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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Fast-Charging Li-Ion Battery Enabled by an Acetonitrile-Based Electrolyte

Fast charging remains a critical challenge for current-generation lithium-ion batteries (LIBs), particularly in electric vehicle applications. Here, in this study, we present a highly conductive electrolyte formulation based on a ternary solvent system consisting of acetonitrile (AN), fluoroethylene carbonate (FEC), and ethylene carbonate (EC), combined with a tailored additive, lithium difluoro­(oxalato)­borate (LiDFOB). This electrolyte demonstrates significantly enhanced ionic conductivity and a higher Li + transference number, enabling accelerated Li + transport kinetics. The synergistic effect of the solvents and the additive promotes the formation of a robust, low-resistance, inorganic-rich solid-electrolyte-interphase (SEI) that effectively passivates the graphite surface and suppresses AN decomposition. As a result, the electrolyte substantially reduces internal cell resistance and overpotential, both of which are critical for reliable fast charging. These findings highlight the essential role of rational electrolyte design in addressing the limitations of fast-charging LIBs.

Wu, Dezhen [Argonne National Laboratory (ANL), Arg↗
DOE OSTI2026

Negative Schottky Barriers and Spin-Polarized Fermi Crossings at WSe 2 /NbSe 2 Interfaces

Discovering and engineering spin-polarized surface states in the electronic structures of condensed matter systems is a crucial first step in the development of spintronic devices, wherein spin-polarized bands crossing the Fermi level can facilitate information transfer. Here, through nanofocused angle-resolved photoemission spectroscopy (nano-ARPES) and density functional theory-based calculations, we show that the interface between monolayer WSe 2 and metallic NbSe 2 exhibits a negative Schottky barrier height of ∼ −30 meV: the K-point valleys of the semiconducting layer are shifted by ∼800 meV to produce a surface-localized Fermi surface populated only by spin-polarized charge carriers. By increasing the WSe 2 thickness, the Fermi pockets can be moved from K to Γ, demonstrating tunability of novel semimetallic phases that exist atop a substrate additionally possessing charge density wave and superconducting phases. Together, this study provides a spectroscopic understanding into p-type, Schottky barrier-free interfaces, which are of urgent interest for bypassing the limitations of current-generation vertical field effect transistors, in addition to longer-term spintronics development.

2D material heterostructures↗
DOE OSTI2022

New Evidence for the Importance of Non-Stomatal Pathways in Ozone Deposition During Extreme Heat and Dry Anomalies

Dry deposition could partially explain the observed response in ambient ozone to extreme hot and dry episodes. We examine the response of ozone deposition to heat and dry anomalies using three long-term co-located ecosystem-scale carbon dioxide, water vapor and ozone flux measurement records. We find that, as expected, canopy stomatal conductance generally decreases during days with dry air or soil. However, during hot days, concurrent increases in non-stomatal conductance are inferred at all three sites, which may be related to several temperature-sensitive processes not represented in the current generation of big-leaf models. This may offset the reduction in stomatal conductance, leading to smaller net reduction, or even net increase, in total deposition velocity. We find the response of deposition velocity to soil dryness may be related to its impact on photosynthetic activity, though considerable variability exists. Our findings emphasize the need for better understanding and representation of non-stomatal ozone deposition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Observations Indicate That Clouds Amplify Mechanisms of Southern Ocean Heat Uptake

Abstract The Southern Ocean has absorbed most of the excess heat associated with anthropogenic greenhouse gas emissions. Since Southern Ocean observations are sparse in certain regions and seasons, much of our knowledge of ocean heat uptake is based on climate model simulations. However, climate models still inadequately represent some properties of Southern Ocean clouds, and they have not identified the mechanisms by which clouds may affect Southern Ocean heat uptake (SOHU). Here, we use the ERA5 and JRA‐55 reanalyses to assess the influence of clouds and other atmospheric processes on SOHU from 1979 to 2020. We find that years with the highest SOHU between 45° and 65°S are dominated by ocean heat uptake anomalies during winter and spring, but not during summer or fall. Winter and spring cloud cover are up to 7% higher when SOHU is up to 5.5 W/m 2 higher than the climatological seasonal mean, with the largest increases in the South Pacific Ocean. Clouds also contain more liquid water. These changes in cloud properties increase downwelling longwave radiation, amplifying ocean heat uptake. Cloud changes are also concomitant with a more stable lower atmosphere, which suppresses turbulent heat fluxes out of the surface. Overall, we find that SOHU is likely not mediated by enhanced surface shortwave absorption over the observational time period. A better understanding of how atmospheric processes impact ocean heat uptake may help improve our understanding of ocean heat uptake mechanisms in the current generation of climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Captured QBO‐MJO Connection in a Subseasonal Prediction System

Abstract The quasi‐biennial oscillation (QBO) impacts the Madden‐Julian Oscillation (MJO) activity with a stronger MJO in QBO easterly (QBOE) than QBO westerly (QBOW) winters. However, this relationship is poorly represented in the current generation climate models. For the first time, this paper applies a stratospheric zonal‐mean nudging in a subseasonal prediction system to capture it. Two strong MJO cases in a QBO‐neutral winter are investigated. The QBO temperature and zonal wind anomalies are added separately as well as together to the stratosphere using nudging in MJO case hindcast. Only by nudging the QBO temperature anomalies while leaving the zonal wind free, can the prediction system capture the observed QBO‐MJO connection. The tropopause instability is found positively correlated to the MJO amplitude, but it cannot fully explain the captured connection. The free‐evolving zonal wind anomalies in the stratosphere due to the nudged QBO temperature are crucial for the captured connection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Lack of a QBO-MJO Connection in Climate Models With a Nudged Stratosphere

The observed stratospheric quasi-biennial oscillation (QBO) and the tropospheric Madden-Julian oscillation (MJO) are strongly connected in boreal winter, with stronger MJO activity when lower-stratospheric winds are easterly. However, the current generation of climate models with internally generated representations of the QBO and MJO do not simulate the observed QBO-MJO connection, for reasons that remain unclear. Furthermore, this study builds on prior work exploring the QBO-MJO link in climate models whose stratospheric winds are relaxed toward reanalysis, reducing stratospheric biases in the model and imposing a realistic QBO. A series of ensemble experiments are performed using four state-of-the-art climate models capable of representing the MJO over the period 1980–2015, each with similar nudging in the stratosphere. In these four models, nudging leads to a good representation of QBO wind and temperature signals, however no model simulates the observed QBO-MJO relationship. Biases in MJO vertical structure and cloud-radiative feedbacks are investigated, but no conclusive model bias or mechanism is identified that explains the lack of a QBO-MJO connection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Soil Moisture‐Cloud‐Precipitation Feedback in the Lower Atmosphere From Functional Decomposition of Satellite Observations

Abstract The feedback of topsoil moisture (SM) content on convective clouds and precipitation is not well understood and represented in the current generation of weather and climate models. Here, we use functional decomposition of satellite‐derived SM and cloud vertical profiles (CVP) to quantify the relationship between SM and the vertical distribution of cloud water in the central US. High‐dimensional model representation is used to disentangle the contributions of SM and other land‐surface and atmospheric variables to the CVP. Results show that the sign and strength of the SM‐cloud‐precipitation feedback varies with cloud height and time lag and displays a large spatial variability. Positive anomalies in antecedent 7‐hr SM and land‐surface temperature enhance cloud reflectivity up to 4 dBZ in the lower atmosphere about 1–3 km above the surface. Our approach presents new insights into the SM‐cloud‐precipitation feedback and aids in the diagnosis of land‐atmosphere interactions simulated by weather and climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Impact of Orographic Drag Schemes on East Asia Rainfall

Current generation of climate models often has significant biases in mountainous regions where the gradient of elevation is steep, and the terrain is complex. Potential reasons for these biases include under‐representation of orographic drag process in climate models. In this study, we assess the impact of orographic drag on East Asia rainfall by comparing the impact of a new orographic drag scheme that considers 3D orographic anisotropy (3D‐oro) with a 2‐D scheme in a general circulation model. Two sets of simulations (medium‐range and seasonal forecast) are carried out for the comparison and validation against observation. It is shown that through local/remote forcing of the drag in the mountainous regions, the 3D‐oro alleviates part of the excessive rainfall in west Tibetan Plateau and parts of insufficient rainfall in Southeast China by about 25%∼50% in the January/winter forecasts; it alleviates about 25%∼50% of the rainfall bias in part of south Tibetan Plateau and of East Asia in the July/summer forecasts. The results suggest the importance of improved orographic drag process and its impact in climate modeling for those regions that are prone to significant impact of hydroclimate events.

orographic anisotropy↗
DOE OSTI2020

Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb

Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material, in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there are two main low thermal conductivity mechanisms: the phonon anharmonic in PbTe and SnSe, and phonon scattering resulting from the dynamic disorder in AgCrSe2 and CuCrSe2, which have been successfully revealed by inelastic neutron scattering. Using neutron scattering and ab initio calculations, we report here a mechanism of static local structure distortion combined with phononanharmonic-induced ultralow lattice thermal conductivity in α-MgAgSb. Since the transverse acoustic phonons are almost fully scattered by the compound’s intrinsic distorted rocksalt sublattice, the heat is mainly transported by the longitudinal acoustic phonons. The ultralow thermal conductivity in α-MgAgSb is attributed to its atomic dynamics being altered by the structure distortion, which presents a possible microscopic route to enhance the performance of similar thermoelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Storylines for unprecedented heatwaves based on ensemble boosting

Recent temperature extremes have shattered previously observed records, reaching intensities that were inconceivable before the events. Could the possibility of an event with such unprecedented intensity as the 2021 Pacific Northwest heatwave have been foreseen, based on climate model information available before the event? Could the scientific community have quantified its potential intensity based on the current generation of climate models? Here, we demonstrate how an ensemble boosting approach can be used to generate physically plausible storylines of a heatwave hotter than observed in the Pacific Northwest. We also show that heatwaves of much greater intensities than ever observed are possible in other locations like the Greater Chicago and Paris regions. In order to establish confidence in storylines of ‘black swan’-type events, different lines of evidence need to be combined along with process understanding to make this information robust and actionable for stakeholders.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Observational constraints on low cloud feedback reduce uncertainty of climate sensitivity

Marine low clouds strongly cool the planet. How this cooling effect will respond to climate change is a leading source of uncertainty in climate sensitivity, the planetary warming resulting from CO 2 doubling. In this study, we observationally constrain this low cloud feedback at a near-global scale. Satellite observations are used to estimate the sensitivity of low clouds to interannual meteorological perturbations. Combined with model predictions of meteorological changes under greenhouse warming, this permits quantification of spatially resolved cloud feedbacks. We predict positive feedbacks from midlatitude low clouds and eastern ocean stratocumulus, nearly unchanged trade cumulus and a near-global marine low cloud feedback of 0.19 ± 0.12 W m -2 K -1 (90% confidence). These constraints imply a moderate climate sensitivity (~3 K). Despite improved midlatitude cloud feedback simulation by several current-generation climate models, their erroneously positive trade cumulus feedbacks produce unrealistically high climate sensitivities. Conversely, models simulating erroneously weak low cloud feedbacks produce unrealistically low climate sensitivities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Boreal–Arctic wetland methane emissions modulated by warming and vegetation activity

Abstract Wetland methane (CH 4 ) emissions over the Boreal–Arctic region are vulnerable to climate change and linked to climate feedbacks, yet understanding of their long-term dynamics remains uncertain. Here, we upscaled and analysed two decades (2002–2021) of Boreal–Arctic wetland CH 4 emissions, representing an unprecedented compilation of eddy covariance and chamber observations. We found a robust increasing trend of CH 4 emissions (+8.9%) with strong inter-annual variability. The majority of emission increases occurred in early summer (June and July) and were mainly driven by warming (52.3%) and ecosystem productivity (40.7%). Moreover, a 2 °C temperature anomaly in 2016 led to the highest recorded annual CH 4 emissions (22.3 Tg CH 4 yr −1 ) over this region, driven primarily by high emissions over Western Siberian lowlands. However, current-generation models from the Global Carbon Project failed to capture the emission magnitude and trend, and may bias the estimates in future wetland CH 4 emission driven by amplified Boreal–Arctic warming and greening.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Characterization of just one atom using synchrotron X-rays

Since the discovery of X-rays by Roentgen in 1895, its use has been ubiquitous, from medical and environmental applications to materials sciences. X-ray characterization requires a large number of atoms and reducing the material quantity is a long-standing goal. Here we show that X-rays can be used to characterize the elemental and chemical state of just one atom. Using a specialized tip as a detector, X-ray-excited currents generated from an iron and a terbium atom coordinated to organic ligands are detected. The fingerprints of a single atom, the L 2,3 and M 4,5 absorption edge signals for iron and terbium, respectively, are clearly observed in the X-ray absorption spectra. The chemical states of these atoms are characterized by means of near-edge X-ray absorption signals, in which X-ray-excited resonance tunnelling (X-ERT) is dominant for the iron atom. The X-ray signal can be sensed only when the tip is located directly above the atom in extreme proximity, which confirms atomically localized detection in the tunnelling regime. Finally, our work connects synchrotron X-rays with a quantum tunnelling process and opens future X-rays experiments for simultaneous characterizations of elemental and chemical properties of materials at the ultimate single-atom limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Assessment of fine-tuned large language models for real-world chemistry and material science applications

The current generation of large language models (LLMs) has limited chemical knowledge. Recently, it has been shown that these LLMs can learn and predict chemical properties through fine-tuning. Using natural language to train machine learning models opens doors to a wider chemical audience, as field-specific featurization techniques can be omitted. In this work, we explore the potential and limitations of this approach. We studied the performance of fine-tuning three open-source LLMs (GPT-J-6B, Llama-3.1-8B, and Mistral-7B) for a range of different chemical questions. We benchmark their performances against “traditional” machine learning models and find that, in most cases, the fine-tuning approach is superior for a simple classification problem. Depending on the size of the dataset and the type of questions, we also successfully address more sophisticated problems. The most important conclusions of this work are that, for all datasets considered, their conversion into an LLM fine-tuning training set is straightforward and that fine-tuning with even relatively small datasets leads to predictive models. These results suggest that the systematic use of LLMs to guide experiments and simulations will be a powerful technique in any research study, significantly reducing unnecessary experiments or computations.

Van Herck, Joren↗
DOE OSTI2020

Color–color diagrams as tools for assessment of the variable absorption in high mass X-ray binaries

High mass X-ray binaries hold the promise of allowing us to understand the structure of the winds of their supermassive companion stars by using the emission from the compact object as a backlight to evaluate the variable absorption in the structured stellar wind. The wind along the line of sight can change on timescales as short as minutes and below. However, such short timescales are not available for the direct measurement of absorption through X-ray spectroscopy with the current generation of X-ray telescopes. In this paper, we demonstrate the usability of color–color diagrams for assessing the variable absorption in wind accreting high mass X-ray binary systems. Furthermore, we employ partial covering models to describe the spectral shape of high mass X-ray binaries and assess the implication of different absorbers and their variability on the shape of color–color tracks. We show that in taking into account, the ionization of the absorber, and in particular accounting for the variation of ionization with absorption depth, is crucial to describe the observed behavior well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A new effective theory for stochastic relativistic hydrodynamics

Thermal fluctuations are a fundamental feature of dissipative systems that are essential for understanding physics near the expected critical point of QCD and in small systems. When such fluctuations are modeled naively in relativistic systems, strange features can appear such as negative self-correlation functions. We construct an effective theory for nonlinear stochastic relativistic hydrodynamics that ensure a well-posed mathematical formulation. Using Crooks fluctuation theorem, we derive a symmetry of the effective action that incorporates fluctuations through a suitable free energy functional. For divergence type theories, the action can then be fully specified using a single vector generating current. The equations of motion obtained using this procedure are guaranteed to be flux conservative and symmetric hyperbolic when the dynamics is causal. This ensures that these equations are well-posed (for suitable initial data) and are in a form that can easily be simulated, including with Metropolis techniques.

Mullins, Nicki [University of Illinois at Urbana-C↗
DOE OSTI2021

Resolving ECRH deposition broadening due to edge turbulence in DIII-D

Microwave heat pulse propagation experiments have demonstrated a correlation between millimeter-scale turbulence and deposition profile broadening of electron cyclotron (EC) waves on the DIII-D tokamak. In a set of discharges in DIII-D, a variation in edge density fluctuations on the mm-scale is associated with 40%–150% broader deposition profiles, expressed in terms of normalized minor radius, as compared with equilibrium ray tracing. The 1D power profile is determined from transport analysis of the electron temperature response to EC power modulation using perturbative analysis with a square wave power modulation at 20–70 Hz, producing a series of Fourier harmonics that are fit collectively to resolve transport. Fitting an integrated heat flux expressed in the Fourier basis of the modulation to diffusive, convective, and coupled transport terms in a linear model can resolve the broadened EC deposition width from the power perturbation to resolve a broadening in each case. The best fit degree of beam broadening observed scales approximately linearly with the Doppler backscattering measured fluctuation level in the steep gradient region. Quantifying the effect of edge fluctuation broadening on EC current drive power needs of future devices will require 3D full-wave codes that can be validated on the current generation of machines. These DIII-D experiments provide a quantitative measure of fluctuation effects and a dataset to benchmark full-wave simulations that can model and eventually predict nonlinear effects neglected by 1D equilibrium beam and ray tracing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Role of hot electrons in shock ignition constrained by experiment at the National Ignition Facility

Shock ignition is a scheme for direct drive inertial confinement fusion that offers the potential for high gain with the current generation of laser facility; however, the benefits are thought to be dependent on the use of low adiabat implosions without laser–plasma instabilities reducing drive and generating hot electrons. A National Ignition Facility direct drive solid target experiment was used to calibrate a 3D Monte Carlo hot-electron model for 2D radiation-hydrodynamic simulations of a shock ignition implosion. The α = 2.5 adiabat implosion was calculated to suffer a 35% peak areal density decrease when the hot electron population with temperature T ℎ = 55 keV and energy E ℎ = 13 kJ was added to the simulation. Optimizing the pulse shape can recover ~1/3 of the peak areal density lost due to a change in shock timing. Here, despite the harmful impact of laser–plasma instabilities, the simulations indicate shock ignition as a viable method to improve performance and broaden the design space of near ignition high adiabat implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗