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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Deep Learning with Physics Priors as Generalized Regularizers

In various scientific and engineering applications, there is typically an approximate model of the underlying complex system, even though it contains both aleatoric and epistemic uncertainties. In this paper, we present a principled method to incorporate these approximate models as physics priors in modeling, to prevent overfitting and enhancing the generalization capabilities of the trained models. Utilizing the structural risk minimization (SRM) inductive principle pioneered by Vapnik, this approach structures the physics priors into generalized regularizers. The experimental results demonstrate that our method achieves up to two orders of magnitude of improvement in testing accuracy.

Liu, Frank↗
DOE OSTI2021

Nucleon helicity generalized parton distribution at physical pion mass from lattice QCD

The generalized parton distributions (GPDs) offer a window on three-dimensional imaging of the nucleon, providing understanding of how the fundamental properties of the nucleon, such as its mass and spin, arise from the underlying quark and gluon degrees of freedom. In this work, we present the first lattice calculation of the nucleon isovector helicity GPD at physical pion mass, using an a≈0.09 fm lattice ensemble with 2+1+1 flavors of highly improved staggered quarks generated by MILC Collaboration. We perform the GPD calculation in Breit frame using averaged nucleon boost momentum P z ≈2.2 GeV with nonzero momentum transfers in [0.2,1.0] GeV 2 . Nonperturbative renormalization in RI/MOM scheme is used to obtain the quasi-distribution before matching to the lightcone GPDs. The three-dimensional distribution $\tilde{H}$(x, Q 2 ) is presented, along with the three-dimensional nucleon tomography and impact-parameter-dependent distribution for selected Bjorken x at μ=3 GeV in $\overline{MS}$ scheme.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

Operando-computational frameworks that integrate descriptors for catalyst stability within catalyst screening paradigms enable predictions of rates and selectivity on chemically faithful representations of nanoparticles under reaction conditions. These catalyst stability descriptors can be efficiently predicted by density functional theory (DFT)-based models. The alloy stability model, for example, predicts the stability of metal atoms in nanoparticles with site-by-site resolution. In this work, we use physical insights to present accelerated approaches of parameterizing this recently introduced alloy-stability model. These accelerated approaches meld quadratic functions for the energy of metal atoms in terms of the coordination number with linear correlations between model parameters and the cohesive energies of bulk metals. By interpolating across both the coordination number and chemical space, these accelerated approaches shrink the training set size for 12 fcc p- and d-block metals from 204 to as few as 24 DFT calculated total energies without sacrificing the accuracy of our model. We validate the accelerated approaches by predicting adsorption energies of metal atoms on extended surfaces and 147 atom cuboctahedral nanoparticles with mean absolute errors of 0.10 eV and 0.24 eV, respectively. This efficiency boost will enable a rapid and exhaustive exploration of the vast material space of transition metal alloys for catalytic applications.

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

Criticality of Two-Dimensional Disordered Dirac Fermions in the Unitary Class and Universality of the Integer Quantum Hall Transition

Two-dimensional (2D) Dirac fermions are a central paradigm of modern condensed matter physics, describing low-energy excitations in graphene, in certain classes of superconductors, and on surfaces of 3D topological insulators. At zero energy E=0, Dirac fermions with mass m are band insulators, with the Chern number jumping by unity at m=0. This observation lead Ludwig et al. [Phys. Rev. B 50, 7526 (1994)PRBMDO0163-182910.1103/PhysRevB.50.7526] to conjecture that the transition in 2D disordered Dirac fermions (DDF) and the integer quantum Hall transition (IQHT) are controlled by the same fixed point and possess the same universal critical properties. Given the far-reaching implications for the emerging field of the quantum anomalous Hall effect, modern condensed matter physics, and our general understanding of disordered critical points, it is surprising that this conjecture has never been tested numerically. In this work, we report the results of extensive numerics on the phase diagram and criticality of 2D DDF in the unitary class. We find a critical line at m=0, with an energy-dependent localization length exponent. At large energies, our results for the DDF are consistent with state-of-the-art numerical results ν IQH =2.56-2.62 from models of the IQHT. At E=0, however, we obtain ν 0 =2.30-2.36 incompatible with ν IQH . This result challenges conjectured relations between different models of the IQHT, and several interpretations are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

General Approach to Physics Limits of Ultimate Colliders

The future of the particle physics is critically dependent on feasibility of future energy frontier colliders. The concept of the feasibility is complex and includes at least three factors: feasibility of energy, feasibility of luminosity, and feasibility of cost and construction time. Here we discuss major beam physics limits of ultimate accelerators, take a look into ultimate energy reach of possible future colliders. We also foresee a looming paradigm change for the HEP research as the thrust for higher energies by necessity will mean lower luminosity.

Shiltsev, Vladimir D.↗
DOE OSTI2020

A General Rap on Physical Transport [Slides]

We discuss the wide range of competing physical transport mechanisms that include both convective transport, and atomic/molecular transport.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Request for Information: Access to Quantum Systems

Quantum science and technology is a focal point of research at Lawrence Livermore National Laboratory (LLNL). Quantum-coherent devices offer the potential for unprecedented precision in sensing and the ability to directly simulate complex quantum phenomena that have no known efficient classical algorithms. Thus, development and implementation of quantum technologies is expected to have a significant impact on our ability to address some of the most complex national security problems. LLNL maintains projects involving a broad spectrum of Quantum Information Science (QIS) research activities including investigating sources of decoherence, the 3DQ microscope, studies into quantum interconnects, 3-D printed ion traps, fusion energy and nuclear physics simulations, modeling for data-starved environments, and quantum sensing, including accelerometry and timing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Searching for ultra-light bosons and constraining black hole spin distributions with stellar tidal disruption events

Stars that pass close to the supermassive black holes located in the center of galaxies can be disrupted by tidal forces, leading to flares that are observed as bright transient events in sky surveys. The rate for these events to occur depends on the black hole spins, which in turn can be affected by ultra-light bosons due to superradiance. We perform a detailed analysis of these effects and show that searches for stellar tidal disruptions have the potential to uncover the existence of ultra-light bosons. In particular, we find that upcoming stellar tidal disruption rate measurements by the Vera Rubin Observatory’s Legacy Survey of Space and Time can be used to either discover or rule out bosons with masses ranging from 10 –20 to 10 –18 eV. Our analysis also indicates that these measurements may be used to constrain a variety of supermassive black hole spin distributions and determine if close-to maximal spins are preferred.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Proteome-scale Structure Prediction Data - Pseudodesulfovibrio mercurii

The number of proteins predicted for Pseudodesulfovibrio mercurii is 3,446, each of which have five predicted structures from an AlphaFold run, as well as structural alignment results using the TMscore-based structural alignment method within the APoc program. Specifically, AlphaFold outputs the atoms and coordinates of the protein model in human-readable PDB files and quantitative prediction metrics in Python PICKLE files. The 5 models have been ranked based on the predicted TM-score (pTMS), a quantitative confidence metric output by AlphaFold that reports on protein model quality. The top ranked model has undergone an energy minimization calculation to relax and remove any potential clashes in the atomic coordinates. Structural alignment results are stored in two files for each protein; the top ranked model (as discussed above) is used for all alignment analyses. Both are compressed gzip files that, once unpacked, are human readable. The first file is the TMalign score results and contains the quantitative metrics for the top alignments between the predicted structure and experimental structures from the PDB70, a curated non-redundant database of about 80,000 experimental structures developed by the Soding lab. Each data point in this file is directly associated with one experimental structure; PDB ID and brief meta-data about the protein taken from the PDB70 file are reported alongside the quantitative metrics. The second results file contains the raw results associated with each alignment reported in the score results file. Specifically, the translation and rotation arrays for each alignment are provided so that the structural alignment can be recreated. Additionally, residue-level scores are reported to quantify the closeness of the aligned residues between the predicted and experimental models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Transverse orbital angular momentum and polarization entangled spatiotemporal structured light

Intra-system entanglement occurs between non-separable modes within the same system. For optical systems, the various degrees of freedom of light represent different modes, and the potential use of light to create higher dimensional classical entangle states offers a promising potential to drive new technological developments. In this work, we present experimental results demonstrating the orthogonality between transverse orbital angular momentum (t-OAM) of different spatiotemporal topological charges, a previously unverified property of t-OAM. Based on those results, we developed methods to create and characterize a novel family of t-OAM and polarization entangled spatiotemporal structured light. We further provide theoretical analysis to support our study of the entanglement between those modes. By demonstrating the feasibility of leveraging t-OAM as a new family of modes for classical entanglement, our work represents a new advancement towards higher dimensional classical entanglement strategies.

42 ENGINEERING↗
DOE OSTI2024

Determining Exact RANS Operators with the Macroscopic Forcing Method (Final Report)

This report contains a compilation of key results and findings from the ACT project “Determining Exact RANS Operators with the Macroscopic Forcing Method.” The Macroscopic Forcing Method (MFM), a numerical tool for determining closure operators, is used to measure eddy diffusivity moments in Rayleigh-Taylor (RT) instability. It is first applied to low-Atwood 2D RT instability; that work is then extended to 3D RT at different finite Atwood numbers. It is found that nonlocality is important for modeling the mean scalar transport closure operator in RT mixing. Additionally, work is done to improve the statistical convergence of MFM for chaotic problems like RT mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Tensile-stress effect on ferroelectric Barkhausen noise

Here, this study examines the effect of tensile stress on the ferroelectric properties of Pb(Zr 0.4 Ti 0.6 )O 3 thin film, with a focus on Barkhausen noise, observed for the first time under such conditions. Tensile stress significantly alters domain wall motions, affecting Barkhausen noise more than average polarization. Frequency analysis identifies grain boundaries as primary pinning sites, consistent across stress levels. A nonlinear relationship between stress, domain wall mobility, and polarization is found, where increased stress initially enhances pinning and polarization changes, but this effect diminishes at higher stress levels, indicating a shift in behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dissociation slowdown by collective optical response under strong coupling conditions

We consider an ensemble of diatomic molecules resonantly coupled to an optical cavity under strong coupling conditions at normal incidence. Photodissociation dynamics is examined via direct numerical integration of the coupled Maxwell–Schrödinger equations with molecular rovibrational degrees of freedom explicitly taken into account. It is shown that the dissociation is significantly affected (slowed down) when the system is driven at its polaritonic frequencies. The observed effect is demonstrated to be of transient nature and has no classical analog. An intuitive explanation of the dissociation slowdown at polaritonic frequencies is proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Improved Kelbg Potentials for Z > 1 and Application to Carbon Plasmas

In this work, we present a general form for the electron‐ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic numbers up to $Z = 54$. We apply classical molecular dynamics using the improved Kelbg potential for carbon with various forms of the Pauli potential to compute internal energies and pressures for hot, dense plasma conditions. Our results are compared to an equation of state model based on path integral Monte Carlo and density functional theory simulations to examine the extent to which the improved Kelbg potential reproduces the internal energy and pressure of carbon plasmas. The regions of validity for carbon agree generally with those derived previously for hydrogen once pressure ionization effects are incorporated. Based on our carbon results and previously published hydrogen studies, we discuss the general applicability and limitations of these potentials for equation of state studies in warm dense matter and high energy density plasmas.

general physics↗
DOE OSTI2024

Hyperbolic vacua in Minkowski space

Families of Lorentz, but not Poincare, invariant vacua are constructed for a massless scalar field in 4D Minkowski space. These are generalizations of the Rindler vacuum with a larger symmetry group. Explicit expressions are given as squeezed excitations of the Poincare vacuum. The effective reduced vacua on the 3D hyperbolic de Sitter slices are the well-known de Sitter α-vacua with antipodal singularities in the Wightman function. Several special interesting cases are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗