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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Enhancing the Cherenkov over scintillation ratio using dichroic filters in BGO and TlCl for TOF-PET

Abstract The Cherenkov emission in inorganic crystal scintillators has been shown to dramatically improve time resolution for time-of-flight positron emission tomography (TOF-PET) for in slow scintillators with a high refractive index such as bismuth germanium oxide (BGO). This is due to the faster nature of the Cherenkov emission (tens of picoseconds) with respect to scintillation (nanosecond). However, the presence of slower scintillation light and the inability of existing detectors to distinguish between Cherenkov and scintillation make it difficult for BGO to achieve a good CTR for all the detected coincidence events. In this paper, we exploit the difference between the Cherenkov and scintillation emission spectra and use dichroic filters to enhance the Cherenkov over scintillation ratio. Dichroic filters transmit or reflect photons based on their wavelength, with a photon attenuation lower than 10%. We investigate several shortpass and longpass dichroic filters in a single-photon configuration with BGO and find the optimal filter that maximizes the Cherenkov over scintillation ratio. We demonstrate that we can enhance the ratio of Cherenkov to scintillation photons by a factor of 2.17 ± 0.38 by employing a shortpass dichroic filter with a cut-off wavelength of 450 nm for BGO, and by a factor of 2.87 ± 0.40 using a longpass dichroic filter with a cut-on wavelength of 550 nm for iodine/beryllium-doped thallium chloride.

Science & Technology - Other Topics↗
DOE OSTI2023

Observations suggest that North African dust absorbs less solar radiation than models estimate

Abstract Desert dust accounts for a large fraction of shortwave radiation absorbed by aerosols, which adds to the climate warming produced by greenhouse gases. However, it remains uncertain exactly how much shortwave radiation dust absorbs. Here, we leverage in-situ measurements of dust single-scattering albedo to constrain absorption at mid-visible wavelength by North African dust, which accounts for approximately half of the global dust. We find that climate and chemical transport models overestimate North African dust absorption aerosol optical depth (AAOD) by up to a factor of two. This occurs primarily because models overestimate the dust imaginary refractive index, the effect of which is partially masked by an underestimation of large dust particles. Similar factors might contribute to an overestimation of AAOD retrieved by the Aerosol Robotic Network, which is commonly used to evaluate climate and chemical transport models. The overestimation of dust absorption by models could lead to substantial biases in simulated dust impacts on the Earth system, including warm biases in dust radiative effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Compounding effects of climate change and WUI expansion quadruple the likelihood of extreme-impact wildfires in California

Previous research has examined individual factors contributing to wildfire risk, but the compounding effects of these factors remain underexplored. Here, we introduce the “Integrated Human-centric Wildfire Risk Index (IHWRI)” to quantify the compounding effects of fire-weather intensification and anthropogenic factors—including ignitions and human settlement into wildland—on wildfire risk. While climatic trends increased the frequency of high-risk fire-weather by 2.5-fold, the combination of this trend with wildland-urban interface expansion led to a 4.1-fold increase in the frequency of conditions conducive to extreme-impact wildfires from 1990 to 2022 across California. More than three-quarters of extreme-impact wildfires—defined as the top 20 largest, most destructive, or deadliest events on record—originated within 1 km from the wildland-urban interface. The deadliest and most destructive wildfires—90% of which were human-caused—primarily occurred in the fall, while the largest wildfires—56% of which were human-caused—mostly took place in the summer. By integrating human activity and climate change impacts, we provide a holistic understanding of human-centric wildfire risk, crucial for policy development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery

Many breakthroughs have been achieved in rechargeable aluminum-ion battery technologies in recent years. Most recently, operando X-ray diffraction (XRD) combined with density functional theory (DFT) calculations was reported to study the chloroaluminate anion (AlCl 4 -)-intercalated graphite cathode of the battery. However, there are quite a few discrepancies between the measured and simulated XRD patterns. This work is focused on the simulation of XRD patterns of graphite intercalation compounds (GICs) with DFT calculations. Our results reveal that both the geometry of AlCl 4 - in graphite and the gallery height of GICs are dependent on the intercalant density. At low intercalant density, the gallery height keeps constant, but at high intercalant densities, the gallery height is linearly related to the intercalant density. Our simulated XRD patterns are highly consistent with the measured operando XRD patterns. Not only do the angles of the peaks match very well, but also the relative intensities and the corresponding electrode capacities show reasonable agreement with the experimental results. The DFT simulation of the XRD pattern provides significant information on the stage index and the charge capacity of the GIC electrode.

25 ENERGY STORAGE↗
DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Lignin monomer conversion into biolubricant base oils

Despite progress in the depolymerization of lignin, only a few studies convert the obtained monomers to value-added products. Here we introduce a strategy to synthesize branched benzene lubricant (BBL) and branched cyclic lubricant (BCL) base oils from lignin-derived monomers and aldehyde. We perform carbon–carbon coupling via Brønsted acid-catalyzed hydroxyalkylation/alkylation (HAA) then hydrodeoxygenation (HDO). Optimum HAA reaction conditions achieve up to 90% guaiacol conversion and an HAA product containing 76% BBL and 24% enal condensation product over a P-SiO 2 catalyst. Subsequent HDO of HAA products over an Ir-ReO x /SiO 2 catalyst produces a lubricant-ranged mixture of BCL (C 24 ) up to yield (82%) and small fractions of dodecyl cyclohexane and C 10 and C 15 carbons alkanes. The kinematic viscosity, viscosity index, and Noack volatility of these base oils are comparable to commercial petroleum-derived poly α-olefin Group IV and refrigerant base oils. In conclusion, this approach provides a sustainable pathway for replacing petroleum-derived base oils.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

pH dependent interfacial chemistry depends upon the distribution and respective pKa values of different surface active sites. This is highly relevant to the chemistry of nanoparticle morphologies that expose faces with varying surface termination. Recent synthetic advances for nanoparticles of various minerals, including AlO(OH) (boehmite), present an excellent opportunity to compare and contrast predicted surface pKa on low Miller index planes so as to reinterpret reported interfacial properties (i.e., point of zero charge – PZC) and reactivity. This work employs ab initio molecular dynamics and empirical models to predict site-specific pKa values of accurate (benchmarked) surface models of boehmite. Using the different surface site populations, the PZC is determined and the influence this has upon reported interfacial chemistry is described.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

[Fe 4 S 4 ] cubane in sulfite reductases: new insights into bonding properties and reactivity

The dissimilatory sulfite reductase enzyme has very characteristic active site where the substrate binds to an iron site, ligated by a siroheme macrocycle and a thiol directly connected to a [Fe 4 S 4 ] cluster. This arrangement gives the enzyme remarkable efficiency in reducing sulfite and nitrite all the way to hydrogen sulfide and ammonia. For the first time we present a theoretical study where substrate binding modalities and activation are elucidated using active site models containing proton supply side chains and the [Fe 4 S 4 ] cluster. Density functional theory (DFT) was deployed in conjunction with the energy decomposition scheme (as implemented in AMS), the quantum theory of atoms in molecules (QTAIM), and conceptual DFT (cDFT) descriptors. We quantified the role of the electrostatic interactions inside the active site created by the side chains as well as the influence of the [Fe4S4] cluster on the substrate binding. Furthermore, using conceptual DFT results we shed light of the activation process, thus, laying foundation for further mechanistic studies. We found that the bonding of the ligands to the iron complex is dominated by electrostatic interactions, but the presence of the [Fe 4 S 4 ] cubane leads to substantial changes in electronic interaction. The spin state of the cubane, however, affects the binding energy only marginally. The conceptual DFT results show that the presence of the [Fe 4 S 4 ] cubane affects the reactivity of the active site as it is involved in electron transfer. This is corroborated by an increase in the electrophilicity index, thus making the active site more prone to react with the ligands. The interaction energies between the ligand and the siroheme group are also increased upon the presence of the cubane group, thus, suggesting that the siroheme group is not an innocent spectator but plays an active role in the reactivity of the dSIR active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mild organosolv pretreatment of sugarcane bagasse with acetone/phenoxyethanol/water for enhanced sugar production

This study conducted mild organosolv pretreatment of sugarcane bagasse with acetone/phenoxyethanol/water (APW) solutions to improve sugar production in the subsequent enzymatic hydrolysis step. Here, the Box–Behnken design was used to optimize pretreatment conditions based on lignin removal. Further examination of the data revealed that lignin removal was positively correlated (R 2 > 0.95) with the combined severity factor (CSF). Pretreatment under the optimal conditions (125 °C–120 min, 0.17 M H 2 SO 4 , liquid–solid ratio of 15) led to 98.1% lignin removal and 74.5% cellulose digestibility compared to a low digestibility of 9.3% with raw sugarcane bagasse (SCB). Moreover, the APW process showed effective fractionation of pine, corn stalk and bamboo, and lignin removal was over 90%. The recovered lignin was characterized by 2D-HSQC NMR and 31P NMR, suggesting that the pretreatment resulted in breakage of β-O-4, total phenolic OH and H-units increased. However, the enzymatic hydrolysis efficiency (EHE) of samples with a lower lignin content (<4%) varied significantly. Correlations between various substrate-related factors of the pretreated SCB and EHE were analyzed to understand this observation. The results showed that the surface area of cellulose, lateral order index, CrI, and specific surface area were the predominant factors for enzymatic hydrolysis rather than lignin properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Unravelling the room temperature growth of two-dimensional h-BN nanosheets for multifunctional applications

The room temperature growth of two-dimensional van der Waals (2D-vdW) materials is indispensable for state-of-the-art nanotechnology. Low temperature growth supersedes the requirement of elevated growth temperatures accompanied with high thermal budgets. Moreover, for electronic applications, low or room temperature growth reduces the possibility of intrinsic film-substrate interfacial thermal diffusion related deterioration of the functional properties and the consequent deterioration of the device performance. Here, we demonstrated the growth of ultrawide-bandgap boron nitride (BN) at room temperature by using the pulsed laser deposition (PLD) process, which exhibited various functional properties for potential applications. Comprehensive chemical, spectroscopic and microscopic characterizations confirmed the growth of ordered nanosheet-like hexagonal BN (h-BN). Functionally, the nanosheets show hydrophobicity, high lubricity (low coefficient of friction), and a low refractive index within the visible to near-infrared wavelength range, and room temperature single-photon quantum emission. In conclusion, our work unveils an important step that brings a plethora of potential applications for these room temperature grown h-BN nanosheets as the synthesis can be feasible on any given substrate, thus creating a scenario for “h-BN on demand” under a frugal thermal budget.

2D h-BN↗
DOE OSTI2022

Can a shock-induced phonon up-pumping model relate to impact sensitivity of molecular crystals, polymorphs and cocrystals?

Impact sensitivity engineering of high-energy molecular crystals requires accurate predictive models. For this purpose, the promising multi-phonon based approach is selected, assessing a bit more its strengths and weaknesses. Presently used with high-quality phonon calculations of 22 molecular crystals, using a physics-based criterion to determine the phonon bath extent, the resulting intrinsic shock sensitivity index (SSI) is compared to the most common marker of impact sensitivity, h 50 , as determined from drop-weight impact tests. Selecting a data subset from experiments performed under very similar conditions (2.5 kg hammer with grit and 30–40 mg samples), the model can predict h 50 values for mono-molecular crystals with very good accuracy, including the ability to discriminate the polymorphs of HMX and CL20. This very good agreement validates an initial indirect up-pumping mechanism occurring under these conditions, where the doorway modes also interact with the phonon bath. However, the phonon bath criterion for mono-molecular crystals does not transfer well to cocrystals. Owing to the vibrational coupling of the co-molecules, it seems a broader phonon bath should be considered. Additionally recalling experimental uncertainty and various experimental factors affecting h 50 values for a given compounds, we recommend that the density of the sample, granularity and morphology be systematically considered and reported along with measurements, which will in turn allow for more systematic data and predictive capabilities for sensitivity models.

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

Template Assisted Lithium Superoxide Growth for Lithium-Oxygen Batteries

Developing batteries with energy densities comparable to internal combustion technology is essential for a worldwide transition to electrified transportation. Li-O2 batteries are seen as the ‘holy grail’ of battery technologies since they have the highest theoretical energy density of all battery technologies. Current lithium-oxygen (Li-O2) batteries suffer from large charge overpotentials related to electronic resistivity of the insulating lithium peroxide (Li2O2) discharge product. One potential solution is the formation and stabilization of a lithium superoxide (LiO2) discharge intermediate that exhibits good electronic conductivity. However, LiO2 is reported to be unstable at ambient temperature despite its favorable formation energy at -1.0 eV/atom. In this paper, based on our recent work on the development of cathode materials for aprotic lithium oxygen batteries including two intermetallic compounds, LiIr3 and LiIr, that are found to form good template interfaces with LiO2, a simple goodness of fit R factor to gauge how well a template surface structure can support LiO2 growth is developed. The R factor is a quantitative measurement to calculate the geometric difference in the unit cells of specific Miller Index 2D planes of the template surface and LiO2. Using this as a guide, the R factors for LiIr3, LiIr, and La2NiO4+, are found to be good. This guide is attested by simple extension to other noble metal intermetallics with electrochemical cycling data including LiRh3, LiRh, and Li2Pd. Finally, the template concept is extended to main group elements and the R factors for LiO2 (111) and Li2Ca suggest that Li2Ca is a possible candidate for the template assisted LiO2 growth strategy.

Intermetallics↗
DOE OSTI2023

Rheological dynamics and structural characteristics of supramolecular assemblies of β-cyclodextrin and sulfonic surfactants

Cyclodextrins are highly functional compounds with a hydrophobic cavity capable of forming supramolecular inclusion complexes with various classes of molecules including surfactants. The resultant rich nanostructures and their dynamics are an interesting research problem in the area of soft condensed matter and related applications. In this paper, we report novel dynamical supramolecular assemblies based on the complexation of β-cyclodextrin with 3 different sulfonic surfactants, which are sodium hexadecylsulfate, sodium dodecylbenzenesulfonate, and myristyl sulfobetaine. It was observed that a β-cyclodextrin : surfactant/2 : 1 molar ratio was ideal for inducing axial growth and imparting large viscosities in the suspensions. Such complexation processes were accompanied by intriguing nanostructural phase behaviors and rheological properties that were very sensitive to the molecular architecture of sulfonic surfactants. The presence of an amino group in the head group of the surfactant allowed for large viscosities that reached 2.4 × 10 4 Pa s which exhibited gel-like behavior. In contrast, smaller viscosity values with a lower consistency index were observed when a bulky aromatic ring was present instead. DIC microscopy was used to visually probe the microstructure of the systems with respect to sulfonate molecular architecture. Additionally, surface tension measurements, and FTIR and NMR spectroscopies were used to gain insights into the nature of interactions that lead to the complexation and nanostructural characteristics. Finally, mechanics correlating the supramolecular morphologies to the rheological properties were proposed.

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

pH-dependent reactivity of water at MgO(100) and MgO(111) surfaces

Facet-dependent surface charging of metal oxides in water dominates the ion transport behavior across the interface, in turn impacting many natural and industrial processes such as adsorption, the formation and stabilization of nanoparticle suspensions, corrosion, and heterogeneous catalysis. Here we investigated the pH-dependent surface chemistry of two low-index MgO single crystal surfaces, namely MgO(100) and MgO(111), using vibrational sum frequency generation (vSFG) spectroscopy. This allowed us to evaluate facet-dependent pH effects on the hydration and hydroxylation at the solid/aqueous interface and point-of-zero charge (PZC) values. The MgO system is complicated by its thermodynamic instability with respect to Mg(OH) 2 in water at ambient conditions. Here, for both hydroxylated MgO(100) and MgO(111) surfaces, the PZC is found to be around pH ∼ 12, which compares well with reported values for MgO single crystal and nanoparticle surfaces. However, structure specific differences in the molecular water hydrogen bonding network near the surface are evident at mildly acidic pH. To our knowledge, this is the first account of the PZC values for the MgO(111) single-crystal surface, an electrostatically unstable MgO termination that is prone to reconstruction.

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

Enhanced power density in zero-vacuum-gap thermophotovoltaic devices

Thermophotovoltaic (TPV) devices, which convert infrared thermal radiation from a hot emitter into electricity, hold great promise for applications in energy storage and waste heat recovery. While recent advancements have developed TPV devices with high efficiency, much less attention has been focused on improving the power density. Current TPV methods face challenges in significantly boosting the power density using emitters at very high temperatures (>2000 °C) or using complex, costly architectures such as near-field TPV. Here, we present the first experimental demonstration of a novel far-field TPV concept called “zero-vacuum-gap TPV” that eliminates the vacuum or gas-filled gap in conventional designs. By incorporating a high-index, infrared-transparent, and thermally insulating fused quartz spacer, we achieved a two-fold increase in power density compared to the far-field counterpart under identical conditions. Notably, in our experiment, the zero-vacuum-gap far-field design transforms a less-optimized, low-power-density far-field device into one with one of the highest power densities reported at moderate temperatures (700–1100 °C). Moreover, our measurements using a graphite emitter surpass the blackbody limit for gap-integrated far-field devices and match the performance of near-field TPV devices with an ultrathin 200-nm gap. Our findings suggest that zero-vacuum-gap TPV offers potential for cost-effective, scalable manufacturing using current technologies. Additionally, our modelling predicts that further power enhancements over one order of magnitude are possible with other spacer materials.

14 SOLAR ENERGY↗
DOE OSTI2025

Integrating N -glycan and CODEX imaging reveal cell-specific protein glycosylation in healthy human lung

Identifying cell-specific glycan structures in human lungs is critical for understanding the chemistry and mechanisms that guide cell–cell and cell–matrix interactions and determining nuanced functions of specific glycosylation. Our dual-modality omics platform, which uses matrix-assisted laser desorption/ionization (MALDI) mass spectrometry imaging (MSI) to profile glycan chemistry at 50 μm × 50 μm scale, combined with co-detection by indexing (CODEX) to provide cell identification from the exact same tissue section, is a significant step in this direction. It enabled us to detect, differentiate, and reveal chemical properties of N-glycans in the various cell types of a human lung, suggesting the cell-specific function of distinct carbohydrate moieties. This innovative technological combination bridges the gap between the specific protein glycosylation and their cellular origin, paving the way for targeted studies in the lungs and many other human tissues where glycans mediate cell–cell recognition events.

Veličković, Dušan [Pacific Northwest National Labo↗