An Investigation of Combustion Properties of a Gasoline Primary Reference Fuel Surrogate Blended With Butanol

2019 ◽  
Author(s):  
Sandra Richter ◽  
Marina Braun-Unkhoff ◽  
Jürgen Herzler ◽  
Torsten Methling ◽  
Clemens Naumann ◽  
...  
Keyword(s):  
Chemical Kinetic ◽  
Reaction Model ◽  
Attractive Alternative ◽  
Kinetic Reaction ◽  
Heat Engines ◽  
Elevated Pressures ◽  
Ignition Delay Times ◽  
Comprehensive Knowledge ◽  
Combustion Properties ◽  
Primary Reference

Abstract Currently, many research studies are exploring opportunities for the use of novel fuels and of their blends with conventional, i.e. petroleum-based fuels. To pave the way for their acceptance and implementation in the existing energy market, a comprehensive knowledge about their combustion properties is inevitable, among others. Within this context, alcohols, with butanol in particular, are considered as attractive candidates for the needed de-fossilization of the energy sector. In this work, we report on the oxidation of mixtures of n-heptane/i-octane (PRF90, primary reference fuel, a gasoline surrogate) and addition of n-butanol, 20% and 40%, respectively, in a combined experimental and modeling effort. The focus was set on two fundamental combustion properties: (i) Ignition delay times measured in a shock tube, at ambient and elevated pressures, for stoichiometric mixtures, and (ii) Laminar burning velocities, at ambient and elevated pressures. Moreover, two detailed chemical kinetic reaction mechanisms, with an in-house model among them, have been used for investigating and analyzing the combustion of these mixtures. In general, the experimental data agree well with the model predictions of the in-house reaction model, for the temperatures, pressures, and fuel-air ratios studied. Room for improvements is seen for PRF90. The results achieved were also compared to those of n-butanol reported recently; the findings demonstrated clearly the effect of the n-butanol sub model on binary fuel-air mixtures consisting of PRF and n-butanol. From the present work it can be concluded that the addition of n-butanol to gasoline appears to be an attractive alternative fuel for most types of heat engines.

An Investigation of Combustion Properties of Butanol and its Potential for Power Generation

2017 ◽  
Author(s):  
Torsten Methling ◽  
Sandra Richter ◽  
Trupti Kathrotia ◽  
Marina Braun-Unkhoff ◽  
Clemens Naumann ◽  
...  
Keyword(s):  
Ignition Delay ◽  
Laminar Flame ◽  
Cone Angle ◽  
Transformation Method ◽  
Chemical Kinetic ◽  
Reaction Model ◽  
Ignition Delay Times ◽  
Combustion Properties ◽  
Delay Times ◽  
Reaction Models

Over the last years, global concerns about energy security and climate change have resulted in many efforts focusing on the potential utilization of non-petroleum-based, i.e. bio-derived, fuels. In this context, n-butanol has recently received high attention because it can be produced sustainably. A comprehensive knowledge about its combustion properties is inevitable to ensure an efficient and smart use of n-butanol if selected as a future energy carrier. In the present work, two major combustion characteristics, here laminar flame speeds applying the cone-angle method and ignition delay times applying the shock tube technique, have been studied, experimentally and by modeling exploiting detailed chemical kinetic reaction models, at ambient and elevated pressures. The in-house reaction model was constructed applying the RMG-method. A linear transformation method recently developed, linTM, was exploited to generate a reduced reaction model needed for an efficient, comprehensive parametric study of the combustion behavior of n-butanol/hydrocarbon mixtures. All experimental data were found to agree with the model predictions of the in-house reaction model, for all temperatures, pressures, and fuel-air ratios. On the other hand, calculations using reaction models from the open literature mostly overpredict the measured ignition delay times by about a factor of two. The results are compared to those of ethanol, with ignition delay times very similar and laminar flame speeds of n-butanol slightly lower, at atmospheric pressure.

An Investigation of Combustion Properties of Butanol and Its Potential for Power Generation

2018 ◽  
Vol 140 (9) ◽  
Author(s):  
Torsten Methling ◽  
Sandra Richter ◽  
Trupti Kathrotia ◽  
Marina Braun-Unkhoff ◽  
Clemens Naumann ◽  
...  
Keyword(s):  
Ignition Delay ◽  
Laminar Flame ◽  
Cone Angle ◽  
Transformation Method ◽  
Chemical Kinetic ◽  
Reaction Model ◽  
Ignition Delay Times ◽  
Combustion Properties ◽  
Delay Times ◽  
Reaction Models

Over the last years, global concerns about energy security and climate change have resulted in many efforts focusing on the potential utilization of nonpetroleum-based, i.e., bioderived, fuels. In this context, n-butanol has recently received high attention because it can be produced sustainably. A comprehensive knowledge about its combustion properties is inevitable to ensure an efficient and smart use of n-butanol if selected as a future energy carrier. In the present work, two major combustion characteristics, here laminar flame speeds applying the cone-angle method and ignition delay times applying the shock tube technique, have been studied, experimentally, and by modeling exploiting detailed chemical kinetic reaction models, at ambient and elevated pressures. The in-house reaction model was constructed applying the reaction model generation (RMG)-method. A linear transformation method recently developed, linTM, was exploited to generate a reduced reaction model needed for an efficient, comprehensive parametric study of the combustion behavior of n-butanol-hydrocarbon mixtures. All experimental data were found to agree with the model predictions of the in-house reaction model, for all temperatures, pressures, and fuel-air ratios. On the other hand, calculations using reaction models from the open literature mostly overpredict the measured ignition delay times by about a factor of two. The results are compared to those of ethanol, with ignition delay times very similar and laminar flame speeds of n-butanol slightly lower, at atmospheric pressure.

Reaction Model Development of Selected Aromatics as Relevant Molecules of a Kerosene Surrogate – The Importance of M-Xylene Within the Combustion of 1,3,5-Trimethylbenzene

2021 ◽  
Author(s):  
Astrid Ramirez Hernandez ◽  
Trupti Kathrotia ◽  
Torsten Methling ◽  
Marina Braun-Unkhoff ◽  
Uwe Riedel
Keyword(s):  
Atmospheric Pressure ◽  
Burning Velocity ◽  
Model Development ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Reaction Model ◽  
Pollutant Emissions ◽  
Similar Species ◽  
Ignition Delay Times ◽  
Wide Range

Abstract The development of advanced reaction models to predict pollutant emissions in aero-engine combustors usually relies on surrogate formulations of a specific jet fuel for mimicking its chemical composition. 1,3,5-trimethylbenzene is one of the suitable components to represent aromatics species in those surrogates. However, a comprehensive reaction model for 1,3,5-trimethylbenzene combustion requires a mechanism to describe the m-xylene oxidation. In this work, the development of a chemical kinetic mechanism for describing the m-xylene combustion in a wide parameter range (i.e. temperature, pressure, and fuel equivalence ratios) is presented. The m-xylene reaction submodel was developed based on existing reaction mechanisms of similar species such as toluene and reaction pathways adapted from literature. The sub-model was integrated into an existing detailed mechanism that contains the kinetics of a wide range of n-paraffins, iso-paraffins, cyclo-paraffins, and aromatics. Simulation results for m-xylene were validated against experimental data available in literature. Results show that the presented m-xylene mechanism correctly predicts ignition delay times at different pressures and temperatures as well as laminar burning velocities at atmospheric pressure and various fuel equivalence ratios. At high pressure, some deviations of the calculated laminar burning velocity and the measured values are obtained at stoichiometric to rich equivalence ratios. Additionally, the model predicts reasonably well concentration profiles of major and intermediate species at different temperatures and atmospheric pressure.

scholarly journals Alternative Fuels Based on Biomass: An Experimental and Modeling Study of Ethanol Cofiring to Natural Gas

2015 ◽  
Vol 137 (9) ◽  
Author(s):  
Marina Braun-Unkhoff ◽  
Jens Dembowski ◽  
Jürgen Herzler ◽  
Jürgen Karle ◽  
Clemens Naumann ◽  
...  
Keyword(s):  
Power Generation ◽  
Natural Gas ◽  
Gas Turbine ◽  
Kinetic Modeling ◽  
Ignition Delay ◽  
Chemical Kinetic ◽  
Parameter Range ◽  
Ignition Delay Times ◽  
Combustion Properties ◽  
Delay Times

In response to the limited resources of fossil fuels as well as to their combustion contributing to global warming through CO2 emissions, it is currently discussed to which extent future energy demands can be satisfied by using biomass and biogenic by-products, e.g., by cofiring. However, new concepts and new unconventional fuels for electric power generation require a re-investigation of at least the gas turbine burner if not the gas turbine itself to ensure a safe operation and a maximum range in tolerating fuel variations and combustion conditions. Within this context, alcohols, in particular, ethanol, are of high interest as alternative fuel. Presently, the use of ethanol for power generation—in decentralized (microgas turbines) or centralized gas turbine units, neat, or cofired with gaseous fuels like natural gas (NG) and biogas—is discussed. Chemical kinetic modeling has become an important tool for interpreting and understanding the combustion phenomena observed, for example, focusing on heat release (burning velocities) and reactivity (ignition delay times). Furthermore, a chemical kinetic reaction model validated by relevant experiments performed within a large parameter range allows a more sophisticated computer assisted design of burners as well as of combustion chambers, when used within computational fluid dynamics (CFD) codes. Therefore, a detailed experimental and modeling study of ethanol cofiring to NG will be presented focusing on two major combustion properties within a relevant parameter range: (i) ignition delay times measured in a shock tube device, at ambient (p = 1 bar) and elevated (p = 4 bar) pressures, for lean (φ = 0.5) and stoichiometric fuel–air mixtures, and (ii) laminar flame speed data at several preheat temperatures, also for ambient and elevated pressure, gathered from literature. Chemical kinetic modeling will be used for an in-depth characterization of ignition delays and flame speeds at technical relevant conditions. An extensive database will be presented identifying the characteristic differences of the combustion properties of NG, ethanol, and ethanol cofired to NG.

Comparative Analysis of Detailed and Reduced Chemical Models of N-Dodecane

2019 ◽  
Author(s):  
Chenwei Zheng ◽  
Mazen A. Eldeeb ◽  
Deshawn Coombs ◽  
Benjamin Akih-Kumgeh
Keyword(s):  
Comparative Analysis ◽  
Model Reduction ◽  
Chemical Kinetic ◽  
Combustion Analysis ◽  
Reduced Models ◽  
Chemical Models ◽  
Ignition Delay Times ◽  
Combustion Properties ◽  
Alternative Species ◽  
Kinetic Effects

Abstract For the purposes of combustion analysis, n-dodecane is used as the surrogate or a surrogate component for biodiesel and jet fuel. In order to capture kinetic effects in computational combustion, detailed and reduced models of n-dodecane are therefore used. This paper presents a comparative analysis of selected detailed chemical kinetic models of n-dodecane as well as reduction of these detailed models to more compact skeletal versions. The selected models are compared based on their ability to predict ignition phenomena. Measured ignition delay times from the literature are used as references. Both low- and high-temperature ignition simulations are considered. To further facilitate future computational combustion analysis, the detailed models are reduced using the Alternative Species Elimination (ASE) approach reported by Akih-Kumgeh and Bergthorson (Energy & Fuels, 2316–2326, 2013). The resulting skeletal models are compared in terms of their retained species, ranked species sensitivities, and kinetic parameters of the key reactions. Furthermore, within the framework of this paper, another model reduction technique is explored. The aim of this method is to further decrease model reduction time since this is often considered as a weakness of the otherwise effective ASE method. The resulting models from this exploratory reduction approach are compared with those obtained from the ASE method in terms of species retained and the accuracy with which combustion properties from the detailed models are predicted. Further chemical kinetic analysis of the reduced models is carried out with the aim of explaining observed similarities and differences.

A Detailed and Reduced Reaction Mechanism of Biomass-Based Syngas Fuels

2010 ◽  
Vol 132 (9) ◽  
Author(s):  
Marina Braun-Unkhoff ◽  
Nadezhda Slavinskaya ◽  
Manfred Aigner
Keyword(s):  
Reaction Mechanism ◽  
Laminar Flame ◽  
Chemical Kinetic ◽  
Laminar Flame Speed ◽  
Predictive Capability ◽  
Kinetic Reaction ◽  
Auto Ignition ◽  
Combustion Properties ◽  
Detailed Chemical ◽  
Good Agreement

In the present work, the elaboration of a reduced kinetic reaction mechanism is described, which predicts reliably fundamental characteristic combustion properties of two biogenic gas mixtures consisting mainly of hydrogen, methane, and carbon monoxide, with small amounts of higher hydrocarbons (ethane and propane) in different proportions. From the in-house detailed chemical kinetic reaction mechanism with about 55 species and 460 reactions, a reduced kinetic reaction mechanism was constructed consisting of 27 species and 130 reactions. Their predictive capability concerning laminar flame speed (measured at T0=323 K, 373 K, and 453 K, at p=1 bar, 3 bars, and 6 bars for equivalence ratios φ between 0.6 and 2.2) and auto ignition data (measured in a shock tube between 1035 K and 1365 K at pressures around 16 bars for φ=0.5 and 1.0) are discussed in detail. Good agreement was found between experimental and calculated values within the investigated parameter range.

An Investigation of Fundamental Combustion Properties of the Oxygenated Fuels DME and OME1

2020 ◽  
Author(s):  
John M. Ngugi ◽  
Sandra Richter ◽  
Marina Braun-Unkhoff ◽  
Clemens Naumann ◽  
Uwe Riedel
Keyword(s):  
Gas Turbines ◽  
Fossil Fuels ◽  
Laminar Flame ◽  
Chemical Kinetic ◽  
Transport Sector ◽  
Renewable Energy Resources ◽  
Fuel Blend ◽  
Design And Optimization ◽  
Elevated Pressures ◽  
Combustion Properties

Abstract Demands of energy will increase worldwide. The use of alternative and renewable energy resources is an attractive option to counteract climate change connected with the burning of fossil fuels. Moreover, improvements in fuel flexibility are a pre-requisite to meet the challenge of a sustainable production of energy in the near future. Within this context, oxygenated molecules, in particular ethers are of high interest because they can be produced renewably. In addition, ethers are promising considerably reduced emissions of particles and soot. In future, ethers might play a role as an alternative fuel (blend) for power generation in gas turbines and in the transport sector. Dimethylether (DME: CH3OCH3) and oxymethylenether (OMEn: CH3O(CH2O)nCH3) are regarded as some of the most promising alternatives to fossil fuels, in particular in compression ignition engines. In this work, we report on a combined experimental and modeling study: The oxidation of mixtures of dimethylether as well as of the simplest oxymethylenether (OME1) was investigated. The focus was put on two fundamental combustion properties: (i) ignition delay times measured in a shock tube device, at ambient and elevated pressures up to 16 bar, for stoichiometric mixtures, and (ii) laminar flame speed data, at ambient and elevated pressures up to 6 bar, determined for OME1. The experimental data base was used for the validation of several detailed chemical-kinetic reaction mechanisms taken from literature. Sensitivity analysis was performed for the two selected targets to allow a better insight into the oxidation network within the envisaged wide parameter range. The findings of the present work will contribute to a better understanding of the combustion of these specific ethers, and to the design and optimization of burners and engines as well.

Development of a Detailed JP-8/Jet-A Chemical Kinetic Mechanism for High Pressure Conditions in Gas Turbine Combustors

2006 ◽  
Author(s):  
M. A. Mawid ◽  
B. Sekar
Keyword(s):  
High Pressure ◽  
Reaction Mechanism ◽  
Chemical Kinetic ◽  
Reflected Shock Wave ◽  
Kinetic Rate ◽  
Kinetic Reaction ◽  
Reflected Shock ◽  
Ignition Delay Times ◽  
Delay Times ◽  
Pressure Independent

Pressure conditions under which chemical reactions proceed in gas turbine combustors impact the behavior of the combustion process by either increasing or decreasing the reaction rates depending on whether these reactions are unimolecular/recombination or chemically activated bimolecular reactions. Some reactions are pressure independent such as H-abstraction reactions, while others are conditionally pressure independent if they are not at their either low or high limits. The recombination and decomposition of kinetic reactions rate constants change relative to their limiting values as the pressure and/or temperature conditions vary and as a result the reactants concentrations and reactions pathways are also influenced. In this study, pressure-dependent kinetic rate parameters for 39 elementary reactions have been added to our detailed JP-8/Jet-A kinetic reaction mechanism, we have developed [1–3, 23, 58], to model ignition of JP-8 and Jet-A fuels behind a reflected shock wave. The main objective is to develop a detailed chemical kinetic reaction mechanism for low and high pressure combustion conditions, using a 6-component surrogate fuel blend considered to represent the actual (petroleum-derived) JP-8 and Jet-A fuels. The pressure-dependent kinetic rate parameters for 39 reactions have been incorporated into our low pressure detailed JP-8 chemical kinetic reaction mechanism to generate the fall-off curves for the Arrehnius rate parameters required for low and high pressure ignition analysis. The new JP-8 detailed mechanism has been evaluated, using a stoichiometric JP-8/02/N2 and Jet-A/air mixtures, over a temperature range of 968–1639 K and a pressure range of 10 to 34 atmosphere by predicting auto-ignition delay times and comparing them to the shock tube ignition data of Minsk, Sarikovskii, and Hanson [56]. The results indicated that the developed JP-8/Jet-A reaction mechanism is capable of reproducing the qualitative ignition trends of the measured ignition data behind a reflected shock wave. However, the detailed kinetic reaction mechanism overestimated the measured ignition delay times. The results also suggested that additional more reactions are high pressure-dependent under the conditions considered in this study and as such a need still exists for experimentally measured kinetic rate coefficients for high pressure ignition and combustion conditions. This study, therefore, warrants further experiments and detailed kinetic analysis.

HEEDS Optimized HyChem Mechanisms

2017 ◽  
Author(s):  
Graham Goldin ◽  
Zhuyin Ren ◽  
Yang Gao ◽  
Tianfeng Lu ◽  
Hai Wang ◽  
...  
Keyword(s):  
High Temperature ◽  
Ignition Delay ◽  
Laminar Flame ◽  
Chemical Kinetic ◽  
Flame Speed ◽  
Cfd Simulations ◽  
Transportation Fuels ◽  
Ignition Delay Times ◽  
Combustion Properties ◽  
Fuel Pyrolysis

Transportation fuels consist of a large number of hydrocarbon components and combust through an even larger number of intermediates. Detailed chemical kinetic models of these fuels typically consist of hundreds of species, and are computationally expensive to include directly in 3D CFD simulations. HyChem (Hybrid Chemistry) is a recently proposed modeling approach for high-temperature fuel oxidation based on the assumptions that fuel pyrolysis is fast compared to the subsequent oxidation of the small fragments, and that, although their proportions may differ, all fuels pyrolyse to similar sets of these fragment species. Fuel pyrolysis is hence modeled with a small set of lumped reactions, and oxidation is described by a compact C0-4 foundation chemistry core. The stoichiometric coefficients of the global pyrolysis reactions are determined to match experimental or detailed mechanism computational data, such as shock-tube pyrolysis products, ignition delays and laminar flame speeds. The model is then validated against key combustion properties, including ignition delays, laminar flame speeds and extinction strain rates. The resulting HyChem model is relatively small and computationally tractable for 3D CFD simulations in complex geometries. This paper applies the HEEDS optimization tool to find optimal pyrolysis reaction stoichiometric coefficients for high-temperature combustion of two fuels, namely Jet-A and n-heptane, using a 47 species mechanism. It was found that optimizing on experimental ignition delay and laminar flame speed targets yield better agreement for ignition delay times and flame speeds than optimizing on pyrolysis yield targets alone. For Jet-A, good agreement for ignition delays and flame speeds were obtained by using both ignition delay and flame speeds as targets. For n-heptane, a trade-off between ignition delay and flame speed was found, where increased target weights for ignition delay resulted in worse flame speed predictions, and visa-versa.

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