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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

An experimental and chemical kinetic modeling study of 4-butoxyheptane combustion

Here, the combustion kinetics of a novel oxygenated bioblendstock for diesel, 4-butoxyheptane (4-BH), was investigated experimentally using a flow reactor and a heated, high-pressure shock tube. The flow reactor experiments employed oxygen as the oxidizer and helium as the diluent with oxidation conducted at atmospheric pressure and 10 bar for temperatures from 400 to 1000 K at 20-K intervals. The fuel, oxidizer, and diluent flow rates were varied at different temperatures to maintain a constant initial fuel mole fraction of 1000 ppm, with stoichiometric equivalence ratio, and a residence time of 2.0 s. The reacted gas was fed to two separate GC systems that could qualitatively and quantitatively detect product species. Additionally, real fuel-air ignition delay time (IDT) data were collected using a heated, high-pressure shock-tube facility. Fuel lean (φ = 0.5) and stoichiometric (φ = 1.0) mixtures were investigated at 10 atm as well as at 30 atm for the fuel lean case for temperatures between 847 and 1259 K. A detailed chemical kinetics mechanism was developed to model the product distribution from the flow reactor and IDTs from the shock tube. The proposed model was able to predict the double NTC behavior in flow reactor experiments reasonably well. Model predictions at low temperatures were observed to be highly sensitive to the rate constants of ketohydroperoxide (KHP) decomposition in the case of the OOH group in α position which were modeled based on existing literature studies on ethers. It was noted that in the absence of theoretical or experimental studies, the rate constants for KHP decomposition used in the literature were empirically set. Additional studies are required to address the gap in model prediction obtained in this study and to reduce the uncertainty in kinetics models for ether oxidation. Predicted product concentrations and IDTs showed some quantitative agreement with experimental data, but the overall reactivity of the IDTs is underpredicted. Additionally, significant deviation is observed for the IDT results at 10 atm for the stoichiometric case with minor deviations for the other cases. The reaction pathways to the missing products were then further analyzed theoretically through quantum-mechanical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La 3 Ni 2 O 7

The discovery of ~80 K superconductivity in nickelate La 3 Ni 2 O 7 under pressure has ignited intense interest. Here, we present a comprehensive first-principles study of the electron-phonon (e-ph) coupling in La 3 Ni 2 O 7 and its implications on the observed superconductivity. Our results conclude that the e-ph coupling is too weak (with a coupling constant λ ≲ 0.5) to account for the high T c , albeit interesting many-electron correlation effects exist. While Coulomb interactions (via GW self-energy and Hubbard U) enhance the e-ph coupling strength, electron doping (oxygen vacancies) introduces no major changes. Additionally, different structural phases display varying characteristics near the Fermi level, but do not alter the conclusion. The e-ph coupling landscape of La 3 Ni 2 O 7 is intrinsically different from that of infinite-layer nickelates. These findings suggest that a phonon-mediated mechanism is unlikely to be responsible for the observed superconductivity in La 3 Ni 2 O 7 , pointing instead to an unconventional nature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Experimental and Kinetic Modeling Study of 3-Methyl-2-butenol (Prenol) Oxidation

Longer chain alcohols with 4–5 carbon atoms are attractive alternative fuels as they can be derived from biological sources and since their combustion leads to lower exhaust gas levels of NO x and soot compared to commercial fossil fuels. The auto-ignition behavior of fuels that contain both a hydroxyl group and a C=C double bond in their molecular structure is not well established in the literature. Understanding the influence of these functional groups on the ignition behavior of fuels is critical in the development of tailor-made fuels for advanced combustion engines. In this study, ignition delay times of an unsaturated alcohol, 3-methyl-2-butenol (prenol), are measured using a high-pressure shock tube and a rapid compression machine at pressures of 15 and 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 in “air” in the temperature range 600–1400 K. Furthermore, a detailed kinetic model is developed and validated using the new experimental data in this study. In addition, speciation data in a jet-stirred reactor, ignition delay times, and laminar burning velocities available in the literature were also used to validate the new kinetic model. Fuel flux and sensitivity analyses are performed using this new model to determine the important fuel consumption pathways and critical reactions that affect the reactivity of prenol.

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

A chemical kinetic analysis of knock propensity of methanol-to-gasoline fuel

Production of low carbon gasoline-like fuels such as methanol-to-gasoline (MTG) is a promising approach to achieve rapid greenhouse gas emission reduction of the transportation sector. Despite the fact that gasoline that meets the ASTM D4814 standard for automotive spark-ignition engine fuel can be readily produced from these processes, it is unclear how the composition of MTG may affect engine performance and emissions. Here, in this paper, a surrogate for an MTG is used to numerically study the effects of gasoline composition on knock propensity and on the sensitivity of knock to thermal and fuel stratification, to oxygen dilution and to nitric oxide from exhaust gas recirculation of residual gases. Simulations were performed in ANSYS CHEMKIN-PRO using a comprehensive chemical kinetic mechanism for gasoline surrogates, and results of the MTG surrogate were compared against those of a petroleum-based regular E10 gasoline, termed PACE-20. A premium-grade MTG fuel was also formulated by adding ethanol to the MTG surrogate, and results were compared against those of four premium-grade, gasoline-like fuels representative of future alternative gasoline formulations. Surrogates and mechanism were evaluated by comparison against experimental engine data, and the model showed high accuracy at stoichiometric conditions (mean absolute error of ignition timing equal to 1.46 crank angle degrees) but larger deviations at lean conditions (mean absolute error of ignition timing equal to 5.52 crank angle degrees). Despite the fact that the MTG surrogate has a RON 1.1 units higher than that of PACE-20, it may show higher knock propensity at medium temperature conditions due to a less intense NTC behavior. MTG autoignition was more temperature- and equivalence ratio-sensitive than that of PACE20, suggesting that MTG can benefit more from naturally-occurring thermal stratification or from induced fuel stratification of the end gas to mitigate knock intensity. The sensitivity of autoignition reactivity to oxygen dilution and to NO concentration was higher for MTG than for regular gasoline at medium loads, but the opposite trend was observed at high loads due to the effect of pressure on the low-temperature chemistry of regular gasoline. Approximately 14 % vol ethanol content was required to upgrade the octane rating of MTG from regular grade to premium grade. Adding 13.6 % vol ethanol made the fuel autoignition less sensitive to both oxygen dilution and NO content (ignition time varies approx. 17 % and 50 % less with oxygen dilution and NO addition, respectively, when adding ethanol at high engine loads).

02 PETROLEUM↗
DOE OSTI2021

Numerical Analysis of Fuel Effects on Advanced Compression Ignition Using a Cooperative Fuel Research Engine Computational Fluid Dynamics Model

Growing environmental concerns and demand for a better fuel economy are driving forces that motivate the research for more advanced engines. Multi-mode combustion strategies have gained attention for their potential to provide high thermal efficiency and low emissions for light-duty applications. These strategies target optimizing the engine performance by correlating different combustion modes to load operating conditions. The extension from boosted spark ignition (SI) mode at high loads to advanced compression ignition (ACI) mode at low loads can be achieved by increasing the compression ratio and utilizing intake air heating. Further, in order to enable an accurate control of intake charge condition for ACI mode and rapid mode-switches, it is essential to gain fundamental insights into the autoignition process. Within the scope of ACI, homogeneous charge compression ignition (HCCI) mode is of significant interest. It is known for its potential benefits, operation at low fuel consumption, low NOx, and particulate matter (PM) emissions. In the present work, a virtual Cooperative Fuel Research (CFR) engine model is used to analyze fuel effects on ACI combustion. In particular, the effect of fuel octane sensitivity (S) (at constant Research Octane Number (RON)) on autoignition propensity is assessed under beyond-RON (BRON) and beyond-MON (BMON) ACI conditions. The three-dimensional CFR engine computational fluid dynamics (CFD) model employs a finite-rate chemistry approach with a multi-zone binning strategy to capture autoignition. Two binary blends with Research Octane Number (RON) of 90 are chosen for this study: primary reference fuel (PRF) with S = 0 and toluene–heptane (TH) blend with S = 10.8, representing paraffinic and aromatic gasoline surrogates. Reduced mechanisms for these blends are generated from a detailed gasoline surrogate kinetic mechanism. Simulation results with the reduced mechanisms are validated against experimental data from an in-house CFR engine, with respect to in-cylinder pressure, heat release rate, and combustion phasing. Thereafter, the sensitivity of combustion behavior to ACI operating condition (BRON versus BMON), air-fuel ratio (λ = 2 and 3), and engine speed (600 and 900 rpm) is analyzed for both fuels. It is shown that the sensitivity of a fuel’s autoignition characteristics to λ and engine speed significantly differs at BRON and BMON conditions. Moreover, this sensitivity is found to vary among fuels, despite the same RON. It is also observed that the presence of low-temperature heat release (LTHR) under BRON condition leads to more sequential autoignition and longer combustion duration than BMON condition. Finally, the study indicates that the octane index (OI) fails to capture the trend in the variation of autoignition propensity with S under the BMON condition.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Absolute stimulated Raman side scatter in direct-drive laser-produced plasmas

Production of suprathermal electrons by stimulated Raman scattering (SRS) is a principal concern for contemporary direct-drive inertial confinement fusion experiments at the National Ignition Facility and similar systems since such electrons penetrate and preheat the target core, preventing efficient implosion. The higher temperatures and longer scale lengths in these experiments favor SRS over two-plasmon decay, which predominated in earlier experiments. In particular, current experiments are expected to exceed the threshold for absolute Raman side scatter, which would then dominate the interaction since it grows temporally until saturated by nonlinear mechanisms such as hot-electron production. Until recently, analyses of SRS side scatter have treated the case of a single laser beam incident on a plasma, but the direct-drive approach to laser fusion employs a multitude of beams to drive the implosion. Here in this paper, we present an analysis that can be applied to an arbitrary number of beams with varied angles of incidence and polarizations. In the case of a single beam, it allows a physically motivated derivation and verification of an analytic threshold formula. In the general case of multiple beams and arbitrary orientation and polarizations, the threshold is found by numerical integration of a set of first-order linear partial differential equations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Plasma Electrolytic Oxidation (PEO) Coatings as Superior Thermal Barriers for Engine Pistons. Final Report

Thermal barrier coatings (TBCs) have received considerable interest in internal combustion engines, as a means to increase overall efficiency. However, despite some promising results for coatings with adequate thermal properties, durability has remained a barrier to commercialization, which has damped interest from automotive manufacturers. The PEO-based TBC developed by IBC Materials has exceptional durability, and thermal properties comparable or superior to state of the art. In this Phase I effort, IBC has demonstrated this durability by coating pistons from a current production engine (Kohler KD440) and conducting thermal shock testing on several coated pistons. Following successful thermal shock testing, a piston was run in this engine for an extended period(>120h) and showed no evidence of damage to the piston coating or engine bore. The PEO-based TBC also increased heat rejection from the combustion chamber, resulting in significantly increased exhaust temperature. Operation of the engine with PEO-based TBCs was also found to delay the onset of fuel ignition, possibly due to reduced heat retention by the piston. After slightly modifying the engine operation to counteract this effect, a modest improvement (+0.8%) to overall efficiency was achieved. With additional tuning of coating parameters and combustion timing, it is very likely that additional gains can be realized. This result also points to the possibility of future designs which require less capacity from the cooling system (e.g. a radiator), which draws energy and adds mass and complexity to an overall powertrain.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Potential Adoption and Benefits of Co-Optimized Multimode Engines and Fuels for U.S. Light-Duty Vehicles

Exploring a diverse portfolio of technologies for decarbonization is crucial to understanding the potential impacts of different technological solutions and their associated environmental implications. Using high-octane, high-sensitivity biofuel blends in co-optimized multimode engines can increase engine efficiency and reduce vehicle emissions. Here, the multimode engine research focuses on the benefits of light-duty vehicle engines, which can operate in multiple modes depending on the vehicle's load. Low-temperature combustion can improve efficiency and reduce emissions (such as those from oxides of nitrogen and particulate matter) during low-load operation, while spark ignition performance is maintained in high-load operation. These advanced engines can be optimized to run on blends of biobased fuels. This analysis models scenarios for potential market adoption of co-optimized multimode vehicles fueled by three different bioblendstocks: ethanol, isopropanol, and isobutanol. An integrated modeling approach is used to forecast the energy and environmental impacts of the deployment of co-optimized multimode vehicles and fuels in the light-duty sector over the 2020-to-2050 time horizon. The multidisciplinary approach combines vehicle sales modeling, system dynamics modeling of the biorefining industry, and life cycle assessment to estimate the emissions and energy benefits. The models consider market forces such as consumer preferences for vehicle attributes, biofuel supply and demand dynamics subject to biorefinery capacity build-out and bioresource constraints, and forecasted changes to the U.S. bulk energy system over time. Market adoption of co-optimized vehicles is evaluated across a wide parameter space for incremental vehicle cost and engine efficiency improvement. This analysis reveals that the deployment of co-optimized multimode fuels and vehicles results in up to a 5% reduction in annual sector-wide life cycle greenhouse gas (GHG) emissions by 2050, relative to a business-as-usual scenario, but is also indicates environmental trade-offs, such as higher life cycle water-use. Emission benefits could potentially increase beyond 2050, as the new technologies penetrate the market and gain a foothold. Results also show that, under certain circumstances, vehicles with engines co-optimized for use with high-octane, high-sensitivity biofuel blends can be cost-competitive with conventional gasoline, while reducing GHG emissions. Our modeling results indicate that co-optimized multimode fuels and engines can be strategically leveraged in tandem with electrification to decarbonize the light-duty sector. Co-optimized vehicles could play a role in the early years of the time horizon, while electric vehicles (EVs) could become more competitive in the later years, highlighting the complementary benefits of these technologies for GHG reductions.

Oke, Doris↗
DOE OSTI2020

Observation of persistent species temperature separation in inertial confinement fusion mixtures

The injection and mixing of contaminant mass into the fuel in inertial confinement fusion (ICF) implosions is a primary factor preventing ignition. ICF experiments have recently achieved an alpha-heating regime, in which fusion self-heating is the dominant source of yield, by reducing the susceptibility of implosions to instabilities that inject this mass. We report the results of unique separated reactants implosion experiments studying pre-mixed contaminant as well as detailed high-resolution three-dimensional simulations that are in good agreement with experiments. At conditions relevant to mixing regions in high-yield implosions, we observe persistent chunks of contaminant that do not achieve thermal equilibrium with the fuel throughout the burn phase. The assumption of thermal equilibrium is made in nearly all computational ICF modeling and methods used to infer levels of contaminant from experiments. We estimate that these methods may underestimate the amount of contaminant by a factor of two or more.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

Shock initiation and detonation of high explosives is considered to be controlled through hot spots, which are local regions of elevated temperature that accelerate chemical reactions. Using classical molecular dynamics, we predict the formation of nanoscale shear bands through plastic failure in shocked TATB high explosive crystal. By scale-bridging with quantum-based molecular dynamics, we show that shear bands exhibit lower reaction barriers. While shear bands quickly cool,they remain chemically activated and support increased reaction rates without the local heating typically evoked by the hot spot paradigm. We describe this phenomenon as chemical activation through shear banding

Chemistry - Inorganic↗
DOE OSTI2021

Shock Ignition Laser-Plasma Interactions in Ignition-Scale Plasmas

Here, we use a subignition scale laser, the 30 kJ Omega, and a novel shallow-cone target to study laser-plasma interactions at the ablation-plasma density scale lengths and laser intensities anticipated for direct drive shock-ignition implosions at National Ignition Facility scale. Our results show that, under these conditions, the dominant instability is convective stimulated Raman scatter with experimental evidence of two plasmon decay (TPD) only when the density scale length is reduced. Particle-in-cell simulations indicate this is due to TPD being shifted to lower densities, removing the experimental back-scatter signature and reducing the hot-electron temperature. The experimental laser energy-coupling to hot electrons was found to be 1%–2.5%, with electron temperatures between 35 and 45 keV. Radiation-hydrodynamics simulations employing these hot-electron characteristics indicate that they should not preheat the fuel in MJ-scale shock ignition experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

High-yield implosion modeling using the Frustraum: Assessing and controlling the formation of polar jets and enhancing implosion performance with applied magnetization

Frustraums have a higher laser-to-capsule x-ray radiation coupling efficiency and can accommodate a large capsule, thus potentially generating a higher yield with less laser energy than cylindrical Hohlraums for a given Hohlraum volume [Amendt et al., Phys. Plasmas 26, 082707 (2019]. Frustraums are expected to have less m = 4 azimuthal asymmetries arising from the intrinsic inner-laser-beam geometry on the National Ignition Facility. An experimental campaign at Lawrence Livermore National Laboratory to demonstrate the high-coupling efficiency and radiation symmetry tuning of the Frustraum has been under way since 2021. Simulations benchmarked against experimental data show that implosions using Frustraums can achieve more yield with higher ignition margins than cylindrical Hohlraums using the same laser energy. Hydrodynamic jets in capsules along the Hohlraum axis, driven by radiation-flux asymmetries in a Hohlraum with a gold liner on a depleted uranium (DU) wall, are present around stagnation, and these “polar” jets can cause severe yield degradation. The early-time Legendre mode P4<0 radiation-flux asymmetry is a leading cause of these jets, which can be reduced by using an unlined DU Hohlraum because the shape of the shell is predicted to be more prolate. Magnetization can increase the implosion robustness and reduce the required hotspot ρR for ignition; therefore, magnetizing the Frustraum can maintain the same yield while reducing the required laser energy or increase the yield using the same laser energy—all under the constraint that the ignition margin is preserved. Reducing polar jets is particularly important for magnetized implosions because of the intrinsic toroidal hotspot ion temperature topology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Simple analytic fusion hot spot models for fusion reaction history

The measured fusion reaction history is a combination of the temporal evolution of the fusion hot spot temperature, mass, and volume. Depending on the mechanism of evolution in inertial confinement fusion implosions—shocks, compression, convergence, mass ablation, ignition—the evolution of the reaction history varies. Here, we derive and catalog a set of simplified inertial confinement fusion hot spot models with analytic solutions to infer the evolution of the fusion reaction history for each mechanism. The models give valuable insight into the meaning and cause of fusion reaction history and nuclear burnwidth measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Unipolar arc plasmas on nanostructured tungsten surfaces under perpendicular magnetic field

Abstract Unipolar arcing is an important phenomenon in terms of wall erosion and the subsequent plasma contamination in nuclear fusion devices. In this study, unipolar arc plasmas are experimentally explored under the presence of the external magnetic field perpendicular to a tungsten (W) sample on which a ‘fuzz’ nanostructure surface is formed. It is found that the fuzz layer thickness, d fuzz , plays a dominant role in determining the motion of arc spots, the arc ignition probability, and arc plasma parameters. High-speed imaging reveals that the motion of arc spots becomes more collective, as d fuzz increases. Interestingly, arc spots make a circle while moving outward. With increasing d fuzz , the amount of eroded W atoms increases, as indicated from an observed increase in the total visible emission intensity, while the arc ignition probability is found to drop. The physical mechanisms are discussed, in detail, based on spectroscopic measurements of the electron temperature, obtained from Boltzmann plots of both W I and W II, and the electron density, determined from Stark broadening of W I lines.

Physics↗
DOE OSTI2025

Optimization of spray breakup model parameters for predicting fuel spray and film characteristics in gasoline direct injection engines

This study investigated the behavior of gasoline direct injection (GDI) sprays using computational fluid dynamics (CFD). The authors developed an approach to identify optimal spray breakup model parameters by evaluating an error function across numerous simulations, with the goal of minimizing discrepancies from experimental data. Using the optimal setup, the simulated spray matched well with projected liquid volume distributions, liquid penetration, and spray width measured in a constant-pressure continuous-flow chamber. To further validate the approach, the same setup was tested across various fuels, injectors, and operating conditions. Subsequently, the optimal setup, along with a recently developed spray-wall interaction model, were applied to a direct-injection spark-ignited engine under late-injection conditions to predict and evaluate fuel film formation and evolution at varying engine coolant temperatures. Here, with the centrally mounted injector directing the spray toward the piston, simulations indicated that the spray tends to impinge on the piston surface. The proposed simulation framework also accurately captured the aggregate film area on the piston surface, aligning with previously published experimental results. Moreover, simulations showed that increasing the coolant temperature from cold start conditions (333 K) to warm conditions (363 K) reduced the fuel mass deposited on the piston by roughly 50%. Furthermore, for the spray-guided engine configuration studied in this work, the CFD model predicted minimal film deposition on the spark plug electrodes regardless of the coolant temperatures due to a relatively weak in-cylinder flow during the compression phase.

Computational fluid dynamics (CFD)↗
DOE OSTI2024

Frictional Heating Measurements in PBX 9501

Heating due to frictional processes is one of many proposed mechanisms for hot spot ignition in explosives during sub-shock, mechanical loading. Novel experiments were conducted to isolate this mechanism and measure the temperature rise due to frictional heating in PBX 9501. A rheometer was used to apply mechanical sliding loads at the interface between two explosive pellets with a controlled axial load, and the resulting coefficient of friction of the material sliding against itself and te

Brown, Judith Alice↗
DOE OSTI2022

Comparing the shock sensitivity of insensitive energetic materials

We present a tabletop method to study the shock sensitivity of plastic-bonded explosives that are considered shock insensitive using high dynamic range optical emission spectroscopy with laser-launched km/s flyer plate impacts (2, 3, and 4 km/s), which measures the spectral radiance (the emission spectrum vs a calibrated intensity standard) every 0.8 ns in the nanosecond and microsecond regimes. The explosives were TATB (1,3,5 trinitro, 2,4,6 triamino benzene), FOX-7 (1,1-diamino-2,2-dinitroethylene), LLM-105 (2,6-diamino-3,5-dinitropyrazine-1-oxide), and NTO (nitrotriazolone), all with 20% Sylgard 182 binder. Time resolving emission from shocked explosives produces a unique fingerprint at each shock pressure, and the emission temporal profile can be used to understand each material's shock response and the underlying mechanisms within the framework of the well-known shock ignition and growth models. Ignition was characterized by the emission intensity during nanosecond hot spot ignition. The growth process, which occurs after the shock has unloaded, was characterized by the time derivative of microsecond emission intensity. Singular-value decomposition was used to determine a characteristic spectral radiance over the entire time range, and this radiance was fit to a graybody model to determine a characteristic temperature Tc. Even though these insensitive explosives have similar shock sensitivities, our method can clearly distinguish their shock response. FOX-7 and NTO were the most sensitive, with FOX-7 having the greatest shock ignition sensitivity, growth rate, and Tc. LLM-105 was much less sensitive than FOX-7 and NTO, and TATB consistently showed the lowest sensitivity by any measure.

Akhtar, Meysam (ORCID:0000000243897837)↗
DOE OSTI2020

Numerical Investigation of a Central Fuel Property Hypothesis Under Boosted Spark-Ignition Conditions

In the present work, a central fuel property hypothesis (CFPH), which states that fuel properties are sufficient to provide an indication of a fuel’s performance irrespective of its chemical composition, was numerically investigated. In particular, the objective of the study was to determine whether Research Octane Number (RON) and Motor Octane Number (MON), as fuel properties, are sufficient to describe a fuel’s knock-limited performance under boosted spark-ignition (SI) conditions within the framework of CFPH. To this end, four TPRF-bioblendstock surrogates having different compositions but matched RON (=98) and MON (=90), were first generated using a non-linear regression model based on artificial neural network (ANN). Additionally, three unconventional bioblendstocks were included in the analysis: di-isobutylene (DIB), isobutanol, and Anisole. Skeletal reaction mechanisms were generated for the TPRF-DIB, TPRF-isobutanol, and TPRF-anisole blends from a detailed kinetic mechanism. Thereafter, numerical simulations were performed for the fuel surrogates using the skeletal mechanisms and a virtual cooperative fuel research (CFR) engine model, under a representative boosted operating condition. In the computational fluid dynamics (CFD) model, the G-equation approach was employed to track the turbulent flame front and the well-stirred reactor model combined with the multi-zone binning strategy was used to capture auto-ignition in the end-gas. In addition, laminar flame speed (LFS) was tabulated for each blend as a function of pressure, temperature, and equivalence ratio a priori, and the lookup tables were used to prescribe laminar flame speed as an input to the G-equation model. Parametric spark timing sweeps were performed for each fuel blend to determine the corresponding knock-limited spark advance (KLSA) and 50% burn point (CA50) at the respective KLSA timing. It was observed that despite same RON, MON, and engine operating conditions, the TPRF-anisole blend exhibited markedly different knock-limited performance from the other three blends. This deviation from the octane index (OI) expectation was shown to be caused by differences in laminar flame speed. However, it was found that relatively large fuel-specific differences in LFS (>20%) would have to be present to cause any appreciable deviation from the OI framework. Otherwise, RON and MON would still be robust enough to predict a fuel’s knock-limited performance.

42 ENGINEERING↗