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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Full-waveform tomography reveals iron spin crossover in Earth’s lower mantle

Abstract Three-dimensional models of Earth’s seismic structure can be used to identify temperature-dependent phenomena, including mineralogical phase and spin transformations, that are obscured in 1-D spherical averages. Full-waveform tomography maps seismic wave-speeds inside the Earth in three dimensions, at a higher resolution than classical methods. By providing absolute wave speeds (rather than perturbations) and simultaneously constraining bulk and shear wave speeds over the same frequency range, it becomes feasible to distinguish variations in temperature from changes in composition or spin state. We present a quantitative joint interpretation of bulk and shear wave speeds in the lower mantle, using a recently published full-waveform tomography model. At all depths the diversity of wave speeds cannot be explained by an isochemical mantle. Between 1000 and 2500 km depth, hypothetical mantle models containing an electronic spin crossover in ferropericlase provide a significantly better fit to the wave-speed distributions, as well as more realistic temperatures and silica contents, than models without a spin crossover. Below 2500 km, wave speed distributions are explained by an enrichment in silica towards the core-mantle boundary. This silica enrichment may represent the fractionated remains of an ancient basal magma ocean.

58 GEOSCIENCES↗
DOE OSTI2024

Thermodynamic driving forces in contact electrification between polymeric materials

Abstract Contact electrification, or contact charging, refers to the process of static charge accumulation after rubbing, or even simple touching, of two materials. Despite its relevance in static electricity, various natural phenomena, and numerous technologies, contact charging remains poorly understood. For insulating materials, even the species of charge carrier may be unknown, and the direction of charge-transfer lacks firm molecular-level explanation. Here, we use all-atom molecular dynamics simulations to investigate whether thermodynamics can explain contact charging between insulating polymers. Based on prior work suggesting that water-ions, such as hydronium and hydroxide ions, are potential charge carriers, we predict preferred directions of charge-transfer between polymer surfaces according to the free energy of water-ions within water droplets on such surfaces. Broad agreement between our predictions and experimental triboelectric series indicate that thermodynamically driven ion-transfer likely influences contact charging of polymers. Furthermore, simulation analyses reveal how specific interactions of water and water-ions proximate to the polymer-water interface explain observed trends. This study establishes relevance of thermodynamic driving forces in contact charging of insulators with new evidence informed by molecular-level interactions. These insights have direct implications for future mechanistic studies and applications of contact charging involving polymeric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory

Abstract An accurate description of information is relevant for a range of problems in atomistic machine learning (ML), such as crafting training sets, performing uncertainty quantification (UQ), or extracting physical insights from large datasets. However, atomistic ML often relies on unsupervised learning or model predictions to analyze information contents from simulation or training data. Here, we introduce a theoretical framework that provides a rigorous, model-free tool to quantify information contents in atomistic simulations. We demonstrate that the information entropy of a distribution of atom-centered environments explains known heuristics in ML potential developments, from training set sizes to dataset optimality. Using this tool, we propose a model-free UQ method that reliably predicts epistemic uncertainty and detects out-of-distribution samples, including rare events in systems such as nucleation. This method provides a general tool for data-driven atomistic modeling and combines efforts in ML, simulations, and physical explainability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cholesterol modulates membrane elasticity via unified biophysical laws

Cholesterol and lipid unsaturation underlie a balance of opposing forces that features prominently in adaptive cell responses to diet and environmental cues. These competing factors have resulted in contradictory observations of membrane elasticity across different measurement scales, requiring chemical specificity to explain incompatible structural and elastic effects. Here, we demonstrate that – unlike macroscopic observations – lipid membranes exhibit a unified elastic behavior in the mesoscopic regime between molecular and macroscopic dimensions. Using nuclear spin techniques and computational analysis, we find that mesoscopic bending moduli follow a universal dependence on the lipid packing density regardless of cholesterol content, lipid unsaturation, or temperature. Our observations reveal that compositional complexity can be explained by simple biophysical laws that directly map membrane elasticity to molecular packing associated with biological function, curvature transformations, and protein interactions. The obtained scaling laws closely align with theoretical predictions based on conformational chain entropy and elastic stress fields. These findings provide unique insights into the membrane design rules optimized by nature and unlock predictive capabilities for guiding the functional performance of lipid-based materials in synthetic biology and real-world applications.

Kumarage, Teshani [Virginia Polytechnic Inst. and ↗
DOE OSTI2021

Reply to: Is the debate over grana stacking formation finally solved?

In plants, the photosynthetic pigment–protein complexes catalysing energy conversion are harboured in the thylakoid membrane system of chloroplasts. Recent breakthroughs in electron tomography reveal the sophisticated architecture of this unique membrane system with stacked grana as a structural hallmark. Here, a long-standing question has been whether the combination of physicochemical forces alone can explain the strict stacking of grana with an intermembrane separation of 3–4 nm. In our 2017 Nature Plants paper, we argued that the balance between attractive van der Waals (vdW) forces (F vdW ) and repulsive electrostatic (F el ) and hydrostructural (F hydro ) forces could explain grana stacking, in contrast with previous reports. Our finding was challenged in the report by Gudarzi et al. This reply addresses this critique.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Climate sensitive size-dependent survival in tropical trees

Survival rates of large trees determine forest biomass dynamics. Survival rates of small trees are linked to mechanisms that maintain biodiversity across tropical forests. How species survival rates change with size offers insight into the links between biodiversity and ecosystem function across tropical forests. We tested patterns of size-dependent tree survival across the tropics using data from 1781 species and over two million individuals to assess whether tropical forests can be characterized by size-dependent life-history survival strategies. We found species were classifiable into four “survival modes” that explain life-history variation that shapes carbon-cycling and the relative abundances within forests. Frequently collected functional traits, such as wood density, leaf mass per area, and seed mass, were not generally predictive of species’ survival modes. Mean annual temperature and cumulative water deficit predicted the proportion of biomass of survival modes, indicating important links between evolutionary strategies, climate, and carbon cycling. The application of survival modes in demographic simulations predicted biomass change across forest sites. Our results reveal globally identifiable size-dependent survival strategies that differ across diverse systems in a consistent way. The abundance of survival modes and interaction with climate ultimately determine forest structure, carbon storage in biomass, and future forest trajectories.

Johnson, Daniel J.↗
DOE OSTI2019

Evolutionary history constrains microbial traits across environmental variation

Organisms influence ecosystems, from element cycling to disturbance regimes, to trophic interactions, to energy partitioning. Microorganisms are part of this influence, and understanding their ecology in nature requires studying traits of these organisms quantitatively in their natural habitats, a challenging task, but one which new approaches now make possible. Here, we show that growth rate and carbon assimilation rate of soil microorganisms are more influenced by evolutionary history than by climate, even across a broad climatic gradient spanning major temperate life zones, from mixed conifer forest to high desert grassland. Most of the explained variation (~50% to ~90%) in growth rate and carbon assimilation rate was attributable to difference among taxonomic groups indicating a strong influence of evolutionary history, and taxonomic groupings were more predictive for organisms responding to resource addition. With added carbon and nitrogen substrates, differences among taxonomic groups explained ~8 times more variance in growth rate than did the differences in ecosystem type. Taxon-specific growth and carbon assimilation rates were highly intercorrelated across the four ecosystems, constrained by the taxonomic identity of the organisms, such that plasticity driven by environment was limited across ecosystems varying in temperature, precipitation, and dominant vegetation. Taken together our results suggest that, similar to multicellular life, the traits of prokaryotes in their natural habitats are constrained by evolutionary history to a greater degree than environmental variation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Understanding the role of selenium in defect passivation for highly efficient selenium-alloyed cadmium telluride solar cells

Electricity produced by cadmium telluride (CdTe) photovoltaic modules is the lowest-cost electricity in the solar industry, and now undercuts fossil fuel-based sources in many regions of the world. This is due to recent efficiency gains brought about by alloying selenium into the CdTe absorber, which has taken cell efficiency from 19.5% to its current record of 22.1%. Although the addition of selenium is known to reduce the bandgap of the absorber material, and hence increase the cell short-circuit current, this effect alone does not explain the performance improvement. Here, by means of cathodoluminescence and secondary ion mass spectrometry, we show that selenium enables higher luminescence efficiency and longer diffusion lengths in the alloyed material, indicating that selenium passivates critical defects in the bulk of the absorber layer. Here, this passivation effect explains the record-breaking performance of selenium-alloyed CdTe devices, and provides a route for further efficiency improvement that can result in even lower costs for solar-generated electricity.

14 SOLAR ENERGY↗
DOE OSTI2018

Observationally derived rise in methane surface forcing mediated by water vapour trend

Atmospheric methane (CH4) mixing ratios exhibited a plateau between 1995 and 2006 and have subsequently been increasing. While there are a number of competing explanations for the temporal evolution of this greenhouse gas, these prominent features in the temporal trajectory of atmospheric CH4 are expected to perturb the surface energy balance through radiative forcing, largely due to the infrared radiative absorption features of CH4. However, to date this has been determined strictly through radiative transfer calculations. Here, we present a quantified observation of the time series of clear-sky radiative forcing by CH4 at the surface from 2002 to 2012 at a single site derived from spectroscopic measurements along with line-by-line calculations using ancillary data. There was no significant trend in CH4 forcing between 2002 and 2006, but since then, the trend in forcing was 0.026?±?0.006 (99.7%?CI)?W?m2?yr-1. The seasonal-cycle amplitude and secular trends in observed forcing are influenced by a corresponding seasonal cycle and trend in atmospheric CH4. However, we find that we must account for the overlapping absorption effects of atmospheric water vapour (H2O) and CH4 to explain the observations fully. Thus, the determination of CH4 radiative forcing requires accurate observations of both the spatiotemporal distribution of CH4 and the vertically resolved trends in H2O.

Feldman, Daniel R.↗
DOE OSTI2019

Field-experiment constraints on the enhancement of the terrestrial carbon sink by CO2 fertilization

How much elevated atmospheric CO2 concentration (eCO2) contributes to the terrestrial carbon sink (NEP) is a debated issue (Friedlingstein et al., 1995; Field & Raupach, 2004; Schimel et al., 2015; Keenan et al., 2016; Huntzinger et al., 2017). The results from Free-Air CO2-Enrichment (FACE) experiments at the site scale show that eCO2 generally increase plant growth and net ecosystem CO2 uptake for a few years after exposure to eCO2, but the effects were highly variable across sites (Jastrow et al., 2005; De Graaff et al., 2006), which poses a challenge for scaling up these local observations. Here, we extract the simulated short-term responses of NEP to eCO2 from global carbon models using a substitute pulse-response approach, and compare them with site-scale responses from FACE experiments in temperate ecosystems. In 12 gridded terrestrial ecosystem models examined, the large-scale NEP sensitivity to eCO2 across the Northern Hemisphere (NH) temperate region is linearly related to the site-scale sensitivity across different ecosystems. We use this emergent relationship, together with the observed response to eCO2 in the FACE site-scale data to estimate a data constrained effect of eCO2 on the NH temperate NEP of 0.73 ± 0.22 Pg C yr-1 per hundred parts per million (ppm) of CO2 increase during the past five decades. This is 26% higher than the mean of the model ensemble. Among the models, those with carbon-nitrogen interactions underestimate the sensitivity of NEP to eCO2, suggesting overly strong nitrogen-limitations on carbon uptake. We further identify that the NEP sensitivity to eCO2 at NH temperate scale is linearly correlated with that at global scale across the models. Extrapolating the constrained NH eCO2 effect to the global terrestrial carbon sink provides an estimate of 4.1 ± 1.5 Pg C yr-1 [100 ppm]-1. Large uncertainties remain regarding the global response broadly inferred from temperate FACE data, due to the lack of observations in boreal and tropical regions, emphasizing the importance of deploying new FACE experiments in those regions.

Liu, Yongwen↗
DOE OSTI2019

Bridging the academic and industrial metrics for next-generation practical batteries

Batteries have shaped the modern world to an extent far beyond that of other technologies. This success is the result of the intense collaboration between Academia and Industry that took shape in the past several decades culminating with the advent and improvements of rechargeable Li-ion batteries. However, as applications are getting more demanding, stunted growth in the performance of commercial batteries risks to slow down the adoption of important technologies, such as electric vehicles. Yet, the scientific literature is full of reports describing material designs with allegedly superior performances. A large gap needs to be filled if we wish these lab-based achievements reach commercialization. In this Perspective we discuss some of the most relevant testing parameters that are often overlooked in academic literature, but that are critical for the practical applicability of lab-scale research. Metrics, such as anode energy density, voltage hysteresis, mass of the non-active cell components and anode/cathode mass ratio, will be explained and recommendation for future reporting will be made at the end of each section. We hope that this Perspective, together with other similar guiding principles that have recently started to emerge, will aid the transition from lab-scale research to next-generation practical batteries

Cao, Yuliang↗
DOE OSTI2019

Proton superfluidity and charge radii in proton-rich calcium isotopes

We report that one of the most important global properties of the atomic nucleus is its size. Experimentally determined nuclear charge radii carry unique information on the nuclear force and complex dynamics of protons and neutrons moving inside the nucleus. The intricate behaviour of charge radii along the chain of Ca isotopes, including the unexpectedly large charge radius of neutron-rich 52 Ca, poses a daunting challenge for nuclear theory. Here we present the measurements of the charge radii of proton-rich isotopes 36,37,38 Ca, whose properties are impacted by the interplay between nuclear superfluidity and weak binding. Calculations carried out within nuclear density functional theory show that the combination of a novel interaction and a state-of-the-art theoretical method can successfully explain the behaviour of charge radii from the lightest to the heaviest Ca isotopes. Lastly, through this model, we show how the new data on 36,37,38 Ca elucidate the nature of nucleonic pairing in weakly bound proton-rich isotopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Evidence for equilibrium exciton condensation in monolayer WTe 2

We present evidence that the two-dimensional bulk of monolayer WTe2 contains electrons and holes bound by Coulomb attraction—excitons—that spontaneously form in thermal equilibrium. On cooling from room temperature to 100 K, the conductivity develops a V-shaped dependence on electrostatic doping, while the chemical potential develops a step at the neutral point. These features are much sharper than is possible in an independent-electron picture, but they can be accounted for if electrons and holes interact strongly and are paired in equilibrium. Our calculations from first principles show that the exciton binding energy is larger than 100 meV and the radius as small as 4 nm, explaining their formation at high temperature and doping levels. Below 100 K, more strongly insulating behaviour is seen, suggesting that a charge-ordered state forms. The observed absence of charge density waves in this state is surprising within an excitonic insulator picture, but we show that it can be explained by the symmetries of the exciton wavefunction. Therefore, in addition to being a topological insulator, monolayer WTe2 exhibits strong correlations over a wide temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Observation of inverse Compton emission from a long γ-ray burst

Long-duration γ-ray bursts (GRBs) originate from ultra-relativistic jets launched from the collapsing cores of dying massive stars. They are characterized by an initial phase of bright and highly variable radiation in the kiloelectronvolt-to-megaelectronvolt band, which is probably produced within the jet and lasts from milliseconds to minutes, known as the prompt emission. Subsequently, the interaction of the jet with the surrounding medium generates shock waves that are responsible for the afterglow emission, which lasts from days to months and occurs over a broad energy range from the radio to the gigaelectronvolt bands. The afterglow emission is generally well explained as synchrotron radiation emitted by electrons accelerated by the external shock. Recently, intense long-lasting emission between 0.2 and 1 teraelectronvolts was observed from GRB 190114C. Here we report multi-frequency observations of GRB 190114C, and study the evolution in time of the GRB emission across 17 orders of magnitude in energy, from 5 × 10 -6 to 10 12 electronvolts. We find that the broadband spectral energy distribution is double-peaked, with the teraelectronvolt emission constituting a distinct spectral component with power comparable to the synchrotron component. This component is associated with the afterglow and is satisfactorily explained by inverse Compton up-scattering of synchrotron photons by high-energy electrons. Finally, we find that the conditions required to account for the observed teraelectronvolt component are typical for GRBs, supporting the possibility that inverse Compton emission is commonly produced in GRBs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Evidence of hydrogen-helium immiscibility at Jupiter-interior conditions

The phase behaviour of warm dense hydrogen–helium (H–He) mixtures affects our understanding of the evolution of Jupiter and Saturn and their interior structures. For example, precipitation of He from a H–He atmosphere at about 1–10 megabar and a few thousand kelvin has been invoked to explain both the excess luminosity of Saturn, and the depletion of He and neon (Ne) in Jupiter’s atmosphere as observed by the Galileo probe. But despite its importance, H–He phase behaviour under relevant planetary conditions remains poorly constrained because it is challenging to determine computationally and because the extremes of temperature and pressure are difficult to reach experimentally. Here we report that appropriate temperatures and pressures can be reached through laser-driven shock compression of H 2 –He samples that have been pre-compressed in diamond-anvil cells. This allows us to probe the properties of H–He mixtures under Jovian interior conditions, revealing a region of immiscibility along the Hugoniot. A clear discontinuous change in sample reflectivity indicates that this region ends above 150 gigapascals at 10,200 kelvin and that a more subtle reflectivity change occurs above 93 gigapascals at 4,700 kelvin. Considering pressure–temperature profiles for Jupiter, these experimental immiscibility constraints for a near-protosolar mixture suggest that H–He phase separation affects a large fraction—we estimate about 15 per cent of the radius—of Jupiter’s interior. Furthermore, this finding provides microphysical support for Jupiter models that invoke a layered interior to explain Juno and Galileo spacecraft observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Pattern of global spin alignment of ϕ and K*0 mesons in heavy-ion collisions

The strong force, as one of the four fundamental forces at work in the universe, governs interactions of quarks and gluons, and binds together the atomic nucleus. Notwithstanding decades of progress since Yukawa first developed a description of the force between nucleons in terms of meson exchange 1 , a full understanding of the strong interaction remains a major challenge in modern science. One remaining difficulty arises from the non-perturbative nature of the strong force, which leads to the phenomenon of quark confinement at distance scales on the order of the size of the proton. Here we show that in relativistic heavy-ion collisions, where quarks and gluons are set free over an extended volume, two species of produced vector (spin-1) mesons, namely φ and K∗0 , emerge with a surprising pattern of global spin alignment. In particular, the global spin alignment for φ is unexpectedly large, while that for K∗0 is consistent with zero. The observed spin-alignment pattern and magnitude for the φ cannot be explained by conventional mechanisms, while a model with strong force fields2, 3 accommodates the current data. This is the first time that the strong force field is experimentally supported as a key mechanism that leads to global spin alignment. We extract a quantity proportional to the intensity of the field of the strong force. Within the framework of the Standard Model, where the strong force is typically described in the quark and gluon language of Quantum Chromodynamics, the field being considered here is an effective proxy description. This is a qualitatively new class of measurement, which opens a new avenue for studying the behaviour of strong force fields via their imprint on spin alignment.

Abdallah, M. S.↗
DOE OSTI2025

Search for light sterile neutrinos with two neutrino beams at MicroBooNE

The existence of three distinct neutrino flavours, ν e , ν μ and ν τ , is a central tenet of the Standard Model of particle physics. Quantum-mechanical interference can allow a neutrino of one initial flavour to be detected sometime later as a different flavour, a process called neutrino oscillation. Several anomalous observations inconsistent with this three-flavour picture have motivated the hypothesis that an additional neutrino state exists, which does not interact directly with matter, termed as ‘sterile’ neutrino, ν s . This includes anomalous observations from the Liquid Scintillator Neutrino Detector (LSND)3 experiment and Mini-Booster Neutrino Experiment (MiniBooNE), consistent with ν μ → ν e transitions at a distance inconsistent with the three-neutrino picture. Here we use data obtained from the MicroBooNE liquid-argon time projection chamber in two accelerator neutrino beams to exclude the single light sterile neutrino interpretation of the LSND and MiniBooNE anomalies at the 95% confidence level (CL). Moreover, we rule out a notable portion of the parameter space that could explain the gallium anomaly. This is one of the first measurements to use two accelerator neutrino beams to break a degeneracy between ν e appearance and disappearance, which would otherwise weaken the sensitivity to the sterile neutrino hypothesis. We find no evidence for either ν μ → ν e flavour transitions or ν e disappearance that would indicate non-standard flavour oscillations. Our results indicate that previous anomalous observations consistent with ν μ → ν e transitions cannot be explained by introducing a single sterile neutrino state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Single Pd Atoms on θ-Al 2 O 3 (010) Surface do not Catalyze NO Oxidation

New convenient wet chemistry synthetic routes have made it possible to explore catalytic activities of a variety of single supported atoms. The majority of single supported atoms have been synthesized on active supports which participate in oxidation reactions. The single supported atoms on inert substrates (e.g. alumina) are limited to Pt adatoms and Pd cations, and are generally active toward CO oxidation. In this manuscript, we show that single Pd atoms on -alumina show high CO oxidation activity; however, they exhibit no detectable NO oxidation under our experimental conditions. This led us to employ first principles modeling to explore multiple Langmuir-Hinshelwood-type pathways to explain high CO oxidation activity but lack of NO oxidation activity. For completeness, we have also examined Eley-Riedel pathways. We find that a pathway that involves carbonate or nitrate as an intermediate can explain the experimental results of CO and NO oxidation on single alumina supported Pd cations.

36 MATERIALS SCIENCE↗