A novel machine learning based lumping approach for the reduction of large kinetic mechanisms for plasma-assisted combustion applications
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Rekkas-Ventiris, Georgios (ORCID:0000000226586586)↗
SEARCH · Engineering Papers
Results for “ignition prediction”
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Experimental and kinetic modeling study of tetralin: A naphtheno-aromatic fuel for gasoline, jet and diesel surrogates
Distillate fuels contain significant proportions of naphtheno-aromatic components and tetralin is a suitable surrogate component to represent this molecular moiety. The presence of aromatic and naphthyl rings makes kinetic modeling of tetralin very challenging. Primary radicals formed during the oxidation of tetralin can be aryl, benzylic or paraffinic in nature. Using available information on reaction paths and rate constants of naphthenes and alkyl-aromatics, in this study a kinetic model of tetralin has been developed with emphasis on low-temperature chemistry and high-pressure conditions. Due to the lack of high-level quantum chemical calculations on reaction pathways of tetralin, analogous rates from ab-initio studies on benzylic and paraffinic radicals have been adopted here. Some modifications to the reaction rate rules are incorporated to account for the unique characteristics of tetralin's molecular structure. Important reaction channels have been identified using reaction path and brute force sensitivity analyses. In order to investigate the model performance at low temperatures, new experiments are carried out in a rapid compression machine on blends of tetralin and 3-methylpentane. Blending of low-reactivity tetralin with a high-reactivity alkane allowed the investigation of tetralin ignition at very low temperatures (665 – 856 K). The kinetic model developed in the current study is found to predict the current experiments and literature data adequately. The new model will aid in high-fidelity surrogate predictions at engine-relevant conditions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A 30-cm diameter argon ion source
A 30 cm diameter argon ion source was evaluated. Ion source beam currents up to 4a were extracted with ion energies ranging from 0.2 to 1.5 KeV. An ion optics scaling relation was developed for predicting ion beam extraction capability as a function of total extraction voltage, gas type, and screen grid open area. Ignition and emission characteristics of several hollow cathode geometries were assessed for purposes of defining discharge chamber and neutralizer cathodes. Also presented are ion beam profile characteristics which exhibit broad beam capability well suited for ion beam sputtering applications.
Sovey, J. S.↗
A 30-cm diameter argon ion source
A 30-cm diameter argon ion source was evaluated. Ion source beam currents up to 4A were extracted with ion energies ranging from 0.2 to 1.5 KeV. An ion optics scaling relation was developed for predicting ion beam extraction capability as a function of total extraction voltage, gas type and screen grid open area. Ignition and emission characteristics of several hollow cathode geometries were assessed for purposes of defining discharge chamber and neutralizer cathodes. Also presented are ion beam profile characteristics which exhibit broad beam capability well suited for ion beam sputtering applications.
Sovey, J. S.↗
Utilization of waste heat in trucks for increased fuel economy
Improvements in fuel economy for a broad spectrum of truck engines and waste heat utilization concepts are evaluated and compared. The engines considered are the diesel, spark ignition, gas turbine, and Stirling. The waste heat utilization concepts include preheating, regeneration, turbocharging, turbocompounding, and Rankine engine compounding. Predictions were based on fuel-air cycle analyses, computer simulation, and engine test data. The results reveal that diesel driving cycle performance can be increased by 20% through increased turbocharging, turbocompounding, and Rankine engine compounding. The Rankine engine compounding provides about three times as much improvement as turbocompounding but also costs about three times as much. Performance for either is approximately doubled if applied to an adiabatic diesel.
Leising, C. J.↗
Flow Effects on the Flammability Diagrams of Solid Fuels
A research program is currently underway with the final objective of developing a fundamental understanding of the controlling mechanisms underlying the flammability diagrams of solid combustible materials and their derived fire properties. Given that there is a high possibility of an accidental fire occurring in a space-based facility, understanding the fire properties of materials that will be used in such facilities is of critical importance. With this purpose, the flammability diagrams of the materials, as those produced by the Lateral Ignition and Flame Spread Test (LIFT) apparatus and by a new forced flow device, the Forced Flow Ignition and Flame Spread Test (FIST) apparatus, will be obtained. The specific objective of the program is to apply the new flammability apparatus, which will more accurately reflect the potential ambient conditions of space-based environments, to the characterization of the materials for space applications. This paper presents a parametric study of oxidizer flow effects on the ignition curve of the flammability diagrams of PMMA. The dependence of the ignition delay time on the external radiant flux and either the sample width (LIFT) or the flow velocity (FIST) has been studied. Although preliminary, the results indicate that natural and forced convection flow changes, affect the characteristics of the ignition curves of the flammability diagrams. The major effect on the ignition time appears to be due to convective transfer variations at the fuel surface. At high radiant fluxes or high flow velocities, however, it appears that gas phase processes become increasingly important, affecting the overall ignition delay time. A numerical analysis of the solid fuel heating and pyrolysis has also been developed. The theoretical predictions approximate the experiments well for conditions in which the gas phase induction time is negligible.
Cordova, J. L.↗
STS-1 Forward RCS Oxidizer Tank Subsystem Failure Assessment
The launch of the Space Shuttle Columbia on STS-1 marked the beginning of a new era in American spaceflight. It was the only crewed first flight of a launch vehicle to date, and was also the first crewed system to use large solid rockets as primary propulsion. A potential disaster was narrowly averted at liftoff when an ignition overpressure pulse swept up the Shuttle stack. The frequency of this transient shock wave exceeded pre-launch predictions, and resulted in high, alternating normal accelerations along the length of the vehicle. Among the results of this unexpected loading was failure of an oxidizer tank support strut in the orbiter’s forward reaction control system module, which could have led to loss of the mission, crew, and vehicle. This particular incident is investigated in more detail using classical structural mechanics, and the results are discussed to provide additional insight.
Space Shuttle↗
STS-1 Forward RCS Oxidizer Tank Subsystem Preliminary Failure Assessment
The launch of the Space Shuttle Columbia on STS-1 marked the beginning of a new era in American spaceflight. It was the only crewed first flight of a launch vehicle to date, and was also the first crewed system to use large solid rockets as primary propulsion. A potential disaster was narrowly averted at liftoff when an ignition overpressure pulse swept up the Shuttle stack. The frequency of this transient shock wave exceeded pre-launch predictions, and resulted in high, alternating normal accelerations along the length of the vehicle. Among the results of this unexpected loading was failure of an oxidizer tank support strut in the orbiter’s forward reaction control system module, which could have led to loss of the mission, crew, and vehicle. This particular incident is investigated in more detail using classical structural mechanics, and the results are discussed to provide additional insight.
Space Shuttle↗
STS-1 Forward RCS Oxidizer Tank Subsystem Structural Failure Assessment
The launch of the Space Shuttle Columbia on STS-1 marked the beginning of a new era in American spaceflight. It was the only crewed first flight of a launch vehicle to date, and was also the first crewed system to use large solid rockets as primary propulsion. A potential disaster was narrowly averted at liftoff when an ignition overpressure pulse swept up the Shuttle stack. The frequency of this transient shock wave exceeded pre-launch predictions, and resulted in high, alternating normal accelerations along the length of the vehicle. Among the results of this unexpected loading was failure of an oxidizer tank support strut in the orbiter’s forward reaction control system module, which could have led to loss of the mission, crew, and vehicle. This particular incident is investigated in more detail using classical structural mechanics and finite element analyses, and the results are discussed to provide additional insight.
space shuttle↗
Simple Autoignition Model for the Derived Cetane Number of Oxygenated Compounds and Fuel Blends
A simple four-step autoignition model was used to derive an expression for the ignition delay and derived cetane number (DCN) measured by ignition quality testers (IQT) for oxygenated compounds and blends as a function of each compound’s global initiation and net chain branching rate constants. Expressions for these values were determined assuming they could be related to the functional groups present in a given compound. Measurements for 124 compounds and 94 binary and ternary blends, gathered from the literature and performed at UW-Madison, were used to obtain the explicit dependence of the measured ignition delay on each functional group. The new model was able to successfully describe the ignition behavior of both the compounds and blends, with an average DCN error of 5.0 (22%) and 3.5 (15%), respectively. Additionally, the blend model could naturally be modified into a mixing rule by incorporating existing IQT ignition delay data for each compound. Use of the mixing rule was found to offer improvements over the full prediction, with an average DCN error of 3.2 (14%).
09 BIOMASS FUELS↗
Simple Autoignition Model for the Derived Cetane Number of Oxygenated Compounds and Fuel Blends
A four-step autoignition model was used to derive an expression for the ignition delay and derived cetane number (DCN) measured by ignition quality testers (IQT) for oxygenated compounds and blends as a function of each compound’s global initiation and net chain branching rate constants. Expressions for these values were determined assuming they could be related to the functional groups present in a compound. Measurements for 124 compounds and 94 binary and ternary blends, gathered from the literature and performed at UW-Madison, were used to obtain the dependence of the measured ignition delay on each functional group. The new model was able to describe the ignition behavior of both the compounds and blends, with an average DCN error of 5.0 (22%) and 3.5 (15%), respectively. Additionally, the blend model was transformed into a mixing rule by incorporating existing IQT ignition delay data for each compound. Use of the mixing rule was found to offer improvements over the full prediction, with an average DCN error of 3.2 (14%).
Witkowski, Dustin↗
Simulations of SITI Cookoff Experiments Carried Out with Different Lots of PBX 9502
A pressure dependent cookoff model for PBX 9502 was developed by Hobbs’ et. al. PBX 9502 is composed of 95% by mass triaminotrinitrobenzene (TATB) and a 5% by mass chlorotrifluoroethylene/vinylidine fluoride binder. The objective in this study is to implement this cookoff model in Aria to simulate Sandia Instrumented Thermal Ignition (SITI) experiments that were carried out with different manufacturing lots of PBX 9502. The SITI design consists of solid cylinders (1" diameter × 1" height) of insensitive high explosive (IHE) confined by a cylindrical aluminum case. An electric heater is wrapped around the lateral surface of the case. This heater produces a temperature heating ramp on the outer surface of the case. Internal thermocouples measure the IHE temperature rise from the center to locations close to the IHE-aluminum interface. The energetic material is heated until thermal ignition occurs. Pressure is measured with a static pressure transducer installed on top of the confinement case. Two–dimensional axisymmetric heat conduction finite element models were implemented to simulate these experiments using four options of the PBX 9502 cookoff model. In addition, the predictive ability of this thermal decomposition model is evaluated using Latin Hypercube Sampling (LHS) techniques.
42 ENGINEERING↗
A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1
We report di-isobutylene has received significant attention as a promising fuel blendstock, as it can be synthesized via biological routes and is a short-listed molecule from the Co-Optima initiative. Di-isobutylene is also popularly used as an alkene representative in multi-component surrogate models for engine studies of gasoline fuels. However, there is limited experimental data available in the literature for neat di-isobutylene under engine-like conditions. Hence, most existing di-isobutylene models have not been extensively validated, particularly at lower temperatures (< 1000 K). Most gasoline surrogate models include the di-isobutylene sub-mechanism published by Metcalfe et al. with little or no modification. The current study is undertaken to develop a detailed kinetic model for di-isobutylene and validate the model using a wide range of relevant experimental data. Part 1 of this study exclusively focuses on the low- to intermediate temperature kinetics of di-isobutylene. An upcoming part 2 discusses the high-temperature model development and validation of the relevant experimental targets. Ignition delay time measurements for the di-isobutylene isomers were performed at pressures ranging from 15 - 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 diluted in air and in the temperature range 650 - 900 K using two independent rapid compression machine facilities. In addition, measurements of species identified during the oxidation of these isomers were performed in a jet-stirred reactor and in a rapid compression machine. A detailed kinetic model for the di-isobutylene isomers is developed to capture the wide range of new experimental targets. For the first time, a comprehensive low-temperature chemistry submodel is included. The differences in the important reaction pathways for the accurate prediction of the oxidation of the two DIB isomers are compared using reaction path analysis. In conclusion, the most sensitive reactions controlling the ignition delay times of the DIB isomers under the pressure and temperature conditions necessary for autoignition in engines are identified.
09 BIOMASS FUELS↗
Analysis of the Spread Across Liquid-5 (SAL-5) Experiment Failure to Fill Properly During Flight
When a pool of flammable liquid is ignited, the flame spread rate can vary widely depending on the initial fuel temperature, pool geometry, ambient atmospheric conditions, and gravitational level. There is substantial decades-old debate in the scientific literature about the role of gravity in these phenomena. The objective of the research was to measure ignition and flame spread across liquid pools in both normal and microgravity with and without forced airflow, and to obtain detailed thermal and velocity field data for comparison to a predictive numerical model that is concurrently being developed. To that end, an experiment known as Spread Across Liquids 5 (SAL 5) was designed to be conducted in a low-gravity environment on a sounding rocket. Unfortunately, during the sounding rocket flight the fuel tray for the experiment failed to fill properly prior to ignition. The primary cause of the failure to fill properly is the geometry of the fuel tray; that is, the presence of the gaps on the side walls and the sharp edge around the thermocouple through-holes. The contamination resulting from the cleaning process is a strong secondary factor which would have prevented proper, timely filling had the primary cause not been present.
Allen, Jeffrey Stuart↗
Chemical kinetic reaction mechanism for the combustion of propane
A detailed chemical kinetic reaction mechanism for the combustion of propane is presented and discussed. The mechanism consists of 27 chemical species and 83 elementary chemical reactions. Ignition and combustion data as determined in shock tube studies were used to evaluate the mechanism. Numerical simulation of the shock tube experiments showed that the kinetic behavior predicted by the mechanism for stoichiometric mixtures is in good agrement with the experimental results over the entire temperature range examined (1150-2600K). Sensitivity and theoretical studies carried out using the mechanism revealed that hydrocarbon reactions which are involved in the formation of the HO2 radical and the H2O2 molecule are very important in the mechanism and that the observed nonlinear behavior of ignition delay time with decreasing temperature can be interpreted in terms of the increased importance of the HO2 and H2O2 reactions at the lower temperatures.
Jachimowski, C. J.↗
Experimental and kinetic modeling study of the low- temperature and high-pressure combustion chemistry of straight chain pentanol isomers: 1-, 2- and 3-Pentanol
Pentanols have received significant attention as a potential alternative fuel or fuel additive owing to their high energy densities and low vapor pressure. The development of robust chemical kinetic models for alternative fuels which can provide accurate and efficient predictions of combustion performance across a wide range of engine relevant conditions is important in developing cleaner, more efficient combustors. Although the high temperature oxidation kinetics of pentanol isomers has been researched considerably, their low temperature combustion chemistry needs further investigation. While previously proposed low temperature mechanisms for 1-pentanol based on analogy and rate rules need further refinement, the low temperature oxidation kinetics of 2-pentanol and 3-pentanol has not been studied previously by any means, experimentally or theoretically. A newly developed kinetic mechanism is presented in this work for the three straight chain pentanol isomers: 1-, 2- and 3-pentanol. Low temperature kinetics is based on a recent study by Lockwood et al., 2022 [20] involving theoretical calculations at the CCSD(T)/cc-pV∞Z level of theory for the oxidation pathways involving alcohol peroxy radicals. Rate of production analyses performed in this study highlight the importance of the newly added pressure-dependent reactions of the α-alcohol peroxy radical forming an RO 2 adduct. While the α-alcohol fuel radical reacts with O 2 to directly decompose via a chemically activated pathway at low pressures, the formation of the RO 2 adduct is favored at high pressures. Furthermore, the detailed model is comprehensively validated against new ignition experiments at low temperature and high pressure, together with the wide range of data available in the literature. Both qualitative and quantitative predictions of the experimental data using the proposed kinetic model are satisfactory for all three pentanol isomers studied here.
1-pentanol↗
Investigation of the end-gas autoignition process in natural gas engines and evaluation of the methane number index
Engine knock and misfire are barriers to pathways leading to high-efficiency Spark-Ignited (SI) Natural Gas (NG) engines. The general tendency to knock is highly dependent on engine operating conditions and the fuel reactivity. The problem is further complicated by the wide range of chemical reactivity in pipeline quality NG, represented by the Methane Number (MN) (65< MN<95). Understanding the underlying phenomena responsible for engine knock can support the development of predictive tools capable of identifying knock onset/intensity as well as a fuel’s propensity to knock, allowing engine manufacturers to expand the knock envelope and design more efficient/robust SI NG engines. Additionally, there is an opportunity for increased efficiency by controlling levels of end-gas autoignition if this can be predicted and controlled. This work focuses on the development of a novel methodology to understand/predict a fuel’s propensity to knock. This methodology is based on the charge fraction undergoing autoignition, namely fractional end-gas autoignition (F-EGAI), and was developed based on first order laminar flame speeds and ignition delay analysis combined with a 0-D homogeneous batch reactor model. This methodology proved to be suitable to predict a fuel’s propensity to knock, even under conditions when light knock was observed. The simple modeling approach was used to explain the results from a series of MN tests with multiple NG compositions exhibiting a wide range of reactivity compositions and providing insight on why fuels of very different chemical compositions can have the same MN. Finally, a CFD model was developed was used to confirm the methodology capability and provide further insights in the physical and chemical phenomena behind end gas autoignition.
42 ENGINEERING↗