Lumped chemical kinetic modelling of raw and torrefied biomass under pressurized pyrolysis

There is a need for fast and reliable emissions prediction tools in the design, development and performance analysis of gas turbine combustion systems to predict emissions such as NOx, CO. Hybrid emissions prediction tools are defined as modelling approaches that (1) use computational fluid dynamics (CFD) or component modelling methods to generate flow field information, and (2) integrate them with detailed chemical kinetic modelling of emissions using chemical reactor network (CRN) techniques. This paper presents a review and comparison of hybrid emissions prediction tools and uncertainty quantification (UQ) methods for gas turbine combustion systems. In the first part of this study, CRN solvers are compared on the bases of some selected attributes which facilitate flexibility of network modelling, implementation of large chemical kinetic mechanisms and automatic construction of CRN. The second part of this study deals with UQ, which is becoming an important aspect of the development and use of computational tools in gas turbine combustion chamber design and analysis. Therefore, the use of UQ technique as part of the generalized modelling approach is important to develop a UQ-enabled hybrid emissions prediction tool. UQ techniques are compared on the bases of the number of evaluations and corresponding computational cost to achieve desired accuracy levels and their ability to treat deterministic models for emissions prediction as black boxes that do not require modifications. Recommendations for the development of UQ-enabled emissions prediction tools are made.

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A chemical kinetic modelling study of the mechanism of soot reduction by oxygenated additives in diesel engines

International Journal of Engine Research ◽

10.1243/1468087011545406 ◽

2001 ◽

Vol 2 (3) ◽

pp. 163-175 ◽

Cited By ~ 4

Author(s):

P Nag ◽

K-H Song ◽

T A Litzinger ◽

D C Haworth

Keyword(s):

Diesel Engines ◽

Kinetic Modelling ◽

Chemical Kinetic ◽

Oxygenated Additives ◽

Modelling Study

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Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

Nature Chemistry ◽

10.1038/nchem.2454 ◽

2016 ◽

Vol 8 (4) ◽

pp. 331-337 ◽

Cited By ~ 71

Author(s):

Jonathan E. Sutton ◽

Wei Guo ◽

Markos A. Katsoulakis ◽

Dionisios G. Vlachos

Keyword(s):

Electronic Structure ◽

Kinetic Modelling ◽

Chemical Kinetic ◽

Correlated Parameters

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Respiration Rate Measurement and Chemical Kinetic Modelling for Mung Bean Sprouts

Journal of Food Process Engineering ◽

10.1111/jfpe.12346 ◽

2016 ◽

Vol 40 (1) ◽

pp. e12346

Author(s):

Junran Chen ◽

Yunfeng Hu ◽

Jianming Wang ◽

Yao Yao ◽

Hanyan Hu

Keyword(s):

Respiration Rate ◽

Mung Bean ◽

Kinetic Modelling ◽

Chemical Kinetic ◽

Rate Measurement ◽

Mung Bean Sprouts ◽

Respiration Rate Measurement ◽

Bean Sprouts

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Reactions of isoprene and sulphoxy radical-anions – a possible source of atmospheric organosulphites and organosulphates

Atmospheric Chemistry and Physics ◽

10.5194/acp-9-2129-2009 ◽

2009 ◽

Vol 9 (6) ◽

pp. 2129-2140 ◽

Cited By ~ 38

Author(s):

K. J. Rudziński ◽

L. Gmachowski ◽

I. Kuznietsova

Keyword(s):

Sulphuric Acid ◽

Atmospheric Aerosols ◽

Kinetic Modelling ◽

Chemical Kinetic ◽

Chemical Mechanism ◽

Spectrometric Analysis ◽

Radical Anions ◽

Structural Isomers ◽

Derivatives Of ◽

Good Agreement

Abstract. Transformation of isoprene coupled with auto-oxidation of SIV in aqueous solutions was studied experimentally and by chemical-kinetic modelling over a broad range of solution acidities (pH=3–9) to complement the research on aqueous-phase and heterogeneous transformation of isoprene reported recently by many laboratories. Isoprene significantly slowed down the auto-oxidation in acidic and basic solutions, and accelerated it slightly in neutral solutions. Simultaneously, production of sulphate ions and formation of solution acidity were significantly reduced. Formation of sulphite and sulphate derivatives of isoprene - sulphurous acid mono-(2-methyl-4-oxo-but-2-enyl) ester (m/z=163), sulphurous acid mono-(4-hydroxy-2-methyl-but-2-enyl) ester (m/z=165), sulphuric acid mono-(2-methyl-4-oxo-but-2-enyl) ester (m/z=179), sulphuric acid mono-(4-hydroxy-2-methyl-but-2-enyl) ester (m/z=181), and possible structural isomers of these species – was indicated by electrospray ionisation mass spectrometric analysis of post-reaction mixtures. The experimental results were explained by changes in a subtle quantitative balance of three superimposed processes whose rates depended in different manner on the acidity of reacting solutions – the scavenging of sulphoxy radical-anions by isoprene, the formation of sulphoxy radical-anions during further reactions of isoprene radicals, and the auto-oxidation of SIV itself. A chemical mechanism based on this idea was explored numerically to show good agreement with experimental data. In basic and neutral solutions, the model overestimated the consumption of isoprene, probably because reactions of primary sulphite and sulphate derivatives of isoprene with sulphoxy radical-anions were not included. Interaction of isoprene with sulphur(IV) species and oxygen can possibly result in formation of new organosulphate and organosulphite components of atmospheric aerosols and waters, and influence the distribution of reactive sulphur and oxygen species in isoprene-emitting organisms exposed to SIV pollutants.

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Chemical Kinetic Modelling of the Evolution of Gaseous Aerosol Precursors Within a Gas Turbine Engine

Volume 1: Turbo Expo 2004 ◽

10.1115/gt2004-53704 ◽

2004 ◽

Author(s):

A. R. Clague ◽

C. W. Wilson ◽

M. Pourkashanian ◽

L. Ma

Keyword(s):

Gas Turbine ◽

Kinetic Models ◽

Kinetic Modelling ◽

Initial Boundary ◽

Chemical Kinetic ◽

Gas Turbine Engine ◽

Gaseous Product ◽

Turbine Engine ◽

Modelling Studies ◽

The University

A sequence of kinetic models has been developed to simulate the chemical processes occurring throughout the hot section of a modern gas turbine engine. The work was performed as part of the EU funded PARTEMIS programme, which was designed to investigate the effect of both engine condition and fuel sulphur content on the production of gaseous aerosol precursor such as SO3, H2SO4 and HONO. For the PARTEMIS programme, a Hot End Simulator (HES) was designed to recreate the thermodynamic profile through which the hot gases pass after leaving the combustor. Combustion rig tests were performed in which the concentrations of gaseous product species were measured at the exits of both the combustor and the HES. These measurements were used to validate the kinetic models. The combustor was modelled by a sequence of five perfectly stirred reactors, using the Combustor Model Interface (CMI) developed at the University of Leeds. The CMI allows for the addition of dilution air at each stage of the combustor as well as re-circulation between each stage. The results at the combustor exit were then used as initial boundary conditions for the HES model, which followed the evolution of reacting gases through each of the pressure stages of the HES. This combination of the two models allowed the chemistry occurring throughout an engine, from combustor inlet to turbine exit, to be simulated. The principal aim of this modelling programme was to determine the extent of conversion of the sulphur (IV) species, SO2, to the sulphur (VI) species, SO3 and H2SO4. The predicted level of this conversion at the exit of the HES was found to be in very good agreement with the experimentally measured values. These values were lower than had been previously determined by modelling studies and this was found to result from changes made to the thermodynamic properties of the key intermediate, HOSO2, following recent experimental measurements. The results also showed that for these tests, the predominant sulphur conversion process occurred within the combustor itself rather than the turbine or beyond.

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