Self-ignition temperatures and flash points of some high-energy fuels
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Pusanski, Barbara↗
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A systematic method for selecting molecular descriptors as features when training models for predicting physiochemical properties
Machine learning has proven to be a powerful tool for accelerating biofuel development. Although numerous models are available to predict a range of properties using chemical descriptors, there is a trade-off between interpretability and performance. Neural networks provide predictive models with high accuracy at the expense of some interpretability, while simpler models such as linear regression often lack in accuracy. In addition to model architecture, feature selection is also critical for developing interpretable and accurate predictive models. We present a method for systematically selecting molecular descriptor features and developing interpretable machine learning models without sacrificing accuracy. Our method simplifies the process of selecting features by reducing feature multicollinearity and enables discoveries of new relationships between global properties and molecular descriptors. To demonstrate our approach, we developed models for predicting melting point, boiling point, flash point, yield sooting index, and net heat of combustion with the help of the Tree-based Pipeline Optimization Tool (TPOT). For training, we used publicly available experimental data for up to 8351 molecules. Our models accurately predict various molecular properties for organic molecules (mean absolute percent error (MAPE) ranges from 3.3% to 10.5%) and provide a set of features that are well-correlated to the property. This method enables researchers to explore sets of features that significantly contribute to the prediction of the property, offering new scientific insights. To help accelerate early stage biofuel research and development, we also integrated the data and models into a open-source, interactive web tool.
09 BIOMASS FUELS↗
A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning
Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.
Fourier transform infrared spectroscopy↗
Properties and Autoignition Reactivity of Diesel Boiling Range Ethers Produced from Guerbet Alcohols
We examine the properties of diesel boiling range ethers made from coupling of alcohols produced by oligomerization of ethanol (Guerbet alcohols) for their utility as low-carbon liquid fuel blendstocks. Basic properties of boiling point, flash point, freezing point, density and viscosity are well suited for blending into diesel fuels. For the mixture of ethers the lightest component, di-n-butyl ether, can be present at up to 20 vol% while still having adequately high flashpoint for safe handling. Soot formation tendency (as yield sooting index) is well below that of conventional diesel. The ethers have similar compatibility with elastomers as conventional diesel, based on Hansen solubility parameter analysis. Oxidation stability was assessed for 30 vol% blends of individual ethers in a conventional diesel fuel using a long-term storage test. Over 6 weeks we observed no formation of peroxides or degradation. n-alkyl ethers with carbon number of 8 or higher have cetane number over 100, which is outside the defined range of cetane number, while branched ethers are over 70. The ethers also blend antagonistically into conventional diesel for cetane number, meaning that the blend cetane value is lower than predicted based on a linear by volume, mass, or mole model. We show that aromatics and naphthenes likely act as radical scavengers to slow or shut down autoignition of the highly reactive ethers at low to medium blend levels. Overall, diesel boiling range ethers show significant promise as high quality low-net carbon diesel blendstocks.
09 BIOMASS FUELS↗
Feedstock to Function (F2F) v1
The Feedstock to Function (F2F) tool was designed to help scientists and companies explore viable biofuels and bioproducts early in the R&D cycle to support more productive experimentation, while reducing early-stage exploration from months/years to days/weeks (feedstock-to-function.lbl.gov). The tool focuses on using machine learning to predict biomass-derived molecule properties, while evaluating the cost, benefits, and risks of promising molecules for sustainable aviation fuels. The tool successfully predicts (within 15% of experimental values) high-throughput aviation properties for over 10,000 molecules while enabling users to explore new possibilities and opportunities rapidly and effortlessly. It also links to lightweight life-cycle analysis and techno-economic tools for cost and emissions analyses. Predicted molecule properties include melting point, boiling point, flash point, yield sooting index, and heat of combustion. To date, F2F is more expansive and outperforms several other molecule property prediction models while enabling users (scientists, companies, and policy makers) to explore new possibilities and opportunities rapidly and effortlessly. F2F provides the foundation for developing an adaptive computational tool that predicts properties, cost, benefits, and risk of promising new and uncertified alternative jet fuel pathways and their blending effects.
Rapp, Vi↗
Simulation and Optimization of Volatile Fatty Acid Upgrading Strategies for Sustainable Transportation Fuel Production
Underutilized wet waste is a promising feedstock for production of carbon-neutral or carbon-negative liquid transportation fuels. Arrested methanogenesis of wet wastes by microbes, which produces mixtures of C2-C8 carboxylic acids (volatile fatty acids, VFAs), is practiced industrially at a pilot scale and the VFA products can be catalytically upgraded to molecules suitable for use as transportation fuels (alcohols and alkanes) via sequential ketonization and hydrogenation, both steps of which have been demonstrated with high (>90%) yield at the lab scale. We present in this work a simulation-based decision-making framework which evaluates upgrading strategies of VFAs to alcohol- and hydrocarbon-based neat and blended diesel, jet, and gasoline fuels. The processes utilize sequential upgrading steps (ketonization and hydrogenation) accompanied by one distillation step (either separating VFAs before ketonization or alcohols after ketone hydrogenation) to form two liquid streams: a light alcohol stream best suited as a light-duty fuel and a heavy alcohol or hydrocarbon stream best suited as a diesel or jet fuel. Suitability of the liquid products as transportation fuels and maximum blending levels with petrofuels comes from simulation of critical fuel properties (boiling point, flash point, lower heating value, viscosity, melting point, water solubility, and cetane/octane number). Catalytic upgrading steps and fuel property mixing models used by the simulation are experimentally validated. We demonstrate the flexibility of the decision-making algorithm by evaluating processing scenarios for experimentally-observed VFA profiles with varied carbon chain length distributions. Processing scenarios are optimized for either maximum total renewable carbon utilization or production of heavy-duty (jet or diesel) fuels. We evaluate the economic viability and CO2 emissions of each proposed upgrading scenario using techno-economic and life cycle analyses. The decision-making framework developed in this work can also be used to down-select promising strategies for upgrading of other bio-based feedstocks to sustainable fuels and chemicals.
aviation fuel↗
Evaluation of methods and improvement of predictions for specification properties of petroleum-based and alternative aviation fuels
To support our research and process modeling for liquid fuels, including blends, from petroleum and synthetic sources such as from biomass intermediates, we evaluated composition-based prediction methods and improved predictions for five key specification properties of petroleum-based and alternative aviation fuels, namely distillation temperatures (10 % distilled, t 10 , and final boiling point, t FBP ), density, flash point, net heat of combustion, and freezing point. The types of fuels included were petroleum-based jet fuels, jet-fuel surrogate mixtures, synthetic blending components obtained from different sources, and blends of Jet A with many synthetic blending components. Expanded datasets to update associated parameters allowed significant improvements for one of the prediction methods used in earlier work, namely the Modified Weighted Average method published initially by Shi et al. By considering the importance of lighter compounds for flash points and heavier compounds for freezing points, the revised Modified Weighted Average method was further improved. For liquid density, the revised Modified Weighted Average method gave the best overall results. The revised Modified Weighted Average method, the American Society for Testing and Materials D7215 method, and the D7215 method modified by another group gave comparable results for flash point, while the revised Modified Weighted Average and D3338 methods gave the best results for net heat of combustion. Freezing point was well predicted using the revised Modified Weighted Average method and showed the most significant improvements over current predictions. Distillation temperature t 10 was not well predicted, while t FBP was predicted with a mean absolute error comparable to experimental reproducibility.
09 BIOMASS FUELS↗
Taguchi Experimental Design for Cleaning PWAs with Ball Grid Arrays
Ball grid arrays (BGAs), and other area array packages, are becoming more prominent as a way to increase component pin count while avoiding the manufacturing difficulties inherent in processing quad flat packs (QFPs)...Cleaning printed wiring assemblies (PWAs) with BGA components mounted on the surface is problematic...Currently, a low flash point semi-aqueous material, in conjunction with a batch cleaning unit, is being used to clean PWAs. The approach taken at JPL was to investigate the use of (1) semi-aqueous materials having a high flash point and (2) aqueous cleaning involving a saponifier.
ball grid array area array package semi-aqueous cl↗
Dielectric Fluids for the Direct Forced Convection Cooling of Power Electronics
The future of electrification of vehicles and other systems will require the creation of high-power density power electronics with low junction-to-fluid thermal resistance cooling solutions. One way to create this solution is to move high-heat-flux liquid cooling (single- or two-phase) as close to the power electronics components as possible. One novel approach involves submersion in dielectric fluids as the cooling solution. We first provide the range of fluid properties and develop a figure of merit (FOM) to aid in dielectric fluid selection. Next, we perform computational fluid dynamics/heat transfer (CFD/HT) modeling using single-phase cooling (submerged jet impingement on an enhanced surface) to validate the dielectric fluid FOM. Results of the study show that the developed FOM is a good representation of the performance of the fluids when compared to the results of the CFD/HT analysis. Both FOM and the CFD/HT analysis show that based on pure thermohydraulic considerations, several commercially available fluids present higher performance, on the order of 5% of water. Finally, the FOM can be used to quickly assess the thermohydraulic performance of a dielectric fluid, as well as the secondary application-specific properties such as boiling point, saturation pressure, flash point, and global warming potential, thereby allowing for fluid candidates to be readily compared.
computational fluid dynamics↗
Tribological Properties of a Pennzane(Registered Trademark)-Based Liquid Lubricant (Disubstituted Alkylated Cyclopentane) for Low Temperature Space Applications
The tribological properties of a disubstituted alkylated cyclopentane, Pennzane (registered) Synthesized Hydrocarbon Fluid X-1000, are presented. This compound is a lower molecular weight version of the commonly used multiply alkylated cyclopentane, Pennzane X-2000, currently used in many space mechanisms. New, lower temperature applications will require liquid lubricants with lower viscosities and pour points and acceptable vapor pressures. Properties reported include: friction and wear studies and lubricated lifetime in vacuum; additionally, typical physical properties (i.e., viscosity-temperature, pour point, flash and fire point, specific gravity, refractive index, thermal properties, volatility and vapor pressure) are reported.
Venier, Clifford↗
An Investigation of Flame Spread over Shallow Liquid Pools in Microgravity and Nonair Environments
Experiments of interest to combustion fundamentals and spacecraft fire safety investigated flame spread of alcohol fuels over shallow, 15 cm diameter pools in a 5.2 sec free-fall, microgravity facility. Results showed that, independent O2 concentration, alcohol fuel, and diluent types, microgravity flame spread rates were nearly identical to those corresponding normal-gravity flames for conditions where the normal gravity flames spread uniformly. This similarity indicated buoyancy-related convection in either phase does not affect flame spread, at least for the physical scale of the experiments. However, microgravity extinction coincided with the onset conditions for pulsating spread in normal gravity, implicating gas phase, buoyant flow as a requirement for pulsating spread. When the atmospheric nitrogen was replaced with argon, the conditions for the onset of normal-gravity pulsating flame spread and microgravity flame extinction were changed, in agreement with the expected lowering of the flash point through the thermal properties of the diluent. Helium-diluted flames, however, showed unexpected results with a shift to apparently higher flash-point temperatures and high normal gravity pulsation amplitudes.
Ross, Howard D.↗
An investigation of flame spread over shallow liquid pools in microgravity and nonair environments
Experiments of interest to combustion fundamentals and spacecraft fire safety investigated flame spread of alcohol fuels over shallow, 15 cm diameter pools in a 5.2 sec free-fall, microgravity facility. Results showed that, independent O2 concentrations, alcohol fuel, and diluent types, microgravity flame spread rates were nearly identical to those corresponding normal-gravity flames for conditions where the normal gravity flames spread uniformly. This similarity indicated buoyancy-related convection in either phase does not affect flame spread, at least for the physical scale of the experiments. However, microgravity extinction coincided with the onset conditions for pulsating spread in normal gravity, implicating gas phase, buoyant flow as a requirement for pulsating spread. When the atmospheric nitrogen was replaced with argon, the conditions for the onset of normal-gravity pulsating flame spread and microgravity flame extinction were changed, in agreement with the expected lowering of the flash point through the thermal properties of the diluent. Helium-diluted flames, however, showed unexpected results with a shift to apparently higher flash-point temperatures and high normal gravity pulsation amplitudes.
Ross, Howard D.↗
Fuel Properties of Oxymethylene Ethers with Terminating Groups from Methyl to Butyl
Oxymethylene ethers (OMEs) have been studied as possible additives or replacements for diesel fuels. Typically, studies have considered only methyl-terminated OMEs. Recent structure-property relationship models suggest that extended-alkyl OMEs may provide improvements to many of the properties of methyl-terminated OMEs that make them less suitable as diesel fuel blendstocks. In this work, we describe the synthesis and characterization of 16 different OMEs with methyl, ethyl, propyl, butyl, isopropyl, and isobutyl terminating alkyl groups with varying oxymethylene chain length. Indicated Cetane Number, Lower Heating Value, Flash Point, Density, Viscosity, Vapor Pressure, and Oxidative Stability are tested via ASTM standard methods. Additionally, Water Solubility, Boiling Point, seal material compatibility, and sooting propensity (via the Yield Sooting Index) are measured for these fuels. For diesel compatibility, all tested OMEs except smaller methyl and ethyl OMEs, and the branched isopropyl OME, meet cetane number requirements. Further, extending the alkyl end group increases the heating value, but all OMEs, due to their oxygen content, have heating values less than diesel; despite this, all OMEs show significant reductions in soot production per unit heating value. Only the heaviest OMEs meet diesel viscosity requirements, and most are higher density than diesel. OMEs with larger alkyl groups show the highest stability under accelerated auto-oxidation conditions. Increases in alkyl group length cause order of magnitude reduction in water solubility, from hundreds of g/L for methyl terminated OMEs to hundreds of mg/L for butyl terminated OMEs. Limited seal material testing indicates that PEEK polymers are unaffected by OMEs; while extended alkyl groups may improve compatibility with FKM (Viton), other common elastomers (NBR, silicone) remain incompatible with all tested OMEs. Overall, it is found that methyl-terminated OMEs exhibit the most potential for soot reduction, but OMEs with larger propyl and butyl terminating alkyl groups show improved compatibility with existing diesel systems.
09 BIOMASS FUELS↗
Techniques for determination of flash and fire points and impact sensitivity of materials in a gaseous oxygen environment
Flash points, fire points and impact sensitivity of materials under gaseous oxygen pneumatic and mechanical impact
Pippen, D. L.↗
Chemical and Physical Properties of Hi-Cal-2
As part of the Navy Project Zip to consider various boron-containing materials as possible high-energy fuels, the chemical and physical properties of Hi-Cal-2 prepared by the Callery Chemical Company were evaluated at the NACA Lewis laboratory. Elemental chemical analysis, heat of combustion, vapor pressure and decomposition, freezing point, density, self ignition temperature, flash point, and blow-out velocity were determined for the fuel. Although the precision of measurement of these properties was not equal to that obtained for hydrocarbons, this special release research memorandum was prepared to make the data available as soon as possible.
Spakowski, A. E.↗
Global Light System for JEM-EUSO
The Global Light System (GLS) is a network of ground-based Xenon flash lamps and steered UV lasers to validate the key functions of the JEM-EUSO instrument. These functions include triggering efficiency, the accuracy of intrinsic luminosity measurements, and the reconstructed pointing direction accuracy. GLS units will generate benchmark optical signatures in the atmosphere with similar characteristics to the optical signals of cosmic ray EASs. The lasers will generate tracks and the flashers will generate point flashes. But unlike air showers, the number, energy, precise time, direction (lasers) can be specified. JEM-EUSO will reconstruct the pointing directions of the lasers and the energy of the lasers and flash lamps to monitor the detector's triggers, and accuracy of energy and direction reconstruction. 12 GLS units will be deployed at selected sites around the globe. The JEM-EUSO footprint will pass over a GLS unit on average once per (near) moonless night under clear conditions for appropriately selected sites. The 12 units will be supplemented by campaign style measurements with an airborne unit that will be flown over the open ocean at selected altitudes under JEM-EUSO. A GLS prototype in an airplane will support a high-altitude balloon flight in 2014 of a proto-type JEM-EUSO telescope. We will describe the concept and system design and report on the status of prototyping and the selection process for candidates sites.
Christl, Mark↗
Blended fuel property analysis of butyl-exchanged polyoxymethylene ethers as renewable diesel blendstocks
Methyl-terminated polyoxymethylene ethers (MM-POMEs), having the formula CH 3 O-(CH 2 O)n-CH 3 (n = 3-6), are a class of oxygenates with desirable diesel-like fuel properties including high cetane number and low soot formation. However, their low energy density and high water-solubility present barriers to their adoption. Both concerns were recently addressed by our research group by synthesizing a mixture of POME structures having butyl end-groups and n = 1-6, termed B*POME1-6. B*POME1-6 maintained the advantageous properties of the parent MM-POMEs, and exhibited improved energy density and most notably, dramatically decreased water solubility. For evaluation against a set of criteria for a blended diesel blendstock, a 20 vol% blend of B*POME1-6 with a base diesel fuel was investigated here. Oxidation stability, cetane number, sooting tendency, lubricity and conductivity were improved in the B*POME1-6 blend compared with the base diesel, while also maintaining the flash point, cloud point, energy density, viscosity, and boiling point requirements. The B*POME1-6 product demonstrated a synergistic blending behavior at 10 vol% and a linear blending behavior at 20-30 vol% blends, in agreement with similar POME blends at comparable blend levels. Finally, common environmental and toxicity models performed on B*POME1-6 component molecules suggested they have a greater propensity to partition into the water compartment compared to a common diesel surrogate, but with a lower tendency to bioaccumulate.
33 ADVANCED PROPULSION SYSTEMS↗
Rational Electrolyte Design for Elevated-Temperature and Thermally Stable Lithium-Ion Batteries with Nickel-Rich Cathodes
As the energy density of lithium-ion batteries (LIBs) increases, the shortened cycle life and the increased safety hazard of LIBs are drawing increasing concerns. To address such challenges, a series of localized high-concentration electrolytes (LHCEs) based on a solvating-solvent mixture of tetramethylene sulfone and trimethyl phosphate and a high flash-point diluent 1H,1H,5H-octafluoropentyl 1,1,2,2-tetrafluoroethyl ether were designed. The LHCEs exhibited non-flammability and greatly suppressed heat release at high temperatures, which would potentially improve the safety performance of the LIBs. Moreover, the optimal LHCE achieved capacity retentions of 87.1% and 81.7% in graphite||LiNi 0.8 Mn 0.1 Co 0.1 O 2 cells after 500 cycles at 25 °C and 45 °C, respectively, which were significantly better than the conventional electrolyte, whose capacity retentions were only 75.2% and 38.5% under the same condition. Mechanistic studies revealed that the LHCE not only formed a more robust solid electrolyte interphase, but also exhibited improved anodic stability, compared with the conventional electrolyte. Further, this work sheds light in rational electrolyte design for high energy density LIBs with high battery performance and low safety concerns.
25 ENERGY STORAGE↗