimentally measured at the reactor outlet, is obtained at 940 °C and a normalized stoichiometric ratio (NSR) ) 2.0 under the conditions of 11% excess air and low CO concentration (10-15 ppm). At the reaction temperature of 940 °C, the difference of a maximum of 10% between experiments and simulations of the NO reduction percentage is observed for NSR ) 1.0, 1.5, and 2.0. The ammonia slip is overestimated in CFD simulation at low temperatures, especially lower than 900 °C. However, the CFD simulation results above 900 °C show a reasonable agreement with the experimental data of NO x reduction and ammonia slip as a function of the NSR.

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A computational problem solving environment for creating and testing reduced chemical kinetic mechanisms

Cited by 16 publications

References 4 publications

A reduced combustion kinetic model for the methanol-gasoline blended fuels on SI engines

A reduced combustion kinetic model for the methanol-gasoline blended fuels on SI engines

Hybrid Algorithm for Development of Reduced Skeletal Kinetic Mechanisms with Specific Species Targeting

Experiment and Computational Fluid Dynamics (CFD) Simulation of Urea-Based Selective Noncatalytic Reduction (SNCR) in a Pilot-Scale Flow Reactor

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