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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Decoupled few-femtosecond phase transitions in vanadium dioxide

Abstract The nature of the insulator-to-metal phase transition in vanadium dioxide (VO 2 ) is one of the longest-standing problems in condensed-matter physics. Ultrafast spectroscopy has long promised to determine whether the transition is primarily driven by the electronic or structural degree of freedom, but measurements to date have been stymied by their sensitivity to only one of these components and/or their limited temporal resolution. Here we use ultra-broadband few-femtosecond pump-probe spectroscopy to resolve the electronic and structural phase transitions in VO 2 at their fundamental time scales. Our experiments show that the system transforms into a bad-metallic phase within 10 fs after photoexcitation, but requires another 100 fs to complete the transition, during which we observe electronic oscillations and a partial re-opening of the bandgap, signalling a transient semi-metallic state. Comparisons with tensor-network simulations and density-functional theory calculations show these features result from an unexpectedly fast structural transition, in which the vanadium dimers separate and untwist with two different timescales. Our results resolve the structural and electronic nature of the light-induced phase transition in VO 2 and establish ultra-broadband few-femtosecond spectroscopy as a powerful tool for studying quantum materials out of equilibrium.

Science & Technology - Other Topics↗
DOE OSTI2024

Testing α -attractor quintessential inflation against CMB and low-redshift data

Due to universality and attractor properties, α-attractor quintessential inflation establishes direct relations between inflationary observables such as the scalar tilt n s and the tensor-to-scalar ratio r, and late-time dark energy equation of state parameters w 0 and w a . In this work, we examine three different physically motivated regimes, considering complete freedom in the parameter α, models inspired by supergravity where α takes on values up to α = 7/3, and Starobinsky inflation (α = 1). We investigate the consistency and constraints imposed by Cosmic Microwave Background measurements from the Planck satellite, B-mode polarization data from the BICEP/Keck collaboration, and low-redshift observations. Additionally, we consider small-scale CMB measurements released by the Atacama Cosmology Telescope, which give results approaching the Harrison– Zel’dovich spectrum (n s ≈ 1). Here α-attractors lead to an improved fit over $\Lambda$CDM. For the large-scale CMB measurements, α ≳ 2 models can provide equally good fits as $\Lambda$CDM

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Proxy-Based Bayesian Inversion Of Poroelastic Simulations To Interpret Strain Tensor Data Measured During Well Testing

The long runtimes of 3D poroelastic numerical simulators makes it impractical to interpret deformation datasets using many inversion schemes. Recent advances in instrumentation have made it possible to measure the strain tensor during well testing, but the lack of robust inversion methods is limiting the ability to interpret these data. We have developed an inversion workflow that reduces the number of computations required to complete a Bayesian inversion using DREAMzs. The workflow trains a KNN model using output from the poroelastic simulator, and then uses the KNN model as a proxy for the simulator during inversion. The workflow also includes a strategy for ensuring the results from the proxy model converge to the results from the simulator, ensuring the accuracy of the final results. An idealized example configured to represent a well test in a deep aquifer is used to verify that the workflow correctly identifies parameters and characterizes noise. Field data measured using strainmeters during an injection test at an oil reservoir in Oklahoma are used to evaluate performance with a real dataset. The workflow identified 265 history matching solutions out of 1240 total simulation runs (21% acceptance ratio), and the results are used to characterize posterior parameter distribution and evaluate the prediction uncertainty. This approach makes it feasible to invert strain data measured during well testing and this has the potential to improve the characterization of aquifers and reservoirs.

Roudini, Soheil↗
DOE OSTI2022

Thermal conductivity and theory of inelastic scattering of phonons by collective fluctuations

We study the intrinsic scattering of phonons by a general quantum degree of freedom, i.e., a fluctuating “field” Q, which may have completely general correlations, restricted only by unitarity and translational invariance. From the induced scattering rates, generalizing the model studied in a companion paper [Mangeolle et al., Phys. Rev. X 12, 041031 (2022)], we obtain the consequences on the thermal conductivity tensor of the phonons. We confirm that, even within our generalized model, the off-diagonal scattering rates involve a minimum of three- to four-point correlation functions of the Q fields, and we discuss the “semiclassical” versus “quantum” nature of all contributions. We obtain general and explicit forms for these correlations which isolate the contributions to the Hall conductivity, and we provide a general discussion of the implications of symmetry and equilibrium; this elaborates on, and extends, the results of Mangeolle et al. [Phys. Rev. X 12, 041031 (2022)]. We also extend the discussion and evaluation of these two- (diagonal scattering) and four-point correlation functions, and hence the thermal transport, for the illustrative example of an ordered two-dimensional antiferromagnet, where the Q field is a composite of magnon operators arising from spin-lattice coupling, and confirm numerically that the results, while satisfying all the necessary symmetry restrictions, lead to nonvanishing scattering and Hall effects. In particular, we investigate, both analytically and numerically, the dependence of such intrinsic scattering on a crucial parameter—the magnon to phonon velocity ratio v. We in particular confirm that within some range of v of order 1 the skew-scattering mechanism leads to comparable thermal Hall conductivity for thermal currents within and normal to the plane of the antiferromagnetism, and we discover that the temperature scaling of the longitudinal conductivity displays a threshold effect and a nonuniversal, continuous variation of the scaling exponent with v.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

NEML2: A High Performance Library for Constitutive Modeling

NEML2, the New Engineering Material model Library, version 2, is an offshoot of NEML, an earlier material modeling code developed at Argonne National Laboratory. NEML2 extends the key philosophy of its predecessor, i.e., material models are flexible, modular, and can be built from smaller blocks. It also provides modern features that do not exist in the framework of its predecessor such as material model vectorization, automatic differentiation, device-portable just-in-time compilation, operator fusion, lazy tensor evaluation, etc. Moreover, NEML2 can seamlessly integrate with the popular machine learning package PyTorch to take advantage of modern and fast-growing machine learning techniques. In this fiscal year, the development of core library features and capabilities are complete. The purpose of this report is not to serve as a verbatim copy of the software API reference (which is available online at https://reverendbedford.github.io/neml2/). Instead, this report documents the motivation, implementation, design choices, and usage of each core capability as well as their applications in solving practical engineering problems. This report is compiled based on the NEML2 major release 2.0.0.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Power Flow Geometry and Approximation

Here, the power flow equations are important in numerous power systems problems of practical interest which consider alternating current power flow (ACPF) physics. Perhaps the most well studied being the alternating current optimal power flow problem (ACOPF), seeking to optimize the operation of an electric power system. Due to their non-linearity, problems which include the power flow equations are typically challenging, particularly in optimization. Interestingly, the set of solutions to the power flow equations forms a smooth manifold. As a result, differential geometry can be used to describe and analyze this set of equations. This approach has proven effective in several engineering applications (e.g., solving ACOPF and analyzing the solution space boundary). Central to the success of this approach is an understanding of the power flow manifold's geometry. In this work, we develop the geometric and topological properties of this manifold using concepts from differential geometry. After demonstrating the convenience of this manifold's representation as a function's graph, computational methods are emphasized: we develop retractions, error bounds for linear approximation, and formulas for evaluating the Riemannian metric (including associated objects such as geodesics and the curvature tensor). Scalar curvature and the second fundamental form play a new role in quantifying the quality of linear approximations, like the popular direct current approximation. All functions are implemented in Julia and available in an online repository. Proofs are included for completeness.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Using the Shallow Strain Tensor to Characterize Deep Geologic Reservoirs

Abstract Storing and recovering water, carbon, and heat from geologic reservoirs is central to managing resources in a changing climate. We tested the hypothesis that the strain tensor caused by injecting or producing fluids can be measured at shallow depths and interpreted to advance understanding of underlying deep aquifers or reservoirs. Geodetic‐grade strainmeters were deployed at 30 m depth overlying the Bartlesville Formation, a 500‐m‐deep sandstone near Tulsa, OK. The strainmeters are 220 m east of injection well 9A completed in a permeable lens at the base of the Bartlesville Formation. Water was injected into well 9A at approximately 1.0 L/s during four tests that ranged in duration from a few hours to a few weeks. The horizontal strain increased (tension) and the circumferential strain was a few times larger than the radial strain. The vertical strain decreased (compression) during injection. Strain rates were approximately 100 nε/day during the first few hours, but the rates decreased and were approximately 10 nε/day during most of the tests. Four independent methods of poroelastic simulation and inversion predict reservoir properties and geometries that are similar to each other and consistent with independent information about the reservoir. All strain interpretations predict that a boundary to the permeable lens occurs beneath the vicinity of the strainmeters, which is consistent with core data from the site. The boundary of the permeable lens is located by matching the vertical, radial and circumferential strains, which demonstrates the value of measuring the strain tensor.

Murdoch, Lawrence C.↗
DOE OSTI2021

Automated Generation of Integrated Digital and Spiking Neuromorphic Machine Learning Accelerators

The growing numbers of application areas for artificial intelligence (AI) methods have led to an explosion of domain-specific accelerators that could support every new machine learning (ML) algorithm advancement, clearly highlighting the need for a capability to quickly and automatically transition from algorithm definition to hardware implementation and explore design space along a variety of SWaP (size, weight and Power). The software defined architectures (SODA) synthesizer implements a compiler-based modular infrastructure for the end-to-end generation of machine learning accelerators from high-level frameworks to hardware description language. At the same time, neuromorphic computing, by mimicking how the brain operates, promises to perform artificial intelligence tasks at efficiencies orders of magnitude higher than the current conventional tensor-processing based accelerators, as demonstrated by a variety of specialized designs leveraging Spiking Neural Networks (SNNs). Nevertheless, the mapping of an artificial neural network (ANN) to solutions supporting SNNs is still a non-trivial and very device-specific task, and completely lack the possibility to design hybrid systems that integrate conventional and spiking neural models. In this paper we discuss the support for such an integrated generation leveraging the SODA Synthesizer framework and its modular structure. In particular, we present a new MLIR dialect (part of the SODA frontend) that allows expressing spiking neural network features (e.g., available resources, spiking sequences, analog signal reading, etc.) and illustrate how it enables mapping to Spiking Neurons and deployment to the related specialized hardware (which, in the digital domain, could be generated through the other existing layers of the SODA Synthesizer). We then discuss the opportunities for even deeper integration afforded by the hardware compilation infrastructure, providing a path towards the generation of complex heterogeneous artificial intelligence systems.

Curzel, Serena↗
DOE OSTI2024

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10 9 on a laptop to 10 12 determinants on a supercomputer

Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. Here, the objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 10 9 to 10 12 . Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance.

Complete-active space self-consistent field↗
DOE OSTI2024

The effects of thickness, polarization, and strain on vibrational modes of 2D Fe 3 GeTe 2

In this study, we investigated the effects of thickness, light polarization, and strain on the Raman spectra of two-dimensional (2D) Fe 3 GeTe 2 (FGT) crystals synthesized via chemical vapor transport. The crystals are thoroughly characterized using a combination of microscopic, diffraction, and spectroscopic techniques. Particularly, a systematic angle-resolved polarized Raman spectroscopy study reveals a clear polarization dependence of the Raman intensity in both parallel and crossed polarization directions, with the $A$$^{1}_{g}$ mode completely disappearing in the crossed polarization direction. The angle-dependent intensity of both the $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes in parallel polarization and the intensity of the $E$$^{2}_{2g}$ mode in the crossed polarization remain constant at all angles. These findings align with predictions from Raman tensor analysis, providing compelling evidence for the unambiguous assignment of the $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes to specific peaks observed in the Raman spectrum of FGT, resolving existing confusion in the literature regarding their assignment. Furthermore, we examine the effect of strain on the Raman spectrum of 2D FGT in-situ using a bending device. Our study, conducted on a monolayer to few-layer 2D FGT deposited onto polyethylene terephthalate and subjected to outward (inward), i.e., tensile (compressive) bending, demonstrates appreciable downshifting (upshifting) of the Raman peak position of both $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes. Furthermore, these findings are particularly significant given that strain engineering represents an effective approach to modulate the magnetic properties of FGT and other 2D magnetic materials.

2D materials↗
DOE OSTI2021

Structure and energetics of the elbows in the Au(111) herringbone reconstruction

We study the structure of the threading edge dislocations, or “elbows,” which are an essential component of the well-known herringbone reconstruction of the (111) surface of Au. Previous work had shown that these dislocations can be stabilized by long-range elastic relaxations into the bulk. However, the validity of the harmonic spring model that had been used to estimate the energies of the dislocations is uncertain. To enable a more refined model of the dislocation energetics, we have imaged the atomic structure of these dislocations using scanning tunneling microscopy. We find that the harmonic spring model does not adequately reproduce the observed structure. We are able to reproduce the structure, however, with a two-dimensional Frenkel-Kontorova (FK) model that uses a pairwise Morse potential to describe the interactions between the top layer Au atoms on a rigid substrate. The parameters of the potential were obtained by fitting the energy of uniaxially compressed phases, or “stripes”, computed with density functional theory, as a function of surface Au density. Within this model, the formation of the threading dislocations remains unfavorable. However, the large forces on the substrate atoms near the threading-dislocation cores, render the assumption of a completely rigid substrate questionable. Indeed, if the FK parameters are modified to account for the relaxation of just one more atomic layer, threading dislocations can, in principle, become favorable, even without bulk elastic relaxations. Additional evidence for a small elbow energy is that our computed change in the Au(111) surface stress tensor caused by the (√ 3 × 22) reconstruction is considerably smaller than previous estimates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin Decoherence in VOPc@graphene Nanoribbon Complexes

Carbon nanoribbons or nanographene qubit arrays can facilitate quantum-to-quantum transduction between light, charge, and spin, making them an excellent testbed for fundamental science in quantum coherent systems and for the construction of higher-level qubit circuits. Here, in this work, we study spin decoherence due to coupling with a surrounding nuclear spin bath of an electronic molecular spin of a vanadyl phthalocyanine (VOPc) molecule integrated onto an armchair-edged graphene nanoribbon (GNR). Density functional theory (DFT) is used to obtain ground-state atomic configurations. Decay of spin coherence in Hahn echo experiments is then simulated using the cluster correlation expansion method with a spin Hamiltonian involving hyperfine and electric field gradient tensors calculated from DFT. We find that the decoherence time T 2 is anisotropic with respect to magnetic field orientation and determined only by the hydrogen nuclear spins on both VOPc and GNR. Large electron spin echo envelope modulation (ESEEM) due to nitrogen and vanadium nuclear spins is present at specific field ranges and can be completely suppressed by tuning the magnetic field. The relation between these field ranges and the hyperfine interactions is analyzed. The effects of interactions with the nuclear quadrupole moments are also studied, validating the applicability and limitations of the spin Hamiltonian when they are disregarded.

Hamiltonians↗
DOE OSTI2024

Proton’s gluon GPDs at large skewness and gravitational form factors from near threshold heavy quarkonium photoproduction

We study the exclusive near threshold photoproduction of heavy quarkonium in the framework of the generalized parton distribution (GPD) factorization, taking the 𝐽/𝜓 production as an example. Because of the threshold kinematics, the Compton-like amplitudes are related to gluon GPDs at large skewness 𝜉, distinct from the common kinematics in asymptotic high energy where the skewness is typically small. We discuss the nature of large-𝜉 expansion of these amplitudes in terms of the moments of gluon GPDs in the large-𝜉 limit. Based on that, we propose several ways to extract the first few moments of the gluon GPDs from these amplitudes, with the leading ones corresponding to the gluonic gravitational or energy-momentum tensor form factors (GFFs). We apply these methods to analyze the recent near threshold 𝐽/𝜓 production measurements by the 𝐽/𝜓 007 experiment and GlueX Collaboration and find that the 𝜉 scaling of the measured differential cross sections is consistent with the asymptotic behavior. However, the current data are not accurate enough yet for a complete determination of the gluonic GFFs, and therefore we consider some prospects for better extractions in the future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A Robust Event Diagnostics Platform: Integrating Tensor Analytics and Machine Learning into Real-time Grid Monitoring

The objective of this project is to develop a robust event diagnostics (RED) platform by integrating state-of-the-art tensor analytics and machine learning into real-time grid monitoring. The proposed platform can effectively analyze and discover the information hiding within the provided PMU data for effective real-time grid monitoring. The proposed RED platform provides a set of robust diagnostics tools for grid operation and management, including 1) data quality assessment, 2) data completion, 3) event detection, and 4) robust event classification. All the functionalities of the RED platform can help the operator to make informed decisions and respond in a timely manner. The developed RED platform will serve as an innovative advisory tool to reliably identify key events and discover new insights about the events and grid characteristics in the PMU data, and contribute to the efficient, safe, reliable operation and design of the nation’s electric system.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Proving the 6d Cardy formula and matching global gravitational anomalies

A Cardy formula for 6d superconformal field theories (SCFTs) conjectured by Di Pietro and Komargodski in [1] governs the universal behavior of the supersymmetric partition function on S^1_\beta \times S^5 S β 1 × S 5 in the limit of small \beta β and fixed squashing of the S^5 S 5 . For a general 6d SCFT, we study its 5d effective action, which is dominated by the supersymmetric completions of perturbatively gauge-invariant Chern-Simons terms in the small \beta β limit. Explicitly evaluating these supersymmetric completions gives the precise squashing dependence in the Cardy formula. For SCFTs with a pure Higgs branch (also known as very Higgsable SCFTs), we determine the Chern-Simons levels by explicitly going onto the Higgs branch and integrating out the Kaluza-Klein modes of the 6d fields on S^1_\beta S β 1 . We then discuss tensor branch flows, where an apparent mismatch between the formula in [1] and the free field answer requires an additional contribution from BPS strings. This ``missing contribution’’ is further sharpened by the relation between the fractional part of the Chern-Simons levels and the (mixed) global gravitational anomalies of the 6d SCFT. We also comment on the Cardy formula for 4d \mathcal{N}=2 𝒩 = 2 SCFTs in relation to Higgs branch and Coulomb branch flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mechanical form factors and densities of nonrelativistic fermions

The hadron physics community has been actively debating the interpretation of so-called mechanical properties of hadrons. Nonrelativistic quantum-mechanical systems like the hydrogen atom have been appealed to in these debates as analogies. Since such appeals are likely to continue, it is important to have Galilei-covariant expressions for matrix elements of the energy-momentum tensor. In this work, I obtain Galilei-covariant breakdowns of such matrix elements into mechanical form factors, with a special focus on spin-half states. I additionally study the spatial densities associated with these form factors, using the pilot wave interpretation to guide their breakdown into contributions from internal structure and from quantum-mechanical effects such as wave packet dispersion. For completeness, I also obtain nonrelativistic Breit frame densities.

form factors↗
DOE OSTI2024

One- and two-dimensional higher-point conformal blocks as free-particle wavefunctions in $$ {\textrm{AdS}}_3^{\otimes m} $$

Abstract We establish that all of the one- and two-dimensional global conformal blocks are, up to some choice of prefactor, free-particle wavefunctions in tensor products of AdS 3 or limits thereof. Our first core observation is that the six-point comb-channel conformal blocks correspond to free-particle wavefunctions on an AdS 3 constructed directly in cross-ratio space. This construction generalizes to blocks for a special class of diagrams, which are determined as free-particle wavefunctions in tensor products of AdS 3 . Conformal blocks for all the remaining topologies are obtained as limits of the free wavefunctions mentioned above. Our results show directly that the integrable models associated with all one- and two-dimensional conformal blocks can be seen as limits of free theory, and manifest a relation between AdS and CFT kinematics that lies outside of the standard AdS/CFT dictionary. We complete the discussion by providing explicit Feynman-like rules that can be used to work out blocks for all topologies, as well as a Mathematica notebook that allows simple computation of Casimir equations and series expansions for blocks, by requiring just an OPE diagram as input.

Physics↗
DOE OSTI2025

Source Characterization at Low Yields from Physics Experiment One A

The detonation of a well-recorded coupled explosion at the well-characterized Nevada National Security Site, as part of Physics Experiment One, has provided us with an opportunity to compare and contrast methods and results of yield estimation and other event characterization methods. Yield estimates are made using several methods, including local/regional magnitudes, waveform envelopes, acoustic amplitudes, joint seismoacoustic yield, and moment tensors. We include in our analysis a discussion and comparison of applicability, calibrations, assumptions, and uncertainties involved in each. With the exception of magnitude-based methods, all the techniques were more or less successful in recovering the known yield. It is, however, useful to be cognizant of requirements and calibrations, such as station coverage, emplacement conditions, propagation characterization, and uncertainties, to apply the methods to other areas with less complete information. We demonstrate that we can be successful at monitoring low-yield explosions using a variety of methods assuming that the signal-to-noise ratio is adequate at recording stations, and that the material properties are taken into account. Depth estimates are also important, particularly if one allows the possibility of a surface explosion.

Pasyanos, Michael E. [Lawrence Livermore National ↗