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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Extending a 10‐node composite tetrahedral finite element for solid mechanics

Abstract We propose to extend the composite tetrahedral finite element first introduced by Thoutireddy et al. (2002) and recently reformulated by Ostien et al. (2016). We generalize the gradient operator and mass matrix to curved domains through analytical expressions weighted by subtetrahedra Jacobians. Optimal integration weights are constructed to increase the accuracy of Gaussian quadrature. We preserve the variational structure of the formulation through a new five‐field functional with additional, independent fields for the Jacobian and the pressure. This approach not only obviates volumetric locking but also yields symmetry. A deleterious soft mode, common to both the quadratic and composite tetrahedral element with constant pressure formulations is effectively stabilized through a novel convex energy penalty function. Numerous numerical examples spanning a patch test to the impact of a Taylor bar demonstrate the accuracy, robustness, and convergence of the extended composite tetrahedral element for application to structural metals.

Foulk III, James W.↗
DOE OSTI2025

Expanding on the double copy in null Fermi coordinates

We propose a Weyl classical double copy for a Fermi normal coordinate expansion around null geodesics. To leading order in this ‘Penrose expansion’, we recover a previously proposed double copy of the Penrose limit. For spacetimes with an exact double copy, this Penrose limit double copy is extended to all orders. For spacetimes without such a double copy, generic obstructions appear at second subleading order beyond the Penrose limit. We thus argue that for any spacetime, near any null geodesic there is a classical double copy structure at least up to first subleading order in the Penrose expansion. Lastly, we point out a difficulty in identifying an appropriate flat space to extend our results to the Kerr–Schild double copy, related to the generic incompatibility between Kerr–Schild and Penrose–Güven gauge.

Chawla, Samarth [Arizona State University, Tempe, ↗
DOE OSTI2026

SO(3)-invariant PCA with application to molecular data

Principal component analysis (PCA) is a fundamental technique for dimensionality reduction and denoising; however, its application to three-dimensional data with arbitrary orientations -- common in structural biology -- presents significant challenges. A naive approach requires augmenting the dataset with many rotated copies of each sample, incurring prohibitive computational costs. In this paper, we extend PCA to 3D volumetric datasets with unknown orientations by developing an efficient and principled framework for SO(3)-invariant PCA that implicitly accounts for all rotations without explicit data augmentation. By exploiting underlying algebraic structure, we demonstrate that the computation involves only the square root of the total number of covariance entries, resulting in a substantial reduction in complexity. We validate the method on real-world molecular datasets, demonstrating its effectiveness and opening up new possibilities for large-scale, high-dimensional reconstruction problems.

Fraiman, Michael [Tel Aviv Univ., Tel Aviv (Israel↗
DOE OSTI2024

Measurements of long-range two-particle correlation over a wide pseudorapidity range in p–Pb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

Correlations in azimuthal angle extending over a long range in pseudorapidity between particles, usually called the “ridge” phenomenon, were discovered in heavy-ion collisions, and later found in pp and p–Pb collisions. In large systems, they are thought to arise from the expansion (collective flow) of the produced particles. Extending these measurements over a wider range in pseudorapidity and final-state particle multiplicity is important to understand better the origin of these long-range correlations in small collision systems. In this Letter, measurements of the long-range correlations in p–Pb collisions at $\sqrt{^SNN}$ = 5.02 TeV are extended to a pseudorapidity gap of Δη ~ 8 between particles using the ALICE forward multiplicity detectors. After suppressing non-flow correlations, e.g., from jet and resonance decays, the ridge structure is observed to persist up to a very large gap of Δη ~ 8 for the first time in p–Pb collisions. This shows that the collective flow-like correlations extend over an extensive pseudorapidity range also in small collision systems such as p–Pb collisions. The pseudorapidity dependence of the second-order anisotropic flow coefficient, v 2 (η), is extracted from the long-range correlations. The v 2 (η) results are presented for a wide pseudorapidity range of –3.1 < η < 4.8 in various centrality classes in p–Pb collisions. To gain a comprehensive understanding of the source of anisotropic flow in small collision systems, the v 2 (η) measurements are compared with hydrodynamic and transport model calculations. The comparison suggests that the final-state interactions play a dominant role in developing the anisotropic flow in small collision systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Energy-resolved mass spectrometry as a tool for identification of lignin depolymerization products

Lignin is the largest source of bio-based aromatic compounds in nature, and its valorization is essential to the sustainability of lignocellulosic biorefining. Characterizing lignin-derived compounds remains challenging due to the heterogeneity of this biopolymer. Tandem mass spectrometry is a promising tool for lignin structural analytics, as fragmentation patterns of model compounds can be extrapolated to identify characteristic moieties in complex samples. This work extends previous resonance excitation type collision-induced dissociation (CID) methods that identified lignin oligomers containing β-Ο-4, β-5, and β-β bonds, to also identify characteristics of 5-5, β-1, and 4-Ο-5 dimers, enabled by quadrupole time-of-flight (QTOF) CID with energy-resolved mass spectrometry (ERMS). Overall, beam type ERMS offers in-depth structural information and could ultimately contribute to tools for high-throughput lignin dimer identification.

09 BIOMASS FUELS↗
DOE OSTI2026

Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics

In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca 2+ and Mg 2+ . We employ a rare-event enhanced sampling approach within first-principles molecular dynamics to explore regions of phase space spanning solvent-shared to contact ion pairs. Second-order Møller–Plesset perturbation theory (MP2) corrections are subsequently applied in an embedding framework (EMB) to refine the electronic structure of stationary states and associated reaction barriers along the free-energy profiles while retaining the extended solvent effects at the density functional theory (DFT) level. Ca 2+ –HCO 3 − was previously hypothesized to exist in a solvent-shared ion pair (SSHIP) by DFT studies with an endergonic contact ion pair (CIP) formation; however, our EMB-MP2 refinement of the DFT ion-pairing pathways reveals that Ca 2+ and HCO 3 − form a virtually barrier-free CIP in alkaline solutions, with even more energetic ease than the widely studied Ca–CO 3 ion pair. We find qualitative agreement between DFT and EMB-MP2 for Mg 2+ —unlike Ca 2+ , Mg 2+ refuses to shed its strong hydration shell, thereby preferring a SSHIP state with a significant activation barrier to crossover to the CIP forms—a trait reminiscent of ion pairing in Mg–CO 3 and closely related to the kinetic limitations underlying the famous subject of the dolomite problem. Our study highlights the importance of improved electronic structure descriptions of liquids, modeled as a condensed phase of matter lacking in long-range crystalline order. It also strongly suggests that Ca 2+ –HCO 3 − CIPs are likely precursors involved in prenucleation of CaCO 3 mineral formation in seawater.

Sharma, Vidushi [Princeton Plasma Physics Laborato↗
DOE OSTI2025

Commodity Thermoplastic Elastomer-Enabled Templated Synthesis of Large-Pore Ordered Mesoporous Materials

Fabrication of ordered mesoporous materials (OMMs) has predominantly relied on templating-based methods. However, these methods are constrained by several limitations, especially the limited pore sizes attainable with commercially available surfactants used as structure-directing agents. To unlock the full potential of the OMMs, it is essential to develop synthetic strategies that facilitate the production of large-pore OMMs using scalable processes and cost-effective precursors. This work demonstrates the use of thermoplastic elastomer (TPE)-derived carbon replicas for synthesizing ordered mesoporous silica (OMS) and metal oxides (OMMOs) via precursor infiltration and template removal. The nanostructural evolution of the resulting inorganic materials was systematically investigated. Specifically, using tetraethyl orthosilicate (TEOS) as a silica precursor, this method can produce an OMS with relatively large pores. To establish the generalizability of this process, the fabrication approach was extended to other commercially available TPEs with varied chemical compositions and molecular weights while consistently resulting in ordered structures. Additionally, this synthetic strategy can be successfully applied to the production of OMMOs, including tin and titanium oxide matrix chemistries, yielding pore sizes of 16.0 and 19.2 nm, respectively. By developing a general method and using low-cost precursors, this work presents a scalable approach for fabricating large-pore OMMs with tunable pore textures and matrix chemistries.

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

Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms

Quantum chemistry is a key application area for noisy-intermediate scale quantum (NISQ) devices, and therefore serves as an important benchmark for current and future quantum computer performance. Previous benchmarks in this field have focused on variational methods for computing ground and excited states of various molecules, including a benchmarking suite focused on the performance of computing ground states for alkali-hydrides under an array of error mitigation methods. State-of-the-art methods to reach chemical accuracy in hybrid quantum-classical electronic structure calculations of alkali hydride molecules on NISQ devices from IBM are outlined here. Here it is demonstrated how to extend the reach of variational eigensolvers with symmetry preserving Ansätze. Next, it is outlined how to use quantum imaginary time evolution and Lanczos as a complementary method to variational techniques, highlighting the advantages of each approach. Finally, a new error mitigation method is demonstrated which uses systematic error cancellation via hidden inverse gate constructions, improving the performance of typical variational algorithms. These results show that electronic structure calculations have advanced rapidly, to routine chemical accuracy for simple molecules, from their inception on quantum computers a few short years ago, and they point to further rapid progress to larger molecules as the power of NISQ devices grows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗
DOE OSTI2025

Micro Rain Radar Pro Data at the Argonne Testbed for Multiscale Observational Science obtained during the CROCUS Urban Integrated Field Laboratory

The Micro Rain Radar Pro (MRR-PRO) is a vertically pointing Ka-band Doppler radar designed to capture the fine-scale structure and evolution of precipitation. By recording the full Doppler spectrum at high temporal and spatial resolution, the MRR-PRO provides insight into both hydrometeor fall velocities and precipitation microphysics. From these spectra, key moments—reflectivity, mean Doppler velocity, spectral width, and rainfall rate—are derived and stored alongside the raw spectral data in CF/Radial 1.4-compliant files. Deployed at the Argonne Testbed for Multiscale Observational Studies (ATMOS) since November 2024, the MRR-PRO delivers vertical profiles at 70 m range resolution extending up to 4.5 km above ground level. These observations enable detailed analyses of precipitation type, intensity, and vertical structure, supporting process-level studies of cloud and precipitation dynamics in diverse weather regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

One-dimensional heterocyclic carbene–Au metal–organic frameworks bridging ultra-high vacuum models and scalable liquid-phase growth

The controlled design of molecule–metal interfaces is central to the development of functional nanomaterials for catalysis, sensing, and molecular electronics. Here we show that the adsorption of a Janus-type diimidazolium precursor on gold yields one-dimensional (1D) N-heterocyclic carbene (NHC)–Au–NHC metal organic frameworks (MOFs) featuring positively charged gold nodes. Using synchrotron X-ray photoemission spectroscopy (XPS), near edge X-ray adsorption fine structure (NEXAFS) spectroscopy and scanning tunnelling microscopy (STM), we demonstrate that thermal activation promotes counterion removal and drives the formation of extended 1D arrays, characterized by ∼1.0 nm Au–Au spacing and adatom densities up to 0.6 atom nm −2 (∼4% of surface atoms). Importantly, we translate this ultra-high vacuum (UHV) benchmark into a scalable solution-phase protocol in ethanol, enabling 1D-MOF growth under mild, base-free, open-air conditions. The resulting films retain structural and electronic signatures of UHV-grown systems, bridging model studies and practical synthesis. This approach establishes NHC–metal frameworks as accessible, tunable platforms for catalysis and materials design.

Gold adatoms↗
DOE OSTI2021

Decoupling the metal insulator transition and crystal field effects of VO 2

VO 2 is a highly correlated electron system which has a metal-to-insulator transition (MIT) with a dramatic change of conductivity accompanied by a first-order structural phase transition (SPT) near room temperature. The origin of the MIT is still controversial and there is ongoing debate over whether an SPT induces the MIT and whether the T c can be engineered using artificial parameters. We examined the electrical and local structural properties of Cr- and Co-ion implanted VO 2 (Cr-VO 2 and Co-VO 2 ) films using temperature-dependent resistance and X-ray absorption fine structure (XAFS) measurements at the V K edge. The temperature-dependent electrical resistance measurements of both Cr-VO 2 and Co-VO 2 films showed sharp MIT features. The T c values of the Cr-VO 2 and Co-VO 2 films first decreased and then increased relative to that of pristine VO 2 as the ion flux was increased. The pre-edge peak of the V K edge from the Cr-VO 2 films with a Cr ion flux ≥ 10 13 ions/cm 2 showed no temperature-dependent behavior, implying no changes in the local density of states of V 3d t 2g and e g orbitals during MIT. Extended XAFS (EXAFS) revealed that implanted Cr and Co ions and their tracks caused a substantial amount of structural disorder and distortion at both vanadium and oxygen sites. The resistance and XAFS measurements revealed that VO 2 experiences a sharp MIT when the distance of V–V pairs undergoes an SPT without any transitions in either the VO 6 octahedrons or the V 3d t 2g and eg states. This indicates that the MIT of VO 2 occurs with no changes of the crystal fields.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modulation of North Atlantic Polar Low Activity and Associated Flow Patterns by Sudden Stratospheric Warmings

Abstract Polar lows (PLs) are intense maritime mesoscale cyclones that can pose hazards to coastal communities and marine operation in the Arctic. This study examines the impacts of sudden stratospheric warmings (SSWs) on PL activity in the subarctic North Atlantic. The 20 days following SSWs are characterized by tropospheric circulation anomalies resembling the negative phase of the North Atlantic Oscillation. PL activity decreases significantly over the Labrador Sea, which can be attributed to the infrequent occurrence of low static stability and strong environmental baroclinicity, as well as reduced surface turbulent heat fluxes. These results suggest that a skillful prediction of SSWs can improve the extended-range forecast of PL activity over the Labrador Sea. For the Nordic seas, the results imply that the spatial structure of an SSW event is important for the PL modulation through different tropospheric circulation patterns. Situations with increased PL frequency in the Nordic seas are characterized by SSWs centered close to northern Greenland occurring over a smaller area, and a tropospheric response featuring enhanced cold-air outbreaks over the Norwegian Sea. Conversely, PL activity is suppressed over the Nordic seas when the SSW favors the formation of a tropospheric anticyclone above Greenland and Scandinavia. Significance Statement This study investigates the relationships between polar lows (PLs) and sudden stratospheric warmings (SSWs) over the subarctic North Atlantic. A better understanding of the effect of SSWs on PL development has the potential to improve extended-range forecasts of PLs. It is shown that SSWs are responsible for the significantly suppressed regional PL activity over the Labrador Sea, suggesting that SSWs can serve as a predictor for the extended-range forecast of PLs over this region. Following SSW events, the thermodynamic state of atmosphere becomes more stable over the Labrador Sea and hinders the convective development of PLs. For the northern Nordic seas, the impacts of SSWs on PL activity are sensitive to the spatial structure of stratospheric warming.

Chang, Chuan-Chieh↗
DOE OSTI2023

Wet compaction to a blue nugget: a critical phase in galaxy evolution

ABSTRACT We utilize high-resolution cosmological simulations to reveal that high-redshift galaxies tend to undergo a robust ‘wet compaction’ event when near a ‘golden’ stellar mass of $\sim \!\!10^{10}\, \rm M_\odot$ . This is a gaseous shrinkage to a compact star-forming phase, a ‘blue nugget’ (BN), followed by central quenching of star formation to a compact passive stellar bulge, a ‘red nugget’ (RN), and a buildup of an extended gaseous disc and ring. Such nuggets are observed at cosmic noon and seed today’s early-type galaxies. The compaction is triggered by a drastic loss of angular momentum due to, e.g. wet mergers, counter-rotating cold streams, or violent disc instability. The BN phase marks drastic transitions in the galaxy structural, compositional, and kinematic properties. The transitions are from star forming to quenched inside-out, from diffuse to compact with an extended disc or ring and a stellar envelope, from dark matter to baryon central dominance, from prolate to oblate stellar shape, from pressure to rotation support, from low to high metallicity, and from supernova to AGN feedback. The central black hole growth, first suppressed by supernova feedback when below the golden mass, is boosted by the compaction, and the black hole keeps growing once the halo is massive enough to lock in the supernova ejecta.

Lapiner, Sharon (ORCID:0009000409733232)↗
DOE OSTI2020

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correlations between Dirac quasiparticles. In this study we investigate the electronic structure of ZrSiSe, by combining time- and angle-resolved photoelectron spectroscopy with ab initio density functional theory (DFT) complemented by an extended Hubbard model ( DFT + U + V ) and by time-dependent DFT + U + V . We show that electronic correlations are reduced on an ultrashort timescale by optical excitation of high-energy electrons-hole pairs, which transiently screen the Coulomb interaction. Our findings demonstrate an all-optical method for engineering the band structure of a quantum material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Electrolyte Design for Fast‐Charging Lithium‐Based Batteries

Fast charging is essential for the widespread adoption of lithium (Li)-ion batteries, but it is fundamentally limited by sluggish interfacial kinetics, Li plating, and electrolyte instability at high current densities. Over the past decade, electrolyte engineering has emerged as a key strategy to address these challenges. This review summarizes the development of fast-charging electrolytes over the past ten years and outlines a design framework. Electrolyte formulations are first deconstructed into their main components—solvents, salts, and functional additives—and representative strategies for tuning solvation structure and interphase chemistry are discussed to suppress Li plating and improve interfacial kinetics. The discussion then extends to advanced electrolyte systems, particularly localized high-concentration electrolytes (LHCEs), and their compatibility with different anode chemistries. Advanced characterization techniques are also summarized and categorized based on destructiveness, spatial and temporal resolution, quantitative analysis, and the chemical species or processes probed across multiple length scales. Recent progress in AI-enabled electrolyte discovery and battery management system (BMS) strategies for optimized fast-charging protocols is further highlighted. Finally, perspectives are presented on translating electrolyte innovations from academic research to practical applications, with emphasis on cell format, realistic operating conditions, and manufacturability.

25 ENERGY STORAGE↗
DOE OSTI2022

A Pockels cell enabled heterodyne phase contrast imaging diagnostic for detection of ion cyclotron emission

This work describes a novel optical heterodyne detection scheme that significantly extends the frequency response of the phase contrast imaging method to detect electron density fluctuations in tens of megahertz frequency range. The system employs a variable frequency electro-optic modulator to allow operation at any frequency in the range 10–40 MHz without the need to realign the system. The frequency coverage of the system makes it suitable to measure the radial structure of the electron density component of ion cyclotron emission on devices having confining magnetic field of a few tesla, thus extending the purely temporal measurements provided so far by magnetic probes.

47 OTHER INSTRUMENTATION↗