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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantitative Electron Beam‐Single Atom Interactions Enabled by Sub‐20‐pm Precision Targeting

The ability to probe and control matter at the picometer scale is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy offers powerful capabilities for materials analysis and modification, but sample damage, drift, and scan distortions hinder single atom analysis and deterministic manipulation. Materials analysis and modification via electron–solid interactions can be transformed by precise delivery of electrons to a specified atomic location, maintaining the beam position despite drift, and minimizing collateral dose. Here a fast, low-dose, sub-20-pm precision electron beam positioning technique is developed, “atomic lock-on,” (ALO), which offers the ability to position the beam on a specific atomic column without previously irradiating that column. This technique is used to lock onto a single selected atomic location to repeatedly measure its weak electron energy loss signal despite sample drift. Moreover, electron beam-matter interactions in single atomic events are measured with μ s time resolution. This enables observation of single-atom dynamics, such as atomic bistability, revealing partially bonded atomic configurations and recapture phenomena. This opens prospects for using electron microscopy for high-precision measurements and deterministic control of matter for quantum technologies.

2D materials↗
DOE OSTI2020

3,4‐Dicyanothiophene—a Versatile Building Block for Efficient Nonfullerene Polymer Solar Cells

Abstract In this contribution, a versatile building block, 3,4‐dicyanothiophene (DCT), which possesses structural simplicity and synthetic accessibility for constructing high‐performance, low‐cost, wide‐bandgap conjugated polymers for use as donors in polymer solar cells (PSCs), is reported. A prototype polymer, PB3TCN‐C66, and its cyano‐free analogue polymer PB3T‐C66, are synthesized to evaluate the potential of using DCT in nonfullerene PSCs. A stronger aggregation property in solution, higher thermal transition temperatures with higher enthalpies, a larger dipole moment, higher relative dielectric constant, and more linear conformation are exhibited by PB3TCN‐C66. Solar cells employing IT‐4F as the electron acceptor offer power conversion efficiencies (PCEs) of 11.2% and 2.3% for PB3TCN‐C66 and PB3T‐C66, respectively. Morphological characterizations reveal that the PB3TCN‐C66:IT‐4F blend exhibits better π–π paracrystallinity, a contracted domain size, and higher phase purity, consistent with its higher molecular interaction parameter, derived from thermodynamic calculations. Moreover, PB3TCN‐C66 offers a higher open‐circuit voltage and reduced energy loss than most state‐of‐the‐art wide‐bandgap polymers, without the need of additional electron‐withdrawing substituents. Two additional polymers derived from DCT also demonstrate promising performance with a higher PCE of 13.4% being achieved. Thus, DCT represents a versatile and promising building block for constructing high‐performance, low‐cost, conjugated polymers for application in PSCs.

Zhang, Bo↗
DOE OSTI2020

Direct Characterization of Atomically Dispersed Catalysts: Nitrogen-Coordinated Ni Sites in Carbon-Based Materials for CO 2 Electroreduction

Metal, nitrogen-doped carbon materials have attracted interest as heterogenous catalysts that contain MN x active sites that are analogous to molecular catalysts. Of particular interest is Ni,N-doped carbon, a catalyst that is active for the electrochemical reduction of CO 2 to CO. Critical to the understanding of these materials is proof of single atomic sites and characterization of the environment surrounding the metal atom; however, directly probing this coordination remains challenging. This challenge is addressed in this study by combining scanning transmission electron microscopy (STEM), single atom electron energy loss spectroscopy (EELS), and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Through STEM imaging, atomic dispersion of Ni in the carbon framework is confirmed and image analyses are utilized to give semiquantitative estimates of neighbor distance distributions and site densities of Ni atoms. Atomic resolution EELS demonstrates that N and Ni are colocated at the single Ni atom sites suggesting Ni–N coordination. ToF-SIMS reveals a distribution of NiN x C y - fragments that reflect the Ni–N bonding environments within Ni,N-doped carbon. The fragmentation from Ni,N-doped carbon is similar to Ni phthalocyanine, suggesting the existence of heterogenized, molecular-like NiN 4 active sites which motivates future studies that leverage insight from molecular catalysis design to develop next-generation heterogeneous catalysts.

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

Probing Photoelectrochemical Hydrogen and Oxygen Evolution at Individual Al:SrTiO 3 /Rh 2–y Cr y O 3 Photocatalyst Particles

Particle-based photocatalysts for overall water splitting convert solar energy into hydrogen fuel without the use of any photovoltaic devices. As such they have the potential to revolutionize renewable energy production on Earth. While proven efficiencies have reached 1.1%, further improvements of photocatalyst technology depend on a better understanding of energy loss mechanisms on the individual particle level. Here, we conduct the first in operando photoelectrochemical measurements on individual micrometer-sized Al-doped SrTiO 3 /Rh 2–y CryO 3 photocatalyst particles. We find that the photocatalyst particles behave mainly as water oxidation photoanodes reaching up to 0.5 mA cm −2 at 0.8 V versus RHE and a photovoltage of ∼1.00 V under 4.7 mW cm −2 ultraviolet illumination. This proves that charge separation in the unbiased Al:SrTiO 3 /Rh 2–y Cr y O 3 catalyst is driven by a junction at the n-semiconductor-liquid contact. While O 2 is detected symmetrically around photocatalyst particles, uneven H 2 evolution profiles reflect an irregular Rh 2–y Cr y O 3 cocatalyst distribution. Additionally, the H 2 evolution activity varies significantly between different photocatalyst particles. Furthermore, this suggests that performance gains are possible by better controlling catalyst composition on the microscale.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Origin of Electrochemical Activation Leading to Enhanced Cycling Stability of Li‐ and Mn‐Rich Cathodes

Electrochemical activation is a critical step for optimal functioning of Li- and Mn-rich (LMR) cathodes, yet the underlying mechanism for such activation remains elusive. Here, by using scanning/transmission electron microscopy (S/TEM) combined with the associated energy-dispersive x-ray spectroscopy (EDS) and electron energy-loss spectroscopy (EELS), we decipher the origin of the activation enhanced electrochemical properties. We reveal that activation induces the formation of a spinel-like phase within the C2/m domains of the LMR cathode, where the transition-metal ions partially occupy both the tetrahedral (8a) and octahedral (16c) sites of the $Fd\bar{3}m$ spinel lattice, distinguishing the spinel-like phase from the conventional high-voltage spinel. Systematic varying the cycling voltage reveals a critical activation voltage above which this spinel-like phase forms, while lower voltages preserve the layered bulk structure. As the spinel-like phase is a stable structure for electrochemical cycling, the present findings provide direct mechanistic insight into the voltage-dependent activation process and explain how the C2/m to spinel-like transformation upon activation contributes to the electrochemical performance of LMR cathodes, providing guidance for the rational design of Li-rich cathodes with enhanced cycling durability.

Li-rich and Mn-rich cathode↗
DOE OSTI2020

Catalytic Enhancement of Inductively Heated Fe 3 O 4 Nanoparticles by Removal of Surface Ligands

Abstract Heat management in catalysis is limited by each material's heat transfer efficiencies, resulting in energy losses despite current thermal engineering strategies. In contrast, induction heating of magnetic nanoparticles (NPs) generates heat at the surface of the catalyst where the reaction occurs, reducing waste heat via dissipation. However, the synthesis of magnetic NPs with optimal heat generation requires interfacial ligands, such as oleic acid, which act as heat sinks. Surface treatments using tetramethylammonium hydroxide (TMAOH) or pyridine are used to remove these ligands before applications in hydrophilic media. In this study, Fe 3 O 4 NPs are surface treated to study the effect of induction heating on the catalytic oxidation of 1‐octanol. Whereas TMAOH was unsuccessful in removing oleic acid, pyridine treatment resulted in a roughly 2.5‐fold increase in heat generation and product yield. Therefore, efficient surfactant removal has profound implications in induction heating catalysis by increasing the heat transfer and available surface sites.

Moura, Natalia S.↗
DOE OSTI2021

Elucidating the Active Site and the Role of Alkali Metals in Selective Hydrodeoxygenation of Phenols over Iron-Carbide-based Catalyst

In this study, iron-carbide-based catalysts have been explored in the selective hydrodeoxygenation (HDO) of phenol, aiming at elucidating the role of active site and alkali metal. Complementary characterization such as X-ray diffraction, X-ray photoelectron spectroscopy, high-resolution transmission electron microscopy, and scanning transmission electron microscopy coupled with electron energy loss spectroscopy, together with catalytic evaluations revealed a rapid structural reconstruction of iron carbide (Fe 3 C) catalysts, leading to a stable defective graphene-covered metallic Fe active phase (G@Fe) under reaction conditions. Further studies using different alkali metals (i.e., Na, K, and Cs) revealed that alkali metals showed negligible effect on the phase transformation of Fe 3 C. However, the reconstructed G@Fe doped with alkali metals inhibited the tautomerization, a facile reaction pathway to saturation of the aromatic ring, leading to enhanced selectivity to arene. The extent of inhibition of tautomerization or selectivity to arene was closely related to the degree of electron donation of alkali metal to Fe.

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

Wide-Gap Perovskite via Synergetic Surface Passivation and Its Application toward Efficient Stacked Tandem Photovoltaics

Superior bandgap tunability enables solution-processed halide perovskite a promising candidate for multi-junction photovoltaics (PVs). Particularly, optically coupling wide-gap perovskite by stacking with commercially available PVs such as silicon and CIGS (also known as 4-terminal tandem) simplifies the technology transfer process, and further advances the commercialization potential of perovskite technology. However, compared with matured PV materials and the phase-pure FAPbI 3 , wide-gap perovskite still suffers from huge voltage deficits. Here, the authors take advantage of the synergetic effect behind a sequential fluoride and organic ammonium salt surface passivation strategy to control non-radiative energy losses, and obtained a 17.7% efficiency in infrared-transparent wide-gap perovskite solar cells (21.1% for opaque device), and achieved efficiencies of over 25% when stacked with commercial Si and CIGS products with original PCEs of 18–20% under a 4-terminal working condition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Robust Spectral Anomaly Detection in EELS Spectral Images via 3D Convolutional Variational Autoencoders

Abstract A 3D Convolutional Variational Autoencoder (3D‐CVAE) is introduced for automated anomaly detection in electron energy‐loss spectroscopy spectrum imaging (EELS‐SI) data. This approach leverages the full 3D structure of EELS‐SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing cross‐entropy loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect‐free material. In exploring methods for anomaly detection, both the 3D‐CVAE approach and principal component analysis (PCA) are evaluated, testing their performance using FeL‐edge ΔEpeak shifts designed to simulate material defects. These results show that 3D‐CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between bulk and anomalous spectra, enabling reliable classification. Further analysis verifies that lower‐dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise‐dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS‐SI data, particularly valuable for analyzing complex material systems.

Chemistry↗
DOE OSTI2021

Supernova Muons: New Constraints on Z' Bosons, Axions and ALPs

New light particles produced in supernovae can lead to additional energy loss and a consequent deficit in neutrino production in conflict with the neutrinos observed from Supernova 1987A (SN1987A). Contrary to the majority of previous SN1987A studies, we examine the impact of Z' bosons, axions, and axion-like particles (ALPs) interacting with the muons produced in SN1987A. For the first time, we find constraints on generic Z' bosons coupled to muons, and apply our results to particle models including gauged $L_μ –L_τ$ number, U(1)$_{L_μ–L_τ}$, and gauged B – L number, U(1)$_{B–L}$. We constrain Z' bosons with masses up to about 250 – 500 MeV, and down to about 10 –9 in Z'-muon coupling. We also extend previous work on axion-muon couplings by examining the importance of loop-level interactions, as well as performing calculations over a wider range of axion masses. We constrain muon-coupled axions from arbitrarily low masses up to about 200 – 500 MeV, with bounds extending down to axion-muon couplings of approximately 10 –8 GeV –1 . We conclude that supernovae broadly provide a sensitive probe of new lightly-coupled particles interacting with muons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Prompt D 0 , D + , and D* + production in Pb–Pb collisions at $ \sqrt{s_{\mathrm{NN}}} $ = 5.02 TeV

The production of prompt D 0 , D + , and D* + mesons was measured at midrapidity (|y| < 0.5) in Pb–Pb collisions at the centre-of-mass energy per nucleon–nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector at the LHC. The D mesons were reconstructed via their hadronic decay channels and their production yields were measured in central (0–10%) and semicentral (30–50%) collisions. The measurement was performed up to a transverse momentum (p T ) of 36 or 50 GeV/c depending on the D meson species and the centrality interval. For the first time in Pb–Pb collisions at the LHC, the yield of D 0 mesons was measured down to p T = 0, which allowed a model-independent determination of the p T -integrated yield per unit of rapidity (dN/dy). A maximum suppression by a factor 5 and 2.5 was observed with the nuclear modification factor (R AA ) of prompt D mesons at p T = 6–8 GeV/c for the 0–10% and 30–50% centrality classes, respectively. The D-meson RAA is compared with that of charged pions, charged hadrons, and J/ψ mesons as well as with theoretical predictions. The analysis of the agreement between the measured R AA , elliptic (v 2 ) and triangular (v 3 ) flow, and the model predictions allowed us to constrain the charm spatial diffusion coefficient D s . Furthermore the comparison of R AA and v 2 with different implementations of the same models provides an important insight into the role of radiative energy loss as well as charm quark recombination in the hadronisation mechanisms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Prompt and non-prompt J/$ψ$ production at midrapidity in Pb–Pb collisions at $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

The transverse momentum (p T ) and centrality dependence of the nuclear modif cation factor R AA of prompt and non-prompt J/ψ, the latter originating from the weak decays of beauty hadrons, have been measured by the ALICE collaboration in Pb–Pb collisions at $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV. The measurements are carried out through the e + e - decay channel at midrapidity (|y| < 0.9) in the transverse momentum region 1.5 < p T < 10 GeV/c. Both prompt and non-prompt J/ψ measurements indicate a significant suppression for p T > 5 GeV/c, which becomes stronger with increasing collision centrality. The results are consistent with similar LHC measurements in the overlapping p T intervals, and cover the kinematic region down to p T = 1.5 GeV/c at midrapidity, not accessible by other LHC experiments. The suppression of prompt J/ψ in central and semicentral collisions exhibits a decreasing trend towards lower transverse momentum, described within uncertainties by models implementing J/ψ production from recombination of $c$ and $\overline{c}$ quarks produced independently in different partonic scatterings. At high transverse momentum, transport models including quarkonium dissociation are able to describe the suppression for prompt J/ψ. For non-prompt J/ψ, the suppression predicted by models including both collisional and radiative processes for the computation of the beauty-quark energy loss inside the quark-gluon plasma is consistent with measurements within uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Milli-magnetic monopole dark matter and the survival of galactic magnetic fields

A bstract Dark sectors with Abelian gauge symmetries can interact with ordinary matter via kinetic mixing. In such scenarios, magnetic monopoles of a broken dark U(1) will appear in our sector as confined milli-magnetically charged objects under ordinary electromagnetism. Halo ellipticity constraints are shown to significantly bound the strength of dark magnetic Coulomb monopole interactions. The bound magnetic monopole ground state, which in vacuum is stable and has no magnetic charge or moment, is shown to become quantum mechanically unstable in the presence of an external, ordinary magnetic field. If these states contribute sizably to the local dark matter density, they extract significant energy from the galactic magnetic field. We revise and extend this “Parker Bound” on galactic magnetic energy loss to milli-magnetic monopoles which leads to the strongest existing constraints on these states, satisfying our halo ellipticity bounds, over a wide range of magnetic monopole masses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Non-linear dynamics of jet quenching

We develop a comprehensive analytic framework for jet quenching in QCD media, based on a medium-induced parton cascade sourced by collinear virtual splittings. We show that the energy flow out of the jet cone, driven by turbulent gluon cascades, is governed by a non-linear rate equation that resums gluon splittings at arbitrary angles and is enhanced by the medium length, L. The solution of this equation sets the initial condition for a non-linear DGLAP-like evolution equation, which describes the collinear early vacuum cascade resolved by the medium at angles exceeding the medium resolution angle, θ c . For asymptotic jet energies, the medium-induced cascade displays an exponential behavior that generalizes the Poisson-like distribution of parton energy loss. This formulation enables the resummation of leading contributions in α s ln(1/R), and α s ln(R/θ c ), and powers of α s L. We briefly explore the limit of strong quenching, where analytic treatments are feasible, offering insights into the impact of parton cascades on jet quenching. These results provide guidance for future numerical simulations and analytical investigations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

First measurement of large area jet transverse momentum spectra in heavy-ion collisions

Jet production in lead-lead (PbPb) and proton-proton (pp) collisions at a nucleon-nucleon center-of-mass energy of 5.02 TeV is studied with the CMS detector at the LHC, using PbPb and pp data samples corresponding to integrated luminosities of 404 μb$^{−1}$ and 27.4 pb$^{−1}$, respectively. Jets with different areas are reconstructed using the anti-k$_{T}$ algorithm by varying the distance parameter R. The measurements are performed using jets with transverse momenta (p$_{T}$) greater than 200 GeV and in a pseudorapidity range of |η| < 2. To reveal the medium modification of the jet spectra in PbPb collisions, the properly normalized ratio of spectra from PbPb and pp data is used to extract jet nuclear modification factors as functions of the PbPb collision centrality, p$_{T}$ and, for the first time, as a function of R up to 1.0. For the most central collisions, a strong suppression is observed for high-p$_{T}$ jets reconstructed with all distance parameters, implying that a significant amount of jet energy is scattered to large angles. The dependence of jet suppression on R is expected to be sensitive to both the jet energy loss mechanism and the medium response, and so the data are compared to several modern event generators and analytic calculations. The models considered do not fully reproduce the data.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Measurement of quark- and gluon-like jet fractions using jet charge in PbPb and pp collisions at 5.02 TeV

The momentum-weighted sum of the electric charges of particles inside a jet, known as jet charge, is sensitive to the electric charge of the particle initiating the parton shower. This paper presents jet charge distributions in $ \sqrt{s_{\mathrm{NN}}} $ = 5.02 TeV lead-lead (PbPb) and proton-proton (pp) collisions recorded with the CMS detector at the LHC. These data correspond to integrated luminosities of 404 μb$^{−1}$ and 27.4 pb$^{−1}$ for PbPb and pp collisions, respectively. Leveraging the sensitivity of the jet charge to fundamental differences in the electric charges of quarks and gluons, the jet charge distributions from simulated events are used as templates to extract the quark- and gluon-like jet fractions from data. The modification of these jet fractions is examined by comparing pp and PbPb data as a function of the overlap of the colliding Pb nuclei (centrality). This measurement tests the color charge dependence of jet energy loss due to interactions with the quark-gluon plasma. No significant modification between different centrality classes and with respect to pp results is observed in the extracted quark- and gluon-like jet fractions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Drag force to all orders in gradients

We study the energy loss of a heavy quark slowly moving through an evolving strongly coupled plasma. We use the linearized fluid/gravity correspondence to describe small perturbations of the medium flow with general spacetime dependence. This all order linearized hydrodynamics results in a drag force exerted on a heavy quark even when it is at rest with the fluid element. We show how the general contribution to the drag force can be derived order by order in the medium velocity gradients and provide explicit results valid up to the third order. We then obtain an approximate semi-analytic result for the drag force to all orders in the gradient expansion but linearized in the medium velocity. Thus, the effects of a class of hydrodynamic gradients on the drag force are re-summed, giving further insight into the dissipative properties of strongly coupled plasmas. The all order result allows us to study the drag force in the non-hydrodynamic regime of linear medium perturbations that vary rapidly in space and time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗