SEARCH · Engineering Papers

Results for “COMBUSTION PROPERTIES”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25

All sources NASA NTRS DOE OSTI

DOE OSTI2014

Synthesis and photoluminescence properties of Ca{sub 3}B{sub 2}O{sub 6}:Tb{sup 3+} nanophosphors

The green light emitting Tb{sup 3+} doped Ca{sub 3}B{sub 2}O{sub 6} nanophosphors have been synthesized by combustion method at 600°C, and their luminescent properties have been studied. The formation of phosphors has been confirmed by X-ray diffraction (XRD). The photoluminescence (PL) spectra show four emission peaks at 491 nm, 544 nm, 587 and 621 nm. It exhibited a strong green emission located at 544 nm. The effect of different dopant concentrations on emission intensity has also been studied. The maximum photo emission intensity of the Ca{sub 3}B{sub 2}O{sub 6}:Tb{sup 3+} was obtained at a dopant concentration of 1.5 mol% of Tb{sup 3+}.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2010

A comparison of injector flow and spray characteristics of biodiesel with petrodiesel.

Performance and emission characteristics of compression ignition engines depend strongly on inner nozzle flow and spray behavior. These processes control the fuel air mixing, which in turn is critical for the combustion process. The differences in the physical properties of petrodiesel and biodiesel are expected to significantly alter the inner nozzle flow and spray structure and, thus, the performance and emission characteristics of the engine. In this study, the inner nozzle flow dynamics of these fuels are characterized by using the mixture-based cavitation model in FLUENT v6.3. Because of its lower vapor pressure, biodiesel was observed to cavitate less than petrodiesel. Higher viscosity of biodiesel resulted in loss of flow efficiency and reduction in injection velocity. Turbulence levels at the nozzle orifice exit were also lower for biodiesel. Using the recently developed KH-ACT model, which incorporates the effects of cavitation and turbulence in addition to aerodynamic breakup, the inner nozzle flow simulations are coupled with the spray simulations in a 'quasi-dynamic' fashion. Thus, the influence of inner nozzle flow differences on spray development of these fuels could be captured, in addition to the effects of their physical properties. Spray penetration was marginally higher for biodiesel, while cone angle was lower, which was attributed to its poor atomization characteristics. The computed liquid lengths of petrodiesel and biodiesel were compared with data from Sandia National Laboratories. Liquid lengths were higher for biodiesel due to its higher boiling temperature and heat of vaporization. Though the simulations captured this trend well, the liquid lengths were underpredicted, which was attributed to uncertainty about the properties of biodiesel used in the experiments. Parametric studies were performed to determine a single parameter that could be used to account for the observed differences in the fuel injection and spray behavior of petrodiesel and biodiesel; fuel temperature seems to be the best parameter to tune.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1976

Oscillatory combustion of monopropellant droplets

A theoretical study of combustion response to imposed pressure oscillations was conducted for monopropellant droplets and sprays. A first-order perturbation analysis was used, yielding the linear response. Transient gas phase phenomena were considered in some cases, but the bulk of the calculations assume a quasi-steady gas phase. The calculations employed properties representative of hydrazine decomposition. Calculated steady combustion results and response predictions for large hydrazine droplets agreed favorably with earlier measurements. Droplet and spray response factors in excess of unity were found. High response was associated with high pressures (1000-10,000 kN/sq m), large droplets, large mean liquid temperature gradients, and frequencies near the characteristic frequency of the liquid phase thermal wave. Spray response factors are lower than the response factor of the largest injected drop, however, a small percentage of large drops can still provide substantial response for the combustion process.

Chanin, S. P.↗

DOE OSTI2024

Benchmarking MELCOR's NAC Package to ABCOVE Tests AB5 and AB6

This report presents analyses of the AB5 and AB6 ABCOVE sodium spray fire experiments with the MELCOR code. This code simulates the progression of accident events for analysis and auditing purposes of nuclear facilities during accident conditions. Historically, the ABCOVE experiments have contributed to the validation of aerosol physics and related phenomena. Given advancements in sodium-cooled reactor designs, characterization of the sodium spray combustion may further the review and validation of newly incorporated sodium properties and physics packages, namely, the sodium equations of state (EOS) and the sodium combustion (NAC) package within MELCOR. By analyzing the AB5 and AB6 experiments with and without the NAC package, sodium specificity for spray combustion and aerosol formation as well as speciation of the combustion products are reviewed with the new packages. This effort provides code users with a demonstration of the current code capabilities. This report provides the current best practices for the NAC package as well as a discussion of any issues observed while performing the presented analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Benchmarking MELCOR's NAC Package to ABCOVE Test AB7

This report presents analyses of the AB7 ABCOVE sodium spray fire experiment with the MELCOR code. This code simulates the progression of accident events for analysis and auditing purposes of nuclear facilities during accident conditions. Historically, the ABCOVE experiments have contributed to the validation of aerosol physics and related phenomena. Given advancements in sodium-cooled reactor designs, characterization of the sodium spray combustion may further the review and validation of newly incorporated sodium properties and physics packages, namely, the sodium equations of state (EOS) and the sodium combustion (NAC) package within MELCOR. Previously, the AB5 and AB6 experiments were analyzed with and without the NAC package. This work builds on the previous analyses with a demonstration of the current code capabilities of MELCOR with a more mild Na spray and pool fire scenario.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Tailoring Cementitious Materials Towards Value-Added Use of Large CO 2 Volumes

Hydraulic cements with alternative chemistries were developed for large-volume and value-added use of carbon dioxide. The hydraulic cements were processed using the energy-efficient mechanochemical technique at room temperature and atmospheric pressure. Carbon dioxide was captured directly from combustion emissions during processing. For this purpose, mechanochemical processing of hydraulic cements was accomplished under a flow of combustion emissions prior to the release of emissions to the atmosphere. The process removed a significant fraction of carbon dioxide from combustion emissions. The hydraulic cements captured carbon dioxide at about 10% of their weight. Two hydraulic cement chemistries were developed, and their mechanochemical processing was successfully scaled-up. The characteristic feature of one chemistry was its relatively low (near-neutral) pH where the integration of carbon dioxide yielded clear value. The second cement chemistry was based on alkali activation of industrial wastes. This chemistry could make value-added use of carbon dioxide, but it had to be refined to control the pH drop caused by CO 2 integration. These two cements render binding effects upon hydration by forming a combination of stable carbonates and aluminosilicates or phosphates. Efforts to develop cement chemistries based solely on carbonates were not successful. The mechanochemical process was found to integrate carbon dioxide into the alternative cement chemistries in the form of disordered and metastable carbonates. During hydration reactions, the disordered/metastable carbonates are either transformed into stable carbonate phases with desired binding efforts, or carbonates get integrated into the primary inorganic binders (hydrates). When compared with mechanochemical processing in pure carbon dioxide, mechanochemical processing in combustion emissions produced hydraulic cements with improved engineering properties. The mechanochemical process was scaled-up, and its variables as well as the raw materials formulations were optimized for implementation at pilot scale. Scale-up was found to enhance the carbon capture potential and the engineering qualities of the resulting hydraulic cements. This was because scale-up raises the intensity of mechanical energy input to raw materials. Certain mechanochemical phenomena cannot be induced, irrespective of the cumulative mechanical energy input, unless the intensity of impact is raised above a minimum level that cannot be achieved in laboratory-scale implementation of the process. Due to this effect, the duration of the mechanochemical process as well as its energy demand could be reduced significantly (by an order of magnitude) upon transition from laboratory to pilot scale, with the hydraulic cements produced at pilot scale offering engineering properties that were superior to those realized in laboratory-scale mechanochemical processing. The hydraulic cements produced at pilot scale via mechanochemical processing under a flow of combustion emissions were thoroughly characterized. They were found to meet standard requirements for ‘General Use’ hydraulic cements. They were compatible with the industrial-scale concrete production and construction practices that are used with the currently prevalent hydraulic cements. The new hydraulic cements with integrated carbon dioxide were found to offer distinct advantages over the currently prevalent Portland cement in terms of net carbon footprint and energy content. The combined raw materials and energy costs of the new hydraulic cements are competitive, and major cost savings can be realized because of the simplified production process that significantly lowers the capital investment in cement production plants. Mechanochemical processing of the new hydraulic cements under a flow of combustion emissions can be implemented using some existing components of cement manufacturing plants; this facilitates adoption of the technology by the cement industry.

36 MATERIALS SCIENCE↗

DOE OSTI2013

AOI 1 — Computational Energy Sciences: Multiphase Flow Research: High-fidelity multi-phase radiation module for modern coal combustion systems (Final Scientific/Technical Report)

The effects of radiation in particle-laden flows were the object of the present research. The presence of particles increases optical thickness substantially, making the use of the “optically thin” approximation in most cases a very poor assumption. However, since radiation fluxes peak at intermediate optical thicknesses, overall radiative effects may not necessarily be stronger than in gas combustion. Also, the spectral behavior of particle radiation properties is much more benign, making spectral models simpler (and making the assumption of a gray radiator halfway acceptable, at least for fluidized beds when gas radiation is not large). On the other hand, particles scatter radiation, making the radiative transfer equation (RTE) much more di fficult to solve. The research carried out in this project encompassed three general areas: (i) assessment of relevant radiation properties of particle clouds encountered in fluidized bed and pulverized coal combustors, (ii) development of proper spectral models for gas–particulate mixtures for various types of two-phase combustion flows, and (iii) development of a Radiative Transfer Equation (RTE) solution module for such applications. The resulting models were validated against artificial cases since open literature experimental data were not available. The final models are in modular form tailored toward maximum portability, and were incorporated into two research codes: (i) the open-source CFD code OpenFOAM, which we have extensively used in our previous work, and (ii) the open-source multi-phase flow code MFIX, which is maintained by NETL.

42 ENGINEERING↗

NASA NTRS1996

Gas-Phase Combustion Synthesis of Aluminum Nitride Powder

Due to its combined properties of high electrical resistivity and high thermal conductivity aluminum nitride (AlN) is a highly desirable material for electronics applications. Methods are being sought for synthesis of unagglomerated, nanometer-sized powders of this material, prepared in such a way that they can be consolidated into solid compacts having minimal oxygen content. A procedure for synthesizing these powders through gas-phase combustion is described. This novel approach involves reacting AlCl3, NH3, and Na vapors. Equilibrium thermodynamic calculations show that 100% yields can be obtained for these reactants with the products being AlN, NaCl, and H2. The NaCl by-product is used to coat the AlN particles in situ. The coating allows for control of AlN agglomeration and protects the powders from hydrolysis during post-flame handling. On the basis of thermodynamic and kinetic considerations, two different approaches were employed to produce the powder, in co-flow diffusion flame configurations. In the first approach, the three reactants were supplied in separate streams. In the second, the AlCl3 and NH3 were premixed with HCl and then reacted with Na vapor. X-ray diffraction (XRD) spectra of as-produced powders show only NaCl for the first case and NaCl and AlN for the second. After annealing at 775 C tinder dynamic vacuum, the salt was removed and XRD spectra of powders from both approaches show only AlN. Aluminum metal was also produced in the co-flow flame by reacting AlCl3 with Na. XRD spectra of as-produced powders show the products to be only NaCl and elemental aluminum.

Axelbaum, R. L.↗

DOE OSTI2022

Realistic operation of two residential cordwood-fired outdoor hydronic heater appliances—Part 3: Optical properties of black and brown carbon emissions

Residential biomass combustion is a source of carbonaceous aerosol. Inefficient combustion, particularly of solid fuels produces large quantities of black and brown carbon (BC and BrC). These particle types are important as they have noted effects on climate forcing and human health. One method of measuring these quantities is by measurement of aerosol light-absorption and scattering, which can be performed using an aethalometer and nephelometer, respectively. These instruments are widely deployed in the study of ambient air and are frequently used in air quality modeling and source apportionment studies. In this study, we will describe (1) a method for measuring primary BC and BrC emissions from two residential log-fired wood hydronic heaters and (2) the BC and BrC emission from these devices over a wide range of operating conditions, such as cold-starts, warm-starts, four different levels of output ranging from 15% to 100% maximum rated output, and periods of repeated cycling. The range in flue-gas BC concentrations, measured using an aethalometer at the 880 nanometer (nm) wavelength, were between 5.09 × 10 2 and 2.24 × 10 4 micrograms per cubic meter (µg/m 3 ) while the scattering coefficient of the flue-gas, measured by a nephelometer at 880 nm, ranged between 2.20 × 10 3 and 8.56 × 10 5 inverse megameters (Mm –1 ). The BrC concentrations, measured using the 370 nm wavelength of an aethalometer, were between 9.10 × 10 1 and 3.56 × 10 4 µg/m 3 . The calculated Angstrom Absorption Exponent (AAE) of the flue-gas aerosol ranged between 1.54 and 3.63. Performing a comparison between the measured BC concentration and an external particulate matter (PM) concentration showed that overall BC makes up roughly a quarter of the PM emitted by either of the two appliances. Further for both appliances, the cold-start and the test phase immediately following it had the highest BC and BrC concentrations, the highest measured scattering coefficient, as well as a low AAE.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1990

Reliability analysis of a structural ceramic combustion chamber

The Weibull modulus, fracture toughness and thermal properties of a silicon nitride material used to make a gas turbine combustor were experimentally measured. The location and nature of failure origins resulting from bend tests were determined with fractographic analysis. The measured Weibull parameters were used along with thermal and stress analysis to determine failure probabilities of the combustor with the CARES design code. The effect of data censoring, FEM mesh refinement, and fracture criterion were considered in the analysis.

Salem, Jonathan A.↗

NASA NTRS1991

Reliability analysis of a structural ceramic combustion chamber

Salem, Jonathan A.↗

NASA NTRS2006

Flame Structure and Scalar Properties in Microgravity Laminar Fires

Recent results from microgravity combustion experiments conducted in the Zero Gravity Facility (ZGF) 5.18 second drop tower are reported. Emission mid-infrared spectroscopy measurements have been completed to quantitatively determine the flame temperature, water and carbon dioxide vapor concentrations, radiative emissive power, and soot concentrations in a microgravity laminar ethylene/air flame. The ethylene/air laminar flame conditions are similar to previously reported experiments including the Flight Project, Laminar Soot Processes (LSP). Soot concentrations and gas temperatures are in reasonable agreement with similar results available in the literature. However, soot concentrations and flame structure dramatically change in long duration microgravity laminar diffusion flames as demonstrated in this paper.

Feikema, D. A.↗

DOE OSTI2015

Fluorescence properties of Tb{sup 3+} and Sm{sup 3+} activated novel LiAl{sub 7}B{sub 4}O{sub 17} host via solution combustion synthesis

Graphical abstract: - Highlights: • New LiAl{sub 7}B{sub 4}O{sub 17}:Tb{sup 3+}, Sm{sup 3+} phosphors were synthesized first time by solution combustion method. • The LiAl{sub 7}B{sub 4}O{sub 17}:Tb{sup 3+} emissions; 489, 544, 586 and 623 nm (λ{sub ex} = 234 nm). • Also for LiAl{sub 7}B{sub 4}O{sub 17}:Sm{sup 3+}; 564, 601 and 649 nm (λ{sub ex} = 403 nm). • Synthesized materials were characterized by powder XRD, FE-SEM. • Concentration quenching mechanism and critical transfer distance of Tb{sup 3+} and Sm{sup 3+} in the prepared sample has been investigated. - Abstract: Novel LiAl{sub 7}B{sub 4}O{sub 17} (LABO) phosphor activated with trivalent rare earth ions (RE = Tb, Sm) was synthesized by using solution combustion synthesis. The powder X-ray diffraction (XRD), field emission-scanning electron microscope (FE-SEM), photoluminescence (PL), critical transfer distance (R{sub c}) and quenching mechanism studies were employed to characterize the samples. Under ultraviolet irradiation of the LiAl{sub 7}B{sub 4}O{sub 17}: Tb{sup 3+}, Sm{sup 3+} phosphors exhibit the typical green ({sup 5}D{sub 4} → {sup 7}F{sub j} = 6, 5, 4 and 3) emission band of the Tb{sup 3+} ions, as well as an orange-red and red ({sup 4}G{sub 5/2} → {sup 6}H{sub J=5/2,} {sub 7/2,} {sub 9/2}) emission bands of the Sm{sup 3+} ions. These results suggest that Tb{sup 3+} and Sm{sup 3+} activated LABO phosphor could be promising in vision of the necessity for solid state lighting applications.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Structural and ambient/sub-ambient temperature magnetic properties of Er-substituted cobalt-ferrites synthesized by sol-gel assisted auto-combustion method

Er-substituted cobalt-ferrites CoFe{sub 2−x}Er{sub x}O{sub 4} (0 ≤ x ≤ 0.04) were synthesized by sol-gel assisted auto-combustion method. The precursor powders were calcined at 673–873 K for 4 h, subsequently pressed into pellets and sintered at 1273 K for 4 h. X-ray diffraction (XRD) confirmed the presence of the spinel phase for all the compositions and, additional orthoferrite phase for higher compositions (x = 0.03 and 0.04). The XRD spectra and the Transmission Electron Microscopy micrographs indicate that the nanocrystalline particulates of the Er-substituted cobalt ferrites have crystallite size of ∼120–200 nm. The magnetization curves show an increase in saturation magnetization (M{sub S}) and coercivity (H{sub C}) for Er-substituted cobalt-ferrites at sub-ambient temperatures. M{sub S} for CoFe{sub 2}O{sub 4}, CoFe{sub 0.99}Er{sub 0.01}O{sub 4}, CoFe{sub 0.98}Er{sub 0.02}O{sub 4}, and CoFe{sub 0.97}Er{sub 0.03}O{sub 4} peak at 89.7 Am{sup 2}/kg, 89.3 Am{sup 2}/kg, 88.8 Am{sup 2}/kg, and 87.1 Am{sup 2}/kg, respectively, at a sub-ambient temperature of ∼150 K. H{sub C} substantially increases with decrease in temperature for all the compositions, while it peaks at x = 0.01−0.02 at all temperatures. The combination of Er content—x ∼ 0.02 and the temperature—∼5 K provides the maximum H{sub C} ∼ 984 kA/m. Er-substituted cobalt-ferrites have higher cubic anisotropy constant, K{sub 1}, compared to pure cobalt-ferrite at ambient/sub-ambient temperatures. K{sub 1} gradually increases for all compositions in the temperature decreasing from 300 to 100 K. While K{sub 1} peaks at ∼150 K for pure cobalt-ferrite, it peaks at ∼50 K for CoFe{sub 0.99}Er{sub 0.01}O{sub 4}, CoFe{sub 0.98}Er{sub 0.02}O{sub 4}, and CoFe{sub 0.96}Er{sub 0.04}O{sub 4}. The M{sub S} (∼88.7 Am{sup 2}/kg), at 5 K, for Er substituted cobalt-ferrite is close to the highest values reported for Sm and Gd substituted cobalt-ferrites. The M{sub S} (∼83.5 Am{sup 2}/kg) at 300 K for Er-substituted cobalt-ferrite is the highest among the lanthanide series element substituted cobalt-ferrites. The H{sub C} (at 5 K) for Er substituted cobalt-ferrite is close to the highest values observed for La, Ce, Nd, Sm, and Gd substituted cobalt-ferrites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Comparison of structural and luminescence properties of Dy{sub 2}O{sub 3} nanopowders synthesized by co-precipitation and green combustion routes

Highlights: • Dy{sub 2}O{sub 3} nanopowders were prepared by co-precipitation and eco-friendly green combustion route using plant latex. • Both the products show excellent chromaticity coordinates in the white region, which were quite useful for white LED’s. • Thermoluminescence response of the Dy{sub 2}O{sub 3} product prepared by green synthesis was higher when compared to co-precipitation route. • Structural parameters of Dy{sub 2}O{sub 3} were estimated using Rietveld refinement. • The development of nanosize materials using eco-friendly resources was an attractive non-hazardous chemical route. - Abstract: Dysprosium oxide (Dy{sub 2}O{sub 3}) nanopowders were prepared by co-precipitation (CP) and eco-friendly green combustion (GC) routes. SEM micrographs prepared by CP route show smooth rods with various lengths and diameters while, GC route show porous, agglomerated particles. The results were further confirmed by TEM. Thermoluminescence (TL) responses of the nanopowder prepared by both the routes were studied using γ-rays. A well resolved glow peak at 353 °C along with less intense peak at 183 °C was observed in GC route while, in CP a single glow peak at 364 °C was observed. The kinetic parameters were estimated using Chen’s glow peak route. Photoluminescence (PL) of Dy{sub 2}O{sub 3} shows peaks at 481, 577, 666 and 756 nm which were attributed to Dy{sup 3+} transitions of {sup 4}F{sub 9/2}⟶{sup 6}H{sub 15/2}, {sup 6}H{sub 13/2}, {sup 6}H{sub 11/2} and {sup 6}H{sub 9/2}, respectively. Color co-ordinate values were located in the white region as a result the product may be useful for the fabrication of WLED’S.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Magnetic properties of nano-clusters lanthanum chromite powders doped with samarium and strontium ions synthesized via a novel combustion method

Graphical abstract: Nanocrystalline Sm{sup 3+} and Sr{sup 2+} doped LaCrO{sub 3} powders have been synthesized through a novel gel combustion synthesis using triethanol amine (TEA). The saturation magnetization of the LaCrO{sub 3} increased with an increase Sm{sup 3+} ion and it decreased with an increase in the Sr{sup 3+} ion to 0.3 at temperature 1000 {sup o}C for 2 h due to the formation of a monodispersed uniform octahedral structure as shown in the Fig. Research highlights: {yields} Single-phase orthorhombic lanthanum chromite LaCrO{sub 3} nanoclusters have been successfully synthesized through a novel gel combustion synthesis using triethanol amine (TEA). {yields} Sr{sup 2+} ions doped LaCrO{sub 3} increased the unit cell volume and the crystallite size whereas Sm{sup 3+} ions doped LaCrO{sub 3} decreased the unit cell volume and the crystallite size. {yields} The saturation magnetization of the LaCrO{sub 3} powders increased continuously with an increase in the Sm concentration and it decreased with an increase in the Sr ion up to 0.3 at annealing temperature of 1000 {sup o}C for 2 h. -- Abstract: A novel approach to synthesize a single-phase orthorhombic perovskite lanthanum chromite LaCrO{sub 3} clusters doped with Sm{sup 3+} and Sr{sup 2+} ions via gel combustion route was reported. The producing materials were synthesized using metal nitrates as oxidizers and triethanol amine (TEA), N-butyl amine (NBA) or ethylene diamine (EDA) as a fuel. The effect of the annealing temperature, type of organic fuel and the variation of the samarium and/or strontium substitution and its impact on crystal structure, crystallite size, microstructure and magnetic properties of the LaCrO{sub 3} powders formed was systematically studied. The results revealed that a well crystalline single phase of pure LaCrO{sub 3} can be achieved at annealing temperature from 800 to 1000 {sup o}C for 2 h. Moreover, each organic carrier materials exhibited a different degree of effectiveness in the synthesis of the mixed oxide powders. The crystal structure was influenced by doped Sm{sup 3+} and/or Sr{sup 2+} ions. The crystallite size of the produced powders was increased with the increase the annealing temperature, increasing the Sm{sup 3+} ion and the decrease of Sr{sup 2+} ion substitution. The microstructures of the produced powders were found to be nanoclusters octahedra-like shaped. The saturation magnetization of the LaCrO{sub 3} powders increased continuously with an increase in the Sm{sup 3+} ion concentration and it decreased with an increase in the Sr{sup 2+} ion up to 0.3 at annealing temperature of 1000 {sup o}C for 2 h. The maximum saturation magnetization (0.279 emu/g) was achieved at the Sm{sup 3+} ion molar ratio 0.3 and annealing temperature 1000 {sup o}C. Moreover, wide coercivities can be obtained at different synthesis conditions (49.25 to 522 Oe).

36 MATERIALS SCIENCE↗

DOE OSTI2025

High-Temperature Gas Sensor Materials with Properties Predicted via First-Principles Calculations with Machine Learning Modeling and Experimental Corroboration

Understanding the temperature dependence of functional properties of sensing materials is vital for their applications in combustion environments. The electron-phonon coupling that derives the electronic structure change with temperatures is a key property of interest as it affects other sensing responses. Herein, we first assess the temperature dependence of band gap renormalization in sensing materials by employing Allen-Heine-Cardona (AHC) theory with density functional theory (DFT) simulations corroborated with experimental observation. As the AHC calculations are impractical for high-throughput screening of materials, we employ data-driven Gaussian process regression to predict the parameters employed in the O’Donnell empirical model from a set of physical features. To mitigate the reliability issues arising from the small size of the dataset, we apply a Bayesian technique to improve the generalizability of the data-driven models as well as to quantify the uncertainty associated with theoretical predictions. These models capture well the overall trend of the O’Donnell parameters with respect to a reduced feature set obtained by transforming the available physical features. Quantifying the associated uncertainty helps us understand the reliability of the predictions and, therefore, the variation of bandgap as a function of temperature for other novel materials. The predicted candidates from machine learning models are further validated by experiments and DFT calculations.

bandgap renormalization↗

DOE OSTI2022

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↗