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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Development of a high temperature pyrolysis mechanism for cyclopentanone, a potential biofuel derived from biomass

Cyclopentanone (CPO) is a promising biofuel for spark-ignition engines due to its ring strain and high auto-ignition resistance. The Department of Energy has identified CPO as a potential biofuel candidate because of its unique chemical properties. Understanding CPO decomposition is crucial to building a high-temperature combustion model. In this study, we present a comprehensive kinetic model for high-temperature pyrolysis of CPO with verified results from high-pressure shock tube (HPST) measurements. The time histories of carbon monoxide (CO), ethylene (C2H4), and CPO absorbances over the temperature range of 1156-1416 K and 8.53-10.06 atm were measured. A corresponding kinetic model was generated using the Reaction Mechanism Generator (RMG) with the parameters of dominant pathways from either previous studies or quantum calculation within current work. The final model containing 821 species and 79,859 reactions exhibited a good agreement with the experimental results. In this study, the C2H4/CO ratio was used as an essential factor to validate the model and to prove that radical-involved bimolecular pathways were as significant as unimolecular decomposition of CPO. The rate of production (ROP) analysis showed that H radicals play major roles in both primary reactions and product pyrolysis. The insights from this work can be used to generate a better CPO combustion model and help evaluate CPO as a biofuel. Such understanding can also be helpful when proposing pyrolysis or combustion models for other biofuels.

cyclopentanone, reaction mechanism, pyrolysis, sho↗
DOE OSTI2021

Effects of non-thermal termolecular chemistry on detonation development in hydrogen (H2) / methane (CH4) - air mixtures

In combustion simulations, it is usually assumed that highly-energized collision complexes (either radical or stable species) formed in exothermic reactions are always under thermal equilibrium as they evolve through competing networks of reactions. However, in practical flames, non-trivial amounts of reactive radicals such as H, O and OH are present apart from O2. As a result, collisions of these reactive species with the energized collision complexes have been shown in recent studies to induce non-thermal reactivity. These studies have also demonstrated that such non-thermal reactions can be suitably represented in macroscopic kinetics models as chemically termolecular reactions. The present work was focused on identifying and quantifying the effects of including such reactions on the evolution of an initial deflagration front to a developing detonation in H2/CH4-air mixtures under boosted internal combustion (IC) engine conditions. Specifically, fully resolved simulations, with and without non-thermal reactivity, were performed for a constant volume reactor containing stoichiometric H2/CH4-air mixture. It was found that inclusion of termolecular chemistry resulted in a delayed onset of end-gas auto-ignition. Concurrently, the developing detonation intensity was observed to be significantly higher. Chemical explosive mode analysis (CEMA) was performed to identify the dominant species/reactions responsible for the observed variation in the results.

Detonation↗
DOE OSTI2021

EGR Dilution and Fuel Property Effects on High-Efficiency Spark-Ignition Flames

Modern spark ignition internal combustion engines rely on fast combustion rates and high dilution to achieve high brake thermal efficiencies. To accomplish this, new engine designs have moved towards increased tumble ratios and stroke-to-bore ratios. Increased tumble ratios correlate positively with increases in turbulent kinetic energy and improved fuel and residual gas mixing, all of which favor faster and more efficient combustion. Longer stroke-to-bore ratios allow higher geometric compression ratios and use of late intake valve closing to control peak compression pressures and temperatures. The addition of dilution to improve efficiency is limited by the resulting increase in combustion instabilities manifested by cycle-to-cycle variability. A number of effects - preferential diffusion, turbulence-combustion interactions, stochastic flow patterns, laminar-turbulent flame kernel transitions, and relative length and velocity scales between flame and turbulence - are believed to be responsible for the increase in cycle-to-cycle variations, where their contributions are likely interlinked. Several studies have shown the influence of stochastic flow characteristics on the nature of combustion instabilities, such as velocity patterns on flame kernel formation and cycle-to-cycle variations in residual gas. However, few have focused on the specific effects of fuel properties. The objective of this work is to contrast the effects of dilution on propane stoichiometric combustion against gasoline. Dilution tolerance experiments were conducted in a purpose-built high stroke-to-bore ratio single cylinder engine with both gasoline and LPG. Three-dimensional full cycle computational fluid dynamics (CFD) simulations employing a level-set combustion approach and Reynolds averaged Navier-Stokes (RANS) turbulence modeling was used to qualitatively assess the changes in length and velocity scales for turbulence and the flame. The experimental results showed that LPG can tolerate higher exhaust gas recirculation (EGR) dilution under a variety of conditions. Analysis of CFD simulations showed that propane flames are likely less sensitive to influences from the flow field due to less thickening of the flame and higher effective flame speeds.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Impact of gasoline composition on the effects of nitric oxide on autoignition and knock in a DISI engine

Modern spark-ignition engines use exhaust gas recirculation (EGR) to dilute the charge and suppress knock, enabling the use of higher compression ratios and/or more optimum combustion phasing for higher efficiency. The effectiveness of EGR is affected by the composition of the fuel and its chemical-kinetic interactions with combustion products. Among those, nitric oxide (NO) has been shown to strongly affect autoignition reactivity. However, the impact of fuel composition of the effect of NO on reactivity is not well-understood. Here, in this study, engine experiments were conducted to assess the impact of NO seeded to the intake on knock-limited operation of two gasoline fuels (high cycloalkane content, or HCA, and high olefin content, or HO). Results showed that compositionally-different fuels responded differently to NO. HCA, which was less knock-limited than HO for NO < 200 ppm, became more knock-limited for NO > 200 ppm. Moreover, it was found that differences in knock between fuels were caused by differences in autoignition chemistry and not in the sequential autoignition process of the end gas that occurs due to thermal stratification. Chemical kinetic simulations were performed to better understand the experimental results. For HCA, intermediate-temperature heat release had a greater impact on autoignition reactivity than low-temperature heat release, while the opposite was observed for HO. For both fuels, NO enhances the magnitude of low-temperature heat release via NO + HO 2 → NO 2 + OH. The effect of NO on reactivity was stronger for HCA because OH produced from NO helped to overcome the OH quenching effect of cyclopentane, a main species in HCA. In contrast, HO had relatively strong inherent low-temperature chemistry arising from iso-octane, which reduced the impact of NO on reactivity. For the range of NO mole fractions tested in this study, in-cylinder NO increased fuel’s knock propensity, especially for fuels with mild low-temperature chemistry.

Autoignition↗
DOE OSTI2023

High Inlet Temperature Combustor for Direct-Fired Supercritical Oxy-Combustion

It is envisioned that supercritical CO 2 (sCO 2 ) electric power plant efficiencies can exceed 52% with 99% carbon capture using direct-fired oxy-combustion. Such efficiencies would be competitive with Natural Gas Combined Cycles (NGCC) and operate with nearly zero carbon emissions. To achieve high plant efficiencies, turbine inlet conditions must approach 1,200 °C at 250 bar. Such conditions, while desirable from a systems perspective, exceed the current state of the art in turbine design and materials qualification. The team of Southwest Research Institute ® (SwRI ® ), Georgia Institute of Technology (Georgia Tech), Spectral Energies, LLC (Spectral), GE Global Research (GE-GRC), and the University of Central Florida (UCF) sought to demonstrate an intermediate step toward these high efficiency plants with the development of a 1 MWth, subscale direct-fired oxy-fuel combustor. The efforts focused largely on the development of an auto-ignition based combustion system capable of providing the targeted 1200 °C and the pilot-scale plant to operate the combustor. While the project was stopped short of the commissioning and demonstration work, the advances made in this effort will reduce risks associated with chemical kinetics, thermal management, water separation, flue gas cleanup, materials selection, and corrosion in future demonstration efforts for the direct-fired oxy-fuel combustion cycles. The following report documents the design, analysis, and installation efforts completed during the project periods of performance.

03 NATURAL GAS↗
DOE OSTI2022

Extensions of a classical mechanics “piston-model” for understanding the impact of asymmetry on ICF implosions: The cases of mode 2, mode 2/1 coupling, time-dependent asymmetry, and the relationship to coast-time

As long suspected, low mode asymmetry in inertially confined fusion (ICF) implosions has been implicated as a performance limiting factor [Casey et al., “Evidence of three-dimensional asymmetries seeded by high-density carbon-ablator nonuniformity in experiments at the national ignition facility,” Phys. Rev. Lett. 126, 025002 (2021)]. Recently a non-linear, but solvable, theory [Hurricane et al., “An analytic asymmetric-piston model for the impact of mode-1 shell asymmetry on ICF implosions,” Phys. Plasmas 27, 062704 (2020)] based upon the simple picture of a pair of asymmetric pistons has generated new insights and provided some practical formulas for estimating the degradation of an implosion due to mode-1 asymmetry and demonstrated a previously unrecognized connection between measured hot-spot drift velocity, nuclear down-scatter ratio asymmetry, and the concept of residual kinetic energy (RKE). Asymmetry of the implosion “shell,” as opposed to asymmetry of the hot-spot, was key to the classical mechanics model because the majority of the kinetic energy in an implosion is carried by the shell. Herein, the two-piston model is extended to a six-piston model in order to capture mode-2 asymmetry and coupling between mode-1 and mode-2. A key result of this new six-piston model is that the weighted harmonic mean of shell areal density is the fundamental quantity that determines the RKE and performance degradations for a three-dimensional implosion. Agreement is found between the scalings coming from the theory and ICF implosion data from the National Ignition Facility and to large ensembles of detailed simulations. The connection between the piston model's dependence upon the radius of peak velocity and coast-time is also highlighted in this paper. Finally, by extending the two-piston model to include time-dependent “swing,” it is shown in the Appendix that the shell asymmetry at the time of stagnation dominates the solution for RKE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Rapid Construction of Validated Chemistry Models for Advanced Biofuels (Co-Optima Final Report)

Computer methods were developed and demonstrated that make it possible to predict the combustion and pyrolysis chemistry of proposed biofuels, even before the biofuels are ever manufactured or experimentally tested. The methods are based on first-principles calculations of reaction rates and equilibria. A large number of complicated calculations are required, so we developed a computer workflow that automates many of the steps. With the chemical structure of the biofuel and the system conditions (temperature, pressure, compositions, etc.) as the input, the computer methods can construct a detailed kinetic model with refined parameters without intense human intervention. The automation of model construction makes it practical for a single engineer to make the predictions in a reasonable time period. The accuracy of the computer predictions was tested by measuring the time-profiles of various reaction intermediates (carbon monoxide, carbon dioxide, water, formaldehyde, methane, and ethylene) formed as the biofuels pyrolyze or ignite using sophisticated laser shock tube methods. Several biofuels, including methyl propyl ether, cyclopentanone, butyl acetate isomers, etc., were carefully studied to demonstrate the validity of the proposed computational and experimental methodology. This research project opens up the possibility for assessing some proposed biofuels on the computer without expensive experimental campaigns. The new computer methods are open source and well-documented, allowing a knowledgeable modeler to easily access the developed methods and implement them in their work routine. Moreover, they are also convenient and powerful, promising for developing the fuel chemistry models needed for use in engine simulators, facilitating co-optimization of new engine designs with new fuels.

09 BIOMASS FUELS↗
DOE OSTI2023

From electronic structure to model application of key reactions for gasoline/alcohol combustion: Hydrogen-atom abstraction by $CH_3O\dot{O}$ radicals

Hydrogen atom abstraction by methyl peroxy ($CH_3O\dot{O}$) radicals can play an important role in gasoline/ethanol interacting chemistry for fuels that produce high concentrations of methyl radicals. Detailed kinetic reactions for hydrogen atom abstraction by $CH_3O\dot{O}$ radicals from the components of FGF-LLNL (a gasoline surrogate) including cyclopentane, toluene, 1-hexene, n -heptane, and isooctane have been systematically studied in this work. Here, the M06-2X/6-311 ++ G(d,p) level of theory was used to obtain the optimized structure and vibrational frequency for all stationary points and the low-frequency torsional modes. The 1-D hindered rotor treatment for low-frequency torsional modes was treated at M06-2X/6-31G level of theory. The UCCSD(T)-F12a/cc-pVDZ-F12 and QCISD(T)/CBS level of theory were used to calculate single point energies for all species. High pressure limiting rate constants for all hydrogen atom abstraction channels were performed using conventional transition state theory with unsymmetric tunneling corrections. Individual rate constants are reported in the temperature range from 298.15 to 2000 K. Our computed results show that the abstraction of allylic hydrogen atoms from 1-hexene is the fastest at low temperatures. When the temperature increases, the hydrogen atom abstraction reaction channel at the primary alkyl site gradually becomes dominant. Thermodynamics properties for all stable species and high-pressure limiting rate constants for each reaction pathway obtained in this work were incorporated into the latest gasoline surrogate/ethanol model to investigate the influence of the rate constants calculated here on model predicted ignition delay times.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Shock tube investigation of high-temperature, extremely-rich oxidation of several co-optima biofuels for spark-ignition engines

To reduce the reliance on fossil fuels in the transportation sector and increase combustion efficiency, the Co-Optima initiative from US Department of Energy identified the top 10 biofuels for downsized, boosted, spark-ignition engines. Most of these biofuels have detailed reaction mechanisms available in literature developed based on studies at temperatures lower than 1700 K and an equivalence ratio of less than five. As such, the performance of these detailed mechanisms at high temperature and extremely rich conditions are unknown. It is important to validate kinetic mechanisms at these conditions because they are conducive to soot formation. Prediction of soot by chemical kinetic models relies on the prediction of underlying benchmark species like carbon monoxide and ethylene. In this work, we conduct high temperature (1700–2050 K) and high equivalence ratio(Φ=8.6) oxidation of these biofuels, namely 2,4,4-trimethyl-1-pentene (α-diisobutylene), ethanol, cyclopentanone, methyl acetate, and 2-methylfuran, blended in ethylene behind reflected shock waves at 4–4.7 atm pressure. Carbon monoxide and ethylene time histories are measured simultaneously using a continuous feedback quantum cascade laser near 4.9 µm and a tunable CO 2 gas laser at 10.532 nm, respectively. Results show that ethanol blend forms more carbon monoxide than other biofuels and consumes ethylene faster than the biofuel blends in the temperature range considered. Overall, the performance of different mechanisms in literature are evaluated against the experimental results. The novel reaction mechanism ‘the Co-Optima model’, which includes the sub mechanisms for all the biofuels in this study, was found to be the best mechanism for the experimental conditions studied.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Plasma-assisted deflagration to detonation transition in a microchannel with fast-frame imaging and hybrid fs/ps coherent anti-Stokes Raman scattering measurements

Our study examines kinetic enhancement by nanosecond dielectric barrier discharge (ns-DBD) plasma on fuellean dimethyl ether (DME), oxygen (O 2 ), and argon (Ar) premixtures during deflagration to detonation transition (DDT) experiments in a microchannel. Non-equilibrium plasma produces active species and radicals and creates fast and slow heating of a mixture to promote ignition due to electronic and vibrational excitation. Experiments have been conducted to examine the influence of the plasma discharge on the premixture and on the resultant deflagration to detonation transition (DDT) onset time and distance through the use of high speed imaging and one-dimensional, two-beam, femtosecond/picosecond, coherent anti-Stokes Raman scattering (CARS). A highspeed camera is used to trace the time histories of flame front position and velocity and to identify the dynamics and onset of DDT. The results show that plasma discharge can nonlinearly affect the onset time and distance of DDT. It is shown that a small number of plasma discharge pulses prior to ignition result in reduced DDT onset time and distance by 60% and 40%, respectively, when compared to the results without pre-excitation by ns discharges. The results also show that an increase of plasma discharge pulses results in an extended DDT onset time and distance of 224% and 94%, respectively. Time history of the deflagration wave speed of DME and the analysis of ignition timescale under the choking condition of the deflagration front suggest low temperature ignition may play a role for DME near the isobaric choking condition of the burned gas and the DDT. Plasmainduced conversion of the reactive mixture was assessed via the O 2 to CO 2 ratio as measured through fs/ps CARS during the DBD discharges. The present experiments demonstrate the ability of non-equilibrium plasma to alter the chemistry of DME/O 2 /Ar premixtures in order to control DDT for applications in advanced propulsion engines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Simulation of a rapid compression machine for evaluation of ignition chemistry and soot formation using gasoline/ethanol blends

Due to the projected decline of demand for gasoline in light duty engines and the advent of ethanol as a green fuel, the use of gasoline/ethanol blend fuels in heavy duty applications are being investigated as they are projected to have lower cost and lower lifecycle green house gas (GHG) emissions. In heavy duty engines, the primary mode of combustion is mixing controlled combustion where wide range of mixture conditions (equivalence ratio) exist. Soot emissions of these fuels in richer conditions are not well understood. The goal of this research is to evaluate some commercially available soot modeling codes for the particulate matter emissions from gasoline/ethanol fuel blends, especially at fuel rich conditions. A Rapid Compression Machine (RCM) is modeled in a three-dimensional numerical simulation using CONVERGE computational software using a reduced chemical kinetic mechanism with SAGE chemistry solver and a RANS k-ϵturbulence model with a sector model including the creviced piston. The creviced piston is used in the experimental setup to reduce boundary layer effects and to maintain a homogeneous core in the reaction cylinder. Computational fluid dynamics simulations are conducted for different gasoline-ethanol fuel blends from E10 (10% ethanol v/v) to E100. The fuel blend is modeled as a surrogate mixture of toluene, iso-octane, n-heptane for gasoline content, and ethanol. The computational results were validated against experimental results using pressure measurements and laser extinction diagnostics. Different soot models are investigated to evaluate their capability of predicting the sooting tendencies of fuel blends, especially in richer conditions experienced during mixing-controlled combustion. The experimental combustion characteristics such as the ignition delay of different blends of fuel are reasonably well predicted. The Particulate Size Mimic (PSM) model accurately predicts the soot generation characteristics of the different fuels, but the Hiroyasu-NSC model falls short in this regard. For accurate prediction of soot with the PSM model, the thermodynamic conditions during combustion must be accurately modeled. While the current computational modeling tools can produce accurate results for the prediction of particulate matter emissions, there is much work to be done in improving our understanding of the underlying fundamental processes.

Energy & Fuels↗
DOE OSTI2023

Lagrangian statistics of a shock-driven turbulent dynamo in decaying turbulence

Small-scale fluctuating magnetic fields of order nG are observed in supernova shocks and galaxy clusters, where its amplification is likely caused by the Biermann battery mechanism. However, these fields cannot be amplified further without the turbulent dynamo, which generates magnetic energy through the stretch-twist-fold (STF) mechanism. Thus, we present here novel 3D magnetohydrodynamic (MHD) simulations of a laser-driven shock propagating into a stratified, multiphase medium, to investigate the post-shock turbulent magnetic field amplification via the turbulent dynamo. The configuration used here is currently being tested in the shock tunnel at the National Ignition Facility (NIF). In order to probe the statistical properties of the post-shock turbulent region, we use 384 × 512 × 384 tracers to track its evolution through the Lagrangian framework, thus providing a high-fidelity analysis of the shocked medium. Our simulations indicate that the growth of the magnetic field, which accompanies the near-Saffman kinetic energy decay (E kin ∝ t -1.15 ) without turbulence driving, exhibits slightly different characteristics as compared to periodic box simulations. Seemingly no distinct phases exist in its evolution because the shock passage and time to observe the magnetic field amplification during the turbulence decay are very short (~0.3 of a turbulent turnover time). Yet, the growth rate is still consistent with those expected for compressive (curl-free) turbulence driving in subsonic, compressible turbulence. Phenomenological understanding of the dynamics of the magnetic and velocity fields are also elucidated via Lagrangian frequency spectra, which are consistent with the expected inertial range scalings in the Eulerian–Lagrangian bridge.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Sooting tendencies of 20 bio-derived fuels for advanced spark-ignition engines

The sooting tendencies of 20 bio-derived fuels indicated as potential blendstocks for spark-ignition engines by the Co-Optimization of Fuels & Engines (Co-Optima) Initiative are studied. The Yield Sooting Index (YSI) is used to quantify the sooting tendencies. The Co-Optima Chemical Model is used to predict the numerical YSIs for all test fuels, and these results are compared with measurements. Experimental YSIs are newly measured for 2 furans and are taken from our previous work for the other compounds. Overall, the predicted YSIs agree well with measurements, within the experimental uncertainties, except for 2,5-dimethylfuran (2,5-DMF). It is found that Polycyclic Aromatic Hydrocarbons (PAH) growth reactions have little influence on the relative soot production from each fuel and therefore on YSI predictions. A modified sensitivity coefficient formulation is proposed to evaluate reaction sensitivities specifically for YSI. This formulation is applied to the 2,5-DMF-doped flame, and six 2,5-DMF initial decomposition reactions, which lead to different major soot precursors, are identified as the most sensitive reactions. The impact of the chemical kinetic uncertainties embedded in these reactions is quantified by randomly perturbing their reaction rates within a factor of two. The resulting prediction uncertainty in the 2,5-DMF-doped flame is found to be ± 8 YSI units (±11%), which demonstrates that the test-fuel-specific decomposition reactions indeed have considerable influence on its YSI prediction. Our research suggests that more accurate kinetic parameters for fuel initial decomposition reactions can potentially improve YSI predictions effectively, without altering the YSI predictions of other fuels with significantly different molecular structures.

09 BIOMASS FUELS↗
DOE OSTI2023

Plasma-based global pathway analysis to understand the chemical kinetics of plasma-assisted combustion and fuel reforming

The Global Pathway Analysis (GPA) algorithm helps analyze the chemical kinetics of complex combustion systems by identifying important global reaction pathways connecting a source species to a sink species through various important intermediate species (i.e., hub species). Here, the present work aims to extend GPA algorithm to plasma-assisted combustion and fuel reforming systems to identify the dominant global pathways in such systems at various conditions. In addition, the present study extends the ability of GPA algorithm to identify reaction cycles involving the excitation of high-concentration species (e.g., O 2 , N 2 , and fuel) to their vibrational and electronic states and the subsequent de excitation to their ground state, based on their significance on the reactivity of plasma-assisted systems in terms of gas heating and radical production. Provisions are made in the GPA algorithm to evaluate the reactivity of identified re action pathways and cycles based on the element-flux transfer (i.e., dominance), heat release, and radical production rate. The newly developed Plasma-based Global Pathway Analysis (PGPA) algorithm is then used to analyze the plasma assisted combustion of ammonia and reforming of methane. The PGPA analyses elucidated the significance of vibrational-translational cycles on the reactivity of NH 3 /air mixtures. Further, analyses on the production of NO ascribed the early reforming of NH 3 to N 2 and H 2 in impeding the production of NO during plasma-assisted NH 3 ignition. Lastly, the enhanced reforming of CH 4 /N 2 mixtures using plasma has been attributed to electron impact dissociation of CH 4 when compared to thermal reforming. In contrast, conventional path-Flux analysis (PFA) was found to require significant manual effort and pre-analysis intuitions from expert knowledge, making it arduous to provide valuable in sights into plasma chemistry. The user-friendly and automated nature of PGPA thus provides a valuable tool for assessing the kinetics of plasma-assisted systems helpful in analyzing and, further, a foundation in reducing plasma-assisted chemistry, without the needs of expert knowledge.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Nonequilibrium effects in high-gain inertial confinement fusion

Recent experimental demonstrations of ignition and target gain in inertial confinement fusion (ICF) have stimulated interest in exploring the fundamental physics of violent deuterium-tritium (DT) burn in high-gain ICF targets. A significant DT-burn fraction is a necessary condition for high energy gain and large neutron yields (>100MJ). Using classical molecular-dynamics (MD) simulations and a hybrid fluid-kinetic model, we examine how a large fraction of low-energy 𝛼 particles can kick D and T ions out of equilibrium in high-gain ICF targets. The MD results suggest that (1) temperatures of 𝑇 𝐷 and 𝑇 𝑇 can differ by as much as ∼20% of their mean temperature and (2) the deviation of the DT energy distribution from the Maxwell-Boltzmann function can exceed ∼30%. Some of these MD observations, such as the preferential heating of D ions by low-energy 𝛼 particles and the temperature separation, can be explained by a proposed hybrid fluid-kinetic model. Furthermore, the implication of such nonequilibrium effects on the DT reactivity is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Design and Experimental Demonstration of an Additive Manufactured Smart Oxy-Methane Burner for High Pressure and Supercritical Combustion

Pressurized oxy combustion-based systems can improve efficiency by recovering latent heat of the steam in the Flue Gas and achieving 90% CO2 capture. In addition, the novel Directly Heated Supercritical Carbon Dioxide (DH-SCO2) power cycles can achieve high thermal efficiencies and provide nearly full carbon capture. Additionally, due to the reduction of flue gas at higher pressure, smaller system size and capital cost reductions are also possible. Recent thermodynamic analysis of the DH-SCO2 cycle performed by the UTEP research team shows that combustion conditions in the vicinity of 300 bar pressure and 1000-1400 K temperature allow for relatively high system efficiencies while operating within the limit of available combustor materials. However, the realization of a directly heated supercritical power cycle requires combustion systems to operate in supercritical conditions and at temperature far below the blowout limit of conventional flames (above 1500 K). The thermodynamic properties along with the combustion properties and kinetics are unexplored at such conditions. Additionally, the interaction of the supercritical environment with energy components is also unknown. High-pressure combustion tests are performed using a smart burner at some intermediate pressure ranges (<20 bar) to help minimize these knowledge gaps. The knowledge obtained from the high-pressure test will assist in understanding the combustion chamber pressurization mechanism, ignition and flame behavior at the elevated pressure. The obtained data will act as a systematic first step in testing at higher pressures of 100 and 300 bar pressures.The primary purpose of this Dissertation is to demonstrate the operability of a low NOx smart burner for oxy-methane combustion at high pressure (< 20 bar) and scalable up to supercritical conditions. A shear co-axial smart burner is designed with a real-time temperature monitoring capability to understand the burner face interaction at high-pressure conditions. In addition, the burner has four independent injection ports to allow the independent injection of fuel and dilution gases in the combustor. The maximum operating capability of the burner is 575 kWth. The burner was fabricated using a Laser Powder Bed Fusion process with Nickel Alloy 718. A powder removal technology was invented comprising ultrasonic vibration, liquid nitrogen exposure and media blasting to remove powders from internal channels of the burner. The burner operability tests are performed in the high-pressure combustor and the swirl combustor. The high-pressure combustor was used to investigate the burner operability and thermal soak back at different pressurized conditions. The experimental tests in high-pressure combustor up to 275 kWth input resulted in 16.5 bar chamber pressure and 198°C thermal soaks back to the burner. The burner was capable of providing the required thermal input within a 3% deviation range. In addition, soot formation occurred at high-pressure tests. The swirl combustor was used to observe the flame stability of the burner. Flame lift-off was observed for jet velocities above 450 m/s. Additionally, lift-off decreased for low co-flow velocities. CO2 dilution experiments showed increased flame instabilities for all conditions above 50% dilution ratios. At lower thermal inputs, partial flame blow-offs occurred for dilution ratios above 50%. All conditions significantly reduced the flame temperature and increased the flame lift-off height. Finally, a 2nd generation AM smart burner was designed using the knowledge from the 1st generation burner experiments. The 2nd generation burner incorporated two sets of swirlers with 0.9 swirl no. A cooling system was also designed for long-duration tests at higher pressures. The thermal input and division of the burner's power are kept the same as the 1st generation burner. The burner is to be fabricated using nickel-alloy 718 for high-pressure handling capability. The design can sustain at high-pressure conditions up to 100 bar.

Islam, Md Nawshad Arslan↗
DOE OSTI2022

Reactive burn model calibration using high-throughput initiation experiments at sub-millimeter length scales

We report a first-of-its-kind model calibration was performed using Sandia National Laboratories’ high-throughput initiation (HTI) experiment for two types of vapor-deposited explosive films consisting of hexanitrostilbene (HNS) or pentaerythritol tetranitrate (PETN). These films exhibit prompt initiation, and they reach steady detonation at sub-millimeter length scales. Following prior work on HNS, we test the hypothesis of approximating these explosive films as fine-grained homogeneous solids with simple Arrhenius kinetics burn models. The model calibration process is described herein using a single-step as well as a two-step Arrhenius rate law, and it consists of systematic parameter sampling leading to a reduction in the model degrees of freedom. Multiple local minima are observed; results are given for seven different optimized parameter sets. Each model set is further evaluated in a two-dimensional simulation of the critical failure thickness for a sustained detonation. Overall, the two-step Arrhenius kinetics model captures the observed behavior for HNS; however, neither model produces a good fit to the PETN data. We hypothesize that the HTI results for PETN correspond to a heterogeneous response, owing to the smaller reaction zone of PETN compared to HNS (i.e., it does not homogenize the fine-grained hot spots as well). Future work should consider using the ignition and growth model for PETN, as well as other reactive burn models such as xHVRB, AWSD, PiSURF, and CREST.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Computational study on the impact of gasoline-ethanol blending on autoignition and soot/NO x emissions under low-load gasoline compression ignition conditions

Here, in the present work, computational fluid dynamics (CFD) simulations of a single-cylinder gasoline compression ignition (GCI) engine are performed to investigate the impact of gasoline-ethanol blending on autoignition, nitrogen oxide (NO x ), and soot emissions under low-load conditions. In order to represent the test gasoline (RD5-87), a four-component toluene primary reference fuel (TPRF)+ethanol (ETPRF) surrogate (with 10% ethanol by volume; E10) is employed. A three-dimensional (3D) engine CFD model employing finite-rate chemistry with a skeletal kinetic mechanism (including NO x sub-mechanism), adaptive mesh refinement (AMR), and hybrid method of moments (HMOM) is adopted to capture the in-cylinder combustion phenomena and soot/NO x emissions. The engine CFD model is validated against experimental data for three gasoline-ethanol blends: E10, E30 and E100, with varying ethanol content by volume. Model validation is carried out for a broad range of start-of-injection (SOI) timings (−21, −27, −36, and −45 crank angle degrees (°CA) after top-dead-center (aTDC)) with respect to in-cylinder pressure, heat release rate, combustion phasing, NO x and soot emissions. For relatively later injection timings (−21 and −27 °CA aTDC), E30 yields higher amount of soot than E10; while the trend reverses for early injection cases (−36 and −45 °CA aTDC ). On the other hand, E100 yields the lowest amount of soot among all fuels irrespective of SOI timing. Further, E10 shows a non-monotonic trend in soot emissions with SOI timing: SOI-36>SOI-45>SOI-21>SOI-27, while soot emissions from E30 exhibit monotonic decrease with advancing SOI timing. NO x emissions from various fuels follow a trend of E10>E30>E100. On the other hand, NO x emissions increase as SOI timing is advanced for all fuels, with an anomaly for E10 and E100 where NO x decreases when SOI is advanced beyond −36 °CA aTDC. Detailed analysis of the numerical results is performed to investigate the soot/NO x emission trends and elucidate the impact of chemical composition and physical properties on autoignition and emissions characteristics.

Computational fluid dynamics↗