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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unravelling the Role of Electron Acceptors for the Universal Enhancement of Charge Transport in Quinoid-Donor-Acceptor Polymers for High-Performance Transistors

The quinoid-donor-acceptor (Q-D-A) strategy has recently emerged as a promising approach for constructing high mobility semiconducting polymers. In order to fully explore the potential of this strategy in improving the charge transport and elucidating the structure-property-performance relationships in Q-D-A polymers, a series of new polymers with different electron acceptor units and backbone coplanarity have been synthesized and characterized. In this work, all of the resulting Q-D-A polymers exhibit much more planar backbone conformations in comparison to their donor-acceptor (D-A) counterparts. Moreover, organic field-effect transistors based on Q-D-A polymers exhibit excellent effective hole mobilities in a range of 0.44 to 3.35 cm 2 V –1 s –1 , most of which are orders of magnitude higher than those of their corresponding D-A polymers. Notably, the hole mobility of 3.35 cm 2 V –1 s –1 is among the highest for the quinoidal-aromatic polymers characterized by conventional spin-coating methods. Furthermore, the role of electron acceptors in Q-D-A polymers has been comprehensively investigated. Polymers with stronger acceptor units are more inclined to deliver edge-on lamellas, high film crystallinity, small effective hole masses, and decent operational stability. The detailed structure-property-device performance relationship will pave the way toward high performance semiconducting polymers using the potent Q-D-A strategy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

An electronic-structure-centered perspective is presented on permanent-magnet (PM) design, highlighting two key levers, that is, saturation magnetization (M s ), governed by 3d-band filling and exchange physics, and magnetocrystalline anisotropy energy (MAE), arising from spin-orbit coupling (SOC) on anisotropic orbital populations. Reviewing current practices, including DFT-based MAE/J ij extraction, atomistic-spin and micromagnetic modeling, and high-throughput machine learning (ML) pipelines, three bottlenecks limiting predictive discovery is identified that is i) electronic-structure accuracy for small MAE (sensitive to functional choice, Hubbard U, and many-body effects), ii) finite-temperature and kinetic realism (phonon/magnon renormalization, ordering kinetics), and iii) descriptor and multiscale decoupling (lack of SOC-weighted and orbital-resolved fingerprints). Deep dives into the electronic-structure of Nd─Fe─B and Fe─N show how these fingerprints govern magnetic performance, motivating DFT- and quantum-mechanics-based descriptors for discovery. Unbiased, structure-driven exploration, coupled with high-throughput simulations, ML, generative AI, and reasoning models, accelerates candidate identification and propagates insights across scales. Addressing supply-chain risks, on future needs of designing “critical-element-free” magnets with tailored microstructure and high energy products is emphasized. By integrating electronic fingerprints, AI reasoning, and multiscale modeling, a practical roadmap is provided for rare-earth-lean or rare-earth free, high-performance, sustainable PMs.

Singh, Prashant [Ames Laboratory, and Iowa State U↗
DOE OSTI2022

Porous Polymers as Universal Reversal Agents for Heparin Anticoagulants through an Inclusion–Sequestration Mechanism

Heparins are widely used anticoagulants for surgical procedures and extracorporeal therapies. However, all of them have bleeding risks. Protamine sulfate, the only clinically approved antidote for unfractionated heparin (UFH), has adverse effects. Moreover, protamine can only partially neutralize low-molecular-weight heparins (LMWHs) and is not effective for fondaparinux. In this report an inclusion–sequestration strategy for efficient neutralization of heparin anticoagulants by cationic porous supramolecular organic frameworks (SOFs) and porous organic polymers (POPs) is reported. Isothermal titration calorimetric and fluorescence experiments show strong binding affinities of these porous polymers toward heparins, whereas dynamic light scattering and zeta potential analysis confirm that the heparin sequences are adsorbed into the interior of the porous hosts. Activated partial thromboplastin time, anti-FXa, and thromboelastography assays indicate that their neutralization efficacies are higher than or as high as that of protamine for UFH and generally superior to protamine for LMWHs and fondaparinux, which is further confirmed by tail-transection model in mice and ex vivo aPTT or anti-FXa analysis in rats. Acute toxicity evaluations reveal that one of the SOFs displays outstanding biocompatibility. This work suggests that porous polymers can supply safe and rapid reversal of clinically used heparins, as protamine surrogates, providing an improved approach for their neutralization.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Universal Stripe Symmetry of Short-Range Charge Density Waves in Cuprate Superconductors

The omnipresence of charge density waves (CDWs) across almost all cuprate families underpins a common organizing principle. However, a longstanding debate of whether its spatial symmetry is stripe or checkerboard remains unresolved. While CDWs in lanthanum- and yttrium-based cuprates possess a stripe symmetry, distinguishing these two scenarios is challenging for the short-range CDW in bismuth-based cuprates. Here, high-resolution resonant inelastic x-ray scattering is employed to uncover the spatial symmetry of the CDW in Bi 2 Sr 2-x La x CuO 6 + δ . Across a wide range of doping and temperature, anisotropic CDW peaks with elliptical shapes are found in reciprocal space. Based on Fourier transform analysis of real-space models, the results are interpreted as evidence of unidirectional charge stripes, hosted by mutually 90°-rotated anisotropic domains. This work paves the way for a unified symmetry and microscopic description of CDW order in cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revealing the Electrophilic‐Attack Doping Mechanism for Efficient and Universal p‐Doping of Organic Semiconductors

Abstract Doping is of great importance to tailor the electrical properties of semiconductors. However, the present doping methodologies for organic semiconductors (OSCs) are either inefficient or can only apply to some OSCs conditionally, seriously limiting their general applications. Herein, a novel p‐doping mechanism is revealed by investigating the interactions between the dopant trityl tetrakis(pentafluorophenyl) borate (TrTPFB) and poly(3‐hexylthiophene) (P3HT). It is found that electrophilic attack of the trityl cations on thiophenes results in the formation of tritylated thiophenium ions, which subsequently induce electron transfer from neighboring P3HT chains to realize p‐doping. This unique p‐doping mechanism enables TrTPFB to p‐dope various OSCs including those with high ionization energy (IE ≈ 5.8 eV). Moreover, this doping mechanism endows TrTPFB with strong doping capability, leading to doping efficiency of over 80% in P3HT. The discovery and elucidation of this novel doping mechanism not only points out that strong electrophiles are a class of efficient p‐dopants for OSCs, but also provides new opportunities toward highly efficient doping of various OSCs.

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

Bulk‐Heterojunction Electrocatalysts in Confined Geometry Boosting Stable, Acid/Alkaline‐Universal Water Electrolysis

Abstract Alkaline water splitting electrocatalysts have been studied for decades; however, many difficulties remain for commercialization, such as sluggish hydrogen evolution reaction (HER) kinetics and poor catalytic stability. Herein, by mimicking the bulk‐heterojunction morphology of conventional organic solar cells, a uniform 10 nm scale nanocube is reported that consists of subnanometer‐scale heterointerfaces between transition metal phosphides and oxides, which serves as an alkaline water splitting electrocatalyst; showing great performance and stability toward HER and oxygen evolution reaction (OER). Interestingly, the nanocube electrocatalyst reveals acid/alkaline independency from the synergistic effect of electrochemical HER (cobalt phosphide) and thermochemical water dissociation (cobalt oxide). From the spray coating process, nanocube electrocatalyst spreads uniformly on large scale (≈6.6 × 5.6 cm 2 ) and is applied to alkaline water electrolyzers, stably delivering 600 mA cm −2 current for >100 h. The photovoltaic‐electrochemical (PV‐EC) system, including silicon PV cells, achieves 11.5% solar‐to‐hydrogen (STH) efficiency stably for >100 h.

Chemistry↗
DOE OSTI2022

Universally Accessible Structural Data on Macromolecular Conformation, Assembly, and Dynamics by Small Angle X-Ray Scattering for DNA Repair Insights.

Structures provide a critical breakthrough step for biological analyses, and small angle X-ray scattering (SAXS) is a powerful structural technique to study dynamic DNA repair proteins. As toxic and mutagenic repair intermediates need to be prevented from inadvertently harming the cell, DNA repair proteins often chaperone these intermediates through dynamic conformations, coordinated assemblies, and allosteric regulation. By measuring structural conformations in solution for both proteins, DNA, RNA, and their complexes, SAXS provides insight into initial DNA damage recognition, mechanisms for validation of their substrate, and pathway regulation. Here, we describe exemplary SAXS analyses of a DNA damage response protein spanning from what can be derived directly from the data to obtaining super resolution through the use of SAXS selection of atomic models. We outline strategies and tactics for practical SAXS data collection and analysis. Making these structural experiments in reach of any basic and clinical researchers who have protein, SAXS data can readily be collected at government-funded synchrotrons, typically at no cost for academic researchers. In addition to discussing how SAXS complements and enhances cryo-electron microscopy, X-ray crystallography, NMR, and computational modeling, we furthermore discuss taking advantage of recent advances in protein structure prediction in combination with SAXS analysis.

Chinnam, Naga Babu↗
DOE OSTI2026

Quark-universal U(1) breaking scalar at the LHC

If the quarks or leptons are charged under a new U(1) gauge symmetry, then besides a Z′ boson there must exist at least one new boson whose decay products include Standard Model particles. In the case of a minimal symmetry breaking sector, that new boson is a scalar ϕ that couples to the Z′ boson as well as to the new fermions required to cancel the U(1) gauge anomalies. The scalar may be produced at the Large Hadron Collider (LHC) in association with a Z′ boson, or through Z′ boson fusion, while its decays are typically into four jets or two photons. We analyze in detail the case where the Z′ boson is leptophobic, and all the quarks have the same charge under the new U(1). If ϕ mixes with the Standard Model Higgs boson, then the new scalar can also be produced via gluon fusion, and the discovery mode is likely to be a diphoton resonance.

Armbruster, Lorin [Mainz U., Inst. Phys.; U. Mainz↗
DOE OSTI2021

Test of lepton flavor universality and search for lepton flavor violation in B → Kℓℓ decays

We present measurements of the branching fractions for the decays B → Kμ + μ - and B → Ke + e - , and their ratio (R K ), using a data sample of 711 fb -1 that contains 772 × 10 6 B$\bar{B}$ events. The data were collected at the Υ(4S) resonance with the Belle detector at the KEKB asymmetric-energy e + e - collider. The ratio R K is measured in five bins of dilepton invariant-mass-squared (q 2 ): q 2 $\epsilon$ (0.1, 4.0), (4.00, 8.12), (1.0, 6.0), (10.2, 12.8) and (> 14.18) GeV 2 /c 4 , along with the whole q 2 region. The R K value for q 2 $\epsilon$ (1.0, 6.0) GeV 2 /c 4 is 1.03$^{+0.28}_{-0.24}$ ± 0.01. The first and second uncertainties listed are statistical and systematic, respectively. All results for RK are consistent with Standard Model predictions. We also measure CP-averaged isospin asymmetries in the same q 2 bins. The results are consistent with a null asymmetry, with the largest difference of 2.6 standard deviations occurring for the q 2 $\epsilon$ (1.0, 6.0) GeV 2 /c 4 bin in the mode with muon final states. The measured differential branching fractions, dB/dq 2 , are consistent with theoretical predictions for charged B decays, while the corresponding values are below the expectations for neutral B decays. We have also searched for lepton-flavor-violating B → Kμ ± e ∓ decays and set 90% confidence-level upper limits on the branching fraction in the range of 10 -8 for B + → K + μ ± e ∓ , and B 0 → K 0 μ ± e ∓ modes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Universality (beyond leading log) of soft radiative corrections to $\hat q$ in $p_\perp$ broadening and energy loss

It has been known for many years that soft radiation can give potentially large double-logarithm corrections to $p_\perp$ broadening of a high-energy particle traveling through QCD matter, but that this soft radiation correction can be absorbed into an effective value $\hat q_{eff}$ for the medium $p_\perp$-broadening parameter $\hat q$. Here ``soft'' means high energy compared to medium scales but soft compared to the original high-energy particle traveling through the medium. A similar situation arises in the case of soft corrections to hard splitting of a high-energy particle, such as hard g → gg, where double logarithms can also be absorbed using the same effective $\hat q_{eff}$. In this paper, I study whether the same holds true for potentially large, subleading, {\it single}-logarthim corrections. The correspondence is more indirect for single logarithms, but I show (in the large-$N_c$ limit) that single logarithms from soft radiation in the case of $p_\perp$ broadening also determine the single logarithms from soft radiative corrections to hard g → gg splitting. Along the way, there is an interesting variation of the original BDMPS-Z calculation of splitting rates in the q(hat) approximation. I also discuss how, for soft-radiative corrections to hard splitting processes, there are two different types of ''$\hat q_{eff}$'' that come into play, which differ by ''$i\pi$'' terms that multiply single logarithms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Universal asymptotics for high energy CFT data

Equilibrium finite temperature observables of a CFT can be described by a local effective action for background fields — a “thermal effective action”. This effective action determines the asymptotic density of states of a CFT as a detailed function of dimension and spin. We discuss subleading perturbative and nonperturbative corrections to the density, comparing with free and holographic examples. We furthermore show how to use the thermal effective action on more complicated geometries at special locations called “hot spots”. The hot spot idea makes a prediction for a CFT partition function on a higher-dimensional version of a genus-2 Riemann surface, in a particular high temperature limit. By decomposing the partition function into a novel higher-dimensional version of genus-2 conformal blocks (which we compute at large scaling dimension), we extract the asymptotic density of heavy-heavy-heavy OPE coefficients in a higher-dimensional CFT. We also compute asymptotics of thermal 1-point functions using the same techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Generalized parton distributions through universal moment parameterization: non-zero skewness case

We present the first global analysis of generalized parton distributions (GPDs) combing lattice quantum chromodynamics (QCD) calculations and experiment measurements including global parton distribution functions (PDFs), form factors (FFs) and deeply virtual Compton scattering (DVCS) measurements. Following the previous work where we parameterize GPDs in terms of their moments, we extend the framework to allow for the global analysis at non-zero skewness. Together with the constraints at zero skewness, we fit GPDs to global DVCS measurements from both the recent JLab and the earlier Hadron-Electron Ring Accelerator (HERA) experiments with two active quark flavors and leading order QCD evolution. With certain choices of empirical constraints, both sea and valence quark distributions are extracted with the combined inputs, and we present the quark distributions in the proton correspondingly. We also discuss how to extend the framework to accommodate more off-forward constraints beyond the small ξ expansion, especially the lattice calculated GPDs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The dark universe after reheating in string inflation

We study the production of dark matter and dark radiation after reheating in string inflation models where the Calabi-Yau has a fibred structure and the visible sector lives on D3 branes. We show how the interplay between different physical constraints from inflation, reheating, supersymmetry breaking and dark radiation, leads to distinct predictions for the nature of dark matter. In particular, in Fibre Inflation dark matter can only be primordial black holes or an open string QCD axion with an intermediate scale decay constant since WIMPs are always too heavy and ultralight closed string axions cannot behave as fuzzy dark matter due to strong isocurvature bounds. On the other hand, Kähler moduli inflation can allow for non-thermal WIMP dark matter at the TeV-scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Universality of the Microcanonical Entropy at Large Spin

We consider rigorous consequences of modular invariance for two-dimensional unitary non-rational CFTs with c > 1. Simple estimates for the torus partition function can lead to remarkably strong results. We show in particular that the spectral density of spin-J operators must grow like exp (π√$\frac{2}{3}$$(c - 1)$J})/√2J in any twist interval at or above (c - 1)/12, with a known twist-dependent prefactor. This proves that the large J spectrum becomes dense even without averaging over spins. For twists below (c - 1)/12 we establish that the growth must be strictly slower. Finally, we estimate how fast the maximal gap between two spin-J operators must go to zero as J becomes large.

Pal, Sridip [California Institute of Technology (C↗