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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Re-examining Tropical Expansion

Observations collected over recent decades indicate that, as the Earth's surface has warmed, its tropical belt has widened. This poleward expansion of dry belts on either side of the Equator has the potential to impact a large fraction of the world's population, and its timing begs the question of whether it is caused by human activity. While theory and numerical modeling suggest that increasing greenhouse gas concentration should widen the tropics, the observed widening is near the upper range of model simulations. The mixture of forced changes and natural swings in climate, along with the challenge of observing the width of the tropical belt itself, complicate the attribution of tropical widening. In this article, we review the possible causes of tropical widening, including greenhouse gas concentration increases from a growing body of attribution research. We find that, while the tropics have been widening, this widening is likely smaller than previously thought, and the widening due to climate change will only become clear in coming decades.

Staten, Paul W.↗
DOE OSTI2020

Self-accelerated corrosion of nuclear waste forms at material interfaces

The US plan for high-level nuclear waste includes the immobilization of long-lived radionuclides in glass or ceramic waste forms in stainless-steel canisters for disposal in deep geological repositories. Here we report that, under simulated repository conditions, corrosion could be significantly accelerated at the interfaces of different barrier materials, which has not been considered in the current safety and performance assessment models. Severe localized corrosion was found at the interfaces between stainless steel and a model nuclear waste glass and between stainless steel and a ceramic waste form. The accelerated corrosion can be attributed to changes of solution chemistry and local acidity/alkalinity within a confined space, which significantly alter the corrosion of both the waste-form materials and the metallic canisters. The corrosion that is accelerated by the interface interaction between dissimilar materials could profoundly impact the service life of the nuclear waste packages, which, therefore, should be carefully considered when evaluating the performance of waste forms and their packages. Moreover, compatible barriers should be selected to further optimize the performance of the geological repository system.

Guo, Xiaolei↗
DOE OSTI2020

Variability and origins of grain boundary electric potential detected by electron holography and atom-probe tomography

A number of grain boundary phenomena in ionic materials, in particular, anomalous (either depressed or enhanced) charge transport, have been attributed to space charge effects. Developing effective strategies to manipulate transport behaviour requires deep knowledge of the origins of the interfacial charge, as well as its variability within a polycrystalline sample with millions of unique grain boundaries. Electron holography is a powerful technique uniquely suited for studying the electric potential profile at individual grain boundaries, whereas atom-probe tomography provides access to the chemical identify of essentially every atom at individual grain boundaries. Using these two techniques, we show in this paper that the space charge potential at grain boundaries in lightly doped, high-purity ceria can vary by almost an order of magnitude. We further find that trace impurities (<25 ppm), rather than inherent thermodynamic factors, may be the ultimate source of grain boundary charge. These insights suggest chemical tunability of grain boundary transport properties. A number of grain boundary phenomena in ionic materials, such as anomalous charge transport, have been attributed to space charge effects. Space charge potential at grain boundaries in lightly doped, high-purity ceria is now shown to vary by almost an order of magnitude.

36 MATERIALS SCIENCE↗
DOE OSTI2022

ResOpsUS, a dataset of historical reservoir operations in the contiguous United States

Abstract There are over 52,000 dams in the contiguous US ranging from 0.5 to 243 meters high that collectively hold 600,000 million cubic meters of water. These structures have dramatically affected the river dynamics of every major watershed in the country. While there are national datasets that document dam attributes, there is no national dataset of reservoir operations. Here we present a dataset of historical reservoir inflows, outflows and changes in storage for 679 major reservoirs across the US, called ResOpsUS. All of the data are provided at a daily temporal resolution. Temporal coverage varies by reservoir depending on construction date and digital data availability. Overall, the data spans from 1930 to 2020, although the best coverage is for the most recent years, particularly 1980 to 2020. The reservoirs included in our dataset cover more than half of the total storage of large reservoirs in the US (defined as reservoirs with storage greater 0.1 km 3 ). We document the assembly process of this dataset as well as its contents. Historical operations are also compared to static reservoir attribute datasets for validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Automated Construction of a Photocatalysis Dataset for Water-Splitting Applications

We present an automatically generated dataset of 15,755 records that were extracted from 47,357 papers. These records contain water-splitting activity in the presence of certain photocatalysts, along with additional information about the chemical reaction conditions under which this activity was recorded. These conditions include any co-catalysts and additives that were present during water splitting, the length of time for which the photocatalytic experiment was conducted, and the type of light source used, including its wavelength. Despite the text extraction of such a wide range of chemical reaction attributes, the dataset afforded good precision (71.2%) and recall (36.3%). These figures-of-merit were calculated based on a random sample of open-access papers from the corpus. Mining such a complex set of attributes required the development of novel techniques in knowledge extraction and interdependency resolution, leveraging inter- and intra-sentence relations, which are also described in this paper. We present a new version (version 2.2) of the chemistry-aware text-mining toolkit ChemDataExtractor, in which these new techniques are included.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Uncertainty in the response of terrestrial carbon sink to environmental drivers undermines carbon-climate feedback predictions

Terrestrial ecosystems play a vital role in regulating the accumulation of carbon (C) in the atmosphere. Understanding the factors controlling land C uptake is critical for reducing uncertainties in projections of future climate. The relative importance of changing climate, rising atmospheric CO2, and other factors, however, remains unclear despite decades of research. Here, we use an ensemble of land models to show that models disagree on the primary driver of cumulative C uptake for 85% of vegetated land area. Disagreement is largest in model sensitivity to rising atmospheric CO2 which shows almost twice the variability in cumulative land uptake since 1901 (1 s.d. of 212.8 PgC vs. 138.5 PgC, respectively). We find that variability in CO2 and temperature sensitivity is attributable, in part, to their compensatory effects on C uptake, whereby comparable estimates of C uptake can arise by invoking different sensitivities to key environmental conditions. Conversely, divergent estimates of C uptake can occur despite being based on the same environmental sensitivities. Together, these findings imply an important limitation to the predictability of C cycling and climate under unprecedented environmental conditions. We suggest that the carbon modeling community prioritize a probabilistic multi-model approach to generate more robust C cycle projections.

Huntzinger, D. N.↗
DOE OSTI2017

Negative Differential Conductance & Hot-Carrier Avalanching in Monolayer WS2 FETs

The high field phenomena of inter-valley transfer and avalanching breakdown have long been exploited in devices based on conventional semiconductors. In this Article, we demonstrate the manifestation of these effects in atomically-thin WS 2 field-effect transistors. The negative differential conductance exhibits all of the features familiar from discussions of this phenomenon in bulk semiconductors, including hysteresis in the transistor characteristics and increased noise that is indicative of travelling high-field domains. It is also found to be sensitive to thermal annealing, a result that we attribute to the influence of strain on the energy separation of the different valleys involved in hot-electron transfer. This idea is supported by the results of ensemble Monte Carlo simulations, which highlight the sensitivity of the negative differential conductance to the equilibrium populations of the different valleys. At high drain currents (>10 μA/μm) avalanching breakdown is also observed, and is attributed to trap-assisted inverse Auger scattering. This mechanism is not normally relevant in conventional semiconductors, but is possible in WS 2 due to the narrow width of its energy bands. The various results presented here suggest that WS 2 exhibits strong potential for use in hot-electron devices, including compact high-frequency sources and photonic detectors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Improving deep learning model performance under parametric constraints for materials informatics applications

Abstract Modern machine learning (ML) and deep learning (DL) techniques using high-dimensional data representations have helped accelerate the materials discovery process by efficiently detecting hidden patterns in existing datasets and linking input representations to output properties for a better understanding of the scientific phenomenon. While a deep neural network comprised of fully connected layers has been widely used for materials property prediction, simply creating a deeper model with a large number of layers often faces with vanishing gradient problem, causing a degradation in the performance, thereby limiting usage. In this paper, we study and propose architectural principles to address the question of improving the performance of model training and inference under fixed parametric constraints. Here, we present a general deep-learning framework based on branched residual learning (BRNet) with fully connected layers that can work with any numerical vector-based representation as input to build accurate models to predict materials properties. We perform model training for materials properties using numerical vectors representing different composition-based attributes of the respective materials and compare the performance of the proposed models against traditional ML and existing DL architectures. We find that the proposed models are significantly more accurate than the ML/DL models for all data sizes by using different composition-based attributes as input. Further, branched learning requires fewer parameters and results in faster model training due to better convergence during the training phase than existing neural networks, thereby efficiently building accurate models for predicting materials properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Anomalous softening of 3D printed elastomeric foam irradiated under compressive strain

Elastomeric foam is an essential component in many industrial and technological settings, primarily as thermal insulators and as positional/mechanical support cushions. In particular, silicone foam is utilized in harsh environments due to exceptional thermal and chemical stability. Under service conditions within certain applications such material gets exposed to a high dosage of gamma radiation, which can permanently alter the material’s structural and mechanical response properties. Most studies on gamma-exposure under inert or oxidative atmosphere indicate hardening of silicone foam, which is attributed to radiation-induced enhancement in chemical cross-linking. Here we report two contrasting effects depending on whether (non-oxidative) radiation exposure is carried out with the foam under zero or finite compressive strain. While in the former case we observe radiation-hardening consistent with previous studies, in the latter case (50% porous foam under 30% uniaxial compression) we see a monotonic decrease in Young’s modulus with increasing dosage, although solvent swelling experiments on the constituent rubber indicate a net increase in cross-link density independent of the state of strain. We quantitatively model all dose-dependent data using the Ogden Hyperfoam strain-energy function within the framework of Tobolsky two-network scheme and attribute the above anomaly to a combined effect of radiation-induced thickness change (compression set) and inherent nonlinearity in the foam’s stress-strain response.

Coarse-grained models↗
DOE OSTI2024

Quantifying sources of subseasonal prediction skill in CESM2

Abstract Subseasonal prediction fills the gap between weather forecasts and seasonal outlooks. There is evidence that predictability on subseasonal timescales comes from a combination of atmosphere, land, and ocean initial conditions. Predictability from the land is often attributed to slowly varying changes in soil moisture and snowpack, while predictability from the ocean is attributed to sources such as the El Niño Southern Oscillation. Here we use a set of subseasonal reforecast experiments with CESM2 to quantify the respective roles of atmosphere, land, and ocean initial conditions on subseasonal prediction skill over land. These reveal that the majority of prediction skill for global surface temperature in weeks 3–4 comes from the atmosphere, while ocean initial conditions become important after week 4, especially in the Tropics. In the CESM2 subseasonal prediction system, the land initial state does not contribute to surface temperature prediction skill in weeks 3–6 and climatological land conditions lead to higher skill, disagreeing with our current understanding. However, land-atmosphere coupling is important in week 1. Subseasonal precipitation prediction skill also comes primarily from the atmospheric initial condition, except for the Tropics, where after week 4 the ocean state is more important.

Richter, Jadwiga H. (ORCID:0000000170480781)↗
DOE OSTI2020

Performance enhancement and degradation mechanism identification of a single-atom Co–N–C catalyst for proton exchange membrane fuel cells

Development of platinum group metal (PGM)-free catalysts for oxygen reduction reaction (ORR) has been a strategic research topic for proton exchange membrane (PEM) fuel cells. Present state-of-art PGM-free ORR catalysts are Fe, N co-doped carbon (Fe-N-C) catalysts, which unfortunately exhibit instability concerns. Herein, we report a stable atomically dispersed Co, N co-doped carbon (Co-N-C) catalyst with high Co content of 1.0 at% and the active site, i.e., the coordination of Co, is CoN2+2 in nature. The Co-N-C catalyst demonstrated high ORR activity comparable to, and high stability over 3 times better than, that of the Fe-N-C catalyst. It also achieved a high activity of 22 mA cm2 at 0.9 ViR-free and a power density of 0.61 W cm-2 under 1.0 bar H2/O2. Further, we identify two main degradation mechanisms of the PGM-free catalysts: catalyst oxidation by H2O2/radicals and demetalation. The improved stability of Co-N-C relative to Fe-N-C is attributed to less Fenton-reactive nature of Co and significantly enhanced resistance to demetalation of Co-N-C.

Xie, Xiaohong↗
DOE OSTI2020

Large electromechanical strain and unconventional domain switching near phase convergence in a Pb-free ferroelectric

In many ferroelectrics, large electromechanical strains are observed near regions of composition- or temperature- driven phase coexistence. Phenomenologically, this is attributed to easy re-orientation of the polarization vector and/or phase transition, although their effects are highly convoluted and difficult to distinguish experimentally. Here, we used synchrotron X-ray scattering and digital image correlation to differentiate between the microscopic mechanisms leading to large electrostrains in an exemplary Pb-free piezoceramic Sn-doped barium calcium zirconate titanate. Large electrostrains of ~0.2% measured at room-temperature are attributed to an unconventional effect, wherein polarization switching is aided by a reversible phase transition near the tetragonal-orthorhombic phase boundary. Additionally, electrostrains of ~0.1% or more could be maintained from room temperature to 140°C due to a succession of different microscopic mechanisms. In situ X-ray diffraction elucidates that while 90° domain reorientation is pertinent below the Curie temperature ( T C ), isotropic distortion of polar clusters is the dominant mechanism above T C .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Future increases in Amazonia water stress from CO 2 physiology and deforestation

Several different drivers are contributing to climate change within the Amazon basin, including forcing from greenhouse gases and aerosols, plant physiology responses to rising CO 2 , and deforestation. Attribution among these drivers has not been quantified for Shared Socioeconomic Pathway (SSP) climate simulations. Here we identify the contribution of CO 2 physiology and deforestation to future hydroclimate change in the Amazon basin by combining information from four experiments and eight different Earth system models in Coupled Model Intercomparison Project Phase 6. Together, forcing from CO 2 physiology and deforestation account for about 44% of the projected annual precipitation decline, 48% of surface relative humidity decline and 11% of warming over the Amazon basin by 2100 for SSP3-7.0. Further, other Coupled Model Intercomparison Project Phase 6 SSP simulations have similar contributions from the two drivers. Insight from our attribution analysis can aid in identifying research priorities aimed at reducing uncertainty in future projections of water availability, carbon dynamics and wildfire risk.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Unusual infrared absorption increases in photo-degraded organic films

Degradation is among the most pressing problems facing organic materials, occurring through ingress of moisture and oxygen, and light exposure. We determine the nanoscale pathways underlying degradation by light-soaking organic films in an environmental chamber, and performing infrared spectroscopy, to identify atomic bonding changes. We utilize as a prototype the low band gap PTB7-PCBM blend. Films light-soaked in the presence of oxygen show unusual increased absorption at 1727 cm –1 attributable to increased C=O modes, and a broad increase at 3240 cm –1 attributable to hydroxyl (O–H) groups bonded within the organic matrix. Films exposed to oxygen in the dark, or light-soaked in an inert atmosphere, do not exhibit significant absorption changes, suggesting simultaneous exposure of oxygen and light that creates singlet excited oxygen is the detrimental factor. Our ab initio electronic structure simulations interpret these by oxidation at the α-C site of the alkyl chains in PTB7, with an irreversible rupture of the alkyl chain and formation of new C=O and C–O–H conformations at the α-C. Infrared spectroscopy coupled with ab initio simulation can provide a powerful tool for quantifying photo-structural atomic bonding changes. As a result, understanding nanoscale light-induced structural changes will open avenues to designing more stable organic materials for organic electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Brittle fracture to recoverable plasticity: polytypism-dependent nanomechanics in todorokite-like nanobelts

Atomic force microscopy (AFM) based nanomechanics experiments involving polytypic todorokite-like manganese dioxide nanobelts reveal varied nanomechanical performance regimes such as brittle fracture, near-brittle fracture, and plastic recovery within the same material system. These nanobelts are synthesized through a layer-to-tunnel material transformation pathway and contain one-dimensional tunnels, which run along their longitudinal axis and are enveloped by m × 3 MnO 6 octahedral units along their walls. Depending on the extent of material transformation towards a tunneled microstructure, the nanobelts exhibit stacking disorders or polytypism where the value for m ranges from 3 to up to ~20 within different cross-sectional regions of the same nanobelt. The observation of multiple nanomechanical performance regimes within a single material system is attributed to a combination of two factors: (a) the extent of stacking disorder or polytypism within the nanobelts, and (b) the loading (or strain) rate of the AFM nanomechanics experiment. Controllable engineering of recoverable plasticity is a particularly beneficial attribute for advancing the mechanical stability of these ceramic materials, which hold promise for insertion in multiple next-generation technological applications that range from electrical energy storage solutions to catalysis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Time-resolved imaging of atoms and molecules in laser-produced uranium plasmas

Gas-phase oxidation of uranium (U), plume chemistry, and its impact on optical emission features of the uranium plasma are investigated. Plasmas were produced via nanosecond laser ablation of a natural uranium target in a chamber where uranium oxidation was controlled by varying the oxygen partial pressure within argon cover gas. Monochromatic imaging of uranium atoms and monoxide molecules was performed using narrowband optical filters, which clearly reveals the spatio-temporal evolution of these species in the plasma. Uranium oxides are found to be formed at the plasma edges, where lower temperatures favor molecular recombination. Segregation between the distribution of uranium atoms and monoxide species is observed at later times of plasma evolution, and is more apparent at lower oxygen partial pressures. At higher oxygen partial pressures, significant variation in plume morphology is noticed for UO species, which is attributed to higher rate of oxide (UxOy) formation at the plume edges. The monochromatic images of U atoms and molecules and corresponding spectral features at various oxygen partial pressures presented here provide a unique insight into gas-phase, high-temperature uranium oxidation, and its chemistry and have implications for a wide range of nuclear applications, from stand-off detection of radioisotopes to forensics and safeguards.

(140.3440) Laser-induced breakdown, (280.4788) Opt↗
DOE OSTI2020

Electro-chemo-mechanical evolution of sulfide solid electrolyte/Li metal interfaces: operando analysis and ALD interlayer effects

Sulfide solid electrolytes (SE) show promise for high-performance solid-state batteries because of their high ionic conductivity and ease of processing. However, sulfide electrolytes have suffered from chemical and electrochemical instability against Li metal anodes. In this paper, we use a suite of in situ/operando microscopy and spectroscopy techniques to demonstrate that Al 2 O 3 interlayers deposited using atomic layer deposition (ALD) delay degradation at the Li/LGPS interface by modifying the solid electrolyte interphase (SEI) chemistry and morphology. Optical and scanning electron microscopy are used to rationalize the electrochemical response of the system, which is attributed to a delayed onset of mechanical degradation at the interface when ALD interlayers are used. Operando X-ray photoelectron spectroscopy demonstrates that the dynamic evolution of SEI chemistry is impacted by the presence of the ALD interlayer. In situ Auger spectroscopy and operando optical microscopy provide visual evidence of spatial heterogeneity of Li plating, which is attributed to the chemo-mechanical degradation of the ALD interphase. The implications of these observations provide valuable insights toward the development of robust interlayers for solid-state batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗