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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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783 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Search for resonant leptoquark production via lepton-jet signatures in pp collisions at $\sqrt{s}=13$ TeV and $\sqrt{s}=13.6$ TeV with the ATLAS detector

This paper presents a search for physics beyond the Standard Model targeting a heavy resonance visible in the invariant mass of the lepton-jet system. The analysis focuses on final states with a high-energy lepton and jet, and is optimised for the resonant production of leptoquarks — a novel production mode mediated by the lepton content of the proton originating from quantum fluctuations. Four distinct and orthogonal final states are considered: e+light jet, μ+light jet, e+b-jet, and μ+b-jet, constituting the first search at the Large Hadron Collider for resonantly produced leptoquarks with couplings to electrons and muons. Events with an additional same-flavour lepton, as expected from higher-order diagrams in the signal process, are also included in each channel. The search uses proton-proton collision data from the full Run 2, corresponding to an integrated luminosity of 140 fb −1 at a centre-of-mass energy of $\sqrt{s}=13$ TeV, and from a part of Run 3 (2022–2023), corresponding to 55 fb −1 at $\sqrt{s}=13.6$ TeV. No significant excess over Standard Model predictions is observed. The results are interpreted as exclusion limits on scalar leptoquark ($\tilde{S}$ 1 ) production, substantially improving upon previous ATLAS constraints from leptoquark pair production for large coupling values. The excluded $\tilde{S}$ 1 $\tilde{S}$ 1 mass ranges depend on the coupling strength, reaching up to 3.4 TeV for quark-lepton couplings y de = 1.0, and up to 4.3 TeV, 3.1 TeV, and 2.8 TeV for y sμ , y be , and y bμ couplings set to 3.5, respectively.

Hadron-Hadron Scattering↗
DOE OSTI2026

Nanophotonic waveguide chip-to-world beam scanning

A seamless chip-to-world photonic interface enables broad advancements in optical ranging, display, communication, computation and quantum information science. The ideal solution enables two-dimensional scanning of a diffraction-limited beam from anywhere on a photonic integrated circuit to a large number of resolvable spots. Current beam-scanning technologies are limited by a fundamental trade-off: photonic-integrated-circuits with diffractive optics offer scalability but have poor mode quality, whereas inertially limited micromechanical scanners provide high-quality beams but lack scalable integration. Here we report a photonic ski-jump—a nanoscale waveguide monolithically integrated on a piezoelectric cantilever—to overcome these limitations. It passively curls ~90° out-of-plane within a less-than-0.1 mm 2 footprint, emits a submicrometre, broadband diffraction-limited beam, and exhibits kilohertz-rate mechanical resonances with quality factors of over 10,000. Fabricated in a volume complementary metal–oxide–semiconductor (CMOS) foundry, our device enables scalable two-dimensional beam scanning. Driven on-resonance at CMOS-level voltages, it achieves a footprint-adjusted spot rate of 68.6 mega spots s –1 mm–², exceeding state-of-the-art micro-electro-mechanical systems mirrors by more than 50-fold, which is sufficient for one million pixels at 100 Hz from an approximately 1.5 mm diameter footprint. We demonstrate full-colour image and video projection, and single-photon initialization and readout from silicon vacancy centres in diamond. Finally, by demonstrating uniformity across a 64 ski-jump array, we establish a pathway to achieving greater than one gigaspot resolution at kilohertz rates within a sub-5-cm-diameter footprint, creating a seamless optical pipeline between integrated photonic processors and the free-space world.

Displays↗
DOE OSTI2025

Measurements of W + W − production cross-sections in pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

Measurements of W + W − → e ± νμ ∓ ν production cross-sections are presented, providing a test of the predictions of perturbative quantum chromodynamics and the electroweak theory. The measurements are based on data from pp collisions at $\sqrt{s}$ = 13 TeV recorded by the ATLAS detector at the Large Hadron Collider in 2015–2018, corresponding to an integrated luminosity of 140 fb −1 . The number of events due to top-quark pair production, the largest background, is reduced by rejecting events containing jets with b-hadron decays. An improved methodology for estimating the remaining top-quark background enables a precise measurement of W + W − cross-sections with no additional requirements on jets. The fiducial W + W − cross-section is determined in a maximum-likelihood fit with an uncertainty of 3.1%. The measurement is extrapolated to the full phase space, resulting in a total W + W − cross-section of 127 ± 4 pb. Differential cross-sections are measured as a function of twelve observables that comprehensively describe the kinematics of W + W − events. The measurements are compared with state-of-the-art theory calculations and excellent agreement with predictions is observed. A charge asymmetry in the lepton rapidity is observed as a function of the dilepton invariant mass, in agreement with the Standard Model expectation. A CP-odd observable is measured to be consistent with no CP violation. Limits on Standard Model effective field theory Wilson coefficients in the Warsaw basis are obtained from the differential cross-sections.

Accelerator Physics↗
DOE OSTI2026

MnRhBi3: A Cleavable Antiferromagnetic Metal

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (Chem. Mater. 2024, 36, 11306-11316). The calculations characterize MnRhBi3, an orthorhombic (Cmmm) van der Waals-layered intermetallic compound that cleaves easily between neighboring Bi layers. The dataset is organized into three calculation types: (i) Bulk: Structural relaxations of the periodic MnRhBi3 crystal in antiferromagnetic (AFM) and ferromagnetic (FM) configurations, using the vdW-DF-optB86b functional. These provide the equilibrium lattice constants, magnetic energy differences (AFM is 0.5 meV/f.u. lower than FM), and magnetic moments (4.4 µB/Mn, 0.17 µB/Rh, 0.18 µB/Bi) reported in Table 1 of the main text. (ii) Slab: Same magnetic configurations computed with an 18 Ang vacuum layer introduced between Bi layers, used to calculate the cleavage energy Ec = 0.56 J/m2 (AFM) and 0.57 J/m2 (FM), establishing MnRhBi3 as a van der Waals-layered material comparable to graphite, MoS2, and CrI3. (iii) ELF: Single-point calculation on the relaxed bulk AFM geometry with LELF=.TRUE., producing the ELFCAR file used to generate electron localization function isosurfaces and contour maps (Fig. 2, main text) showing Bi lone pairs directed into the van der Waals gaps. All folders contain CONTCAR, INCAR, KPOINTS, OUTCAR, and POSCAR. The ELF/ folder additionally contains ELFCAR. Calculations were performed using VASP 6.3.2 with PBE + vdW-DF-optB86b, PAW potentials, and an energy cutoff of 800 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Shakeup and shakeoff spectra in the electron capture decay of atomic 7 Be

The most stringent laboratory-based experimental limits on the existence of submegaelectronvolt sterile neutrinos are currently set by decay spectroscopy of radioactive 7 Be embedded into superconducting sensors. The systematic uncertainties are dominated by the modeling of the electron shakeup and shakeoff spectra that are not based on state-of-the-art atomic theory and do not include electron correlations or relativistic effects. We have used the multiconfiguration Dirac-Fock formalism to obtain correlated wave functions ab initio and compute all single and double shake processes in the electron capture decay of atomic 7 Be . The simulations can explain some but not all of the observed spectral features, likely because the wave functions are modified by the Ta sensor material that the 7 Be is embedded into. The new models also show that the 𝐿/𝐾 electron capture ratio of 7 Be in Ta has previously been slightly underestimated revising the previous value of 0.070(7) to a new value of 0.0756(20).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Traceable random numbers from a non-local quantum advantage

The unpredictability of random numbers is fundamental to both digital security and applications that fairly distribute resources. However, existing random number generators have limitations—the generation processes cannot be fully traced, audited and certified to be unpredictable. The algorithmic steps used in pseudorandom number generators are auditable, but they cannot guarantee that their outputs were a priori unpredictable given knowledge of the initial seed. Device-independent quantum random number generators can ensure that the source of randomness was unknown beforehand, but the steps used to extract the randomness are vulnerable to tampering. Here we demonstrate a fully traceable random number generation protocol based on device-independent techniques. Our protocol extracts randomness from unpredictable non-local quantum correlations, and uses distributed intertwined hash chains to cryptographically trace and verify the extraction process. This protocol forms the basis for a public traceable and certifiable quantum randomness beacon that we have launched. Over the first 40 days of operation, we completed the protocol 7,434 out of 7,454 attempts—a success rate of 99.7%. Each time the protocol succeeded, the beacon emitted a pulse of 512 bits of traceable randomness. The bits are certified to be uniform with error multiplied by actual success probability bounded by 2−64. Further, the generation of certifiable and traceable randomness represents a public service that operates with an entanglement-derived advantage over comparable classical approaches.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Artificial intelligence for advanced functional materials: exploring current and future directions

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicine, composites, nanoelectronics or quantum technologies. It gives a current view of experts in the field, insisting on challenges and opportunities provided by the development of large materials databases, novel schemes for implementing AI into materials production and characterization as well as progress in the quest of simulating physical and chemical properties of realistic atomic models reaching the trillion atoms scale and with near ab initio accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Roadmap for warm dense matter physics

This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter (WDM) physics. Originating from strongly coupled plasma physics, high pressure physics and high energy density science, the WDM physics community has recently taken a giant leap forward. This is due to spectacular developments in laser technology, diagnostic capabilities, and computer simulation techniques. Only in the last decade has it become possible to perform accurate enough simulations & experiments to truly verify theoretical results as well as to reliably design experiments based on predictions. Consequently, this roadmap discusses recent developments of and contemporary challenges for theoretical methods and experimental techniques needed to describe, create and diagnose WDM. A large part of this roadmap is dedicated to specific WDM systems and applications in astrophysics, inertial confinement fusion and novel material synthesis.

dense astrophysical objects↗