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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

FLAG Review 2021

Abstract We review lattice results related to pion, kaon, D -meson, B -meson, and nucleon physics with the aim of making them easily accessible to the nuclear and particle physics communities. More specifically, we report on the determination of the light-quark masses, the form factor $$f_+(0)$$ f + ( 0 ) arising in the semileptonic $$K \rightarrow \pi $$ K → π transition at zero momentum transfer, as well as the decay constant ratio $$f_K/f_\pi $$ f K / f π and its consequences for the CKM matrix elements $$V_{us}$$ V us and $$V_{ud}$$ V ud . Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of $$SU(2)_L\times SU(2)_R$$ S U ( 2 ) L × S U ( 2 ) R and $$SU(3)_L\times SU(3)_R$$ S U ( 3 ) L × S U ( 3 ) R Chiral Perturbation Theory. We review the determination of the $$B_K$$ B K parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. For the heavy-quark sector, we provide results for $$m_c$$ m c and $$m_b$$ m b as well as those for the decay constants, form factors, and mixing parameters of charmed and bottom mesons and baryons. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. We review the status of lattice determinations of the strong coupling constant $$\alpha _s$$ α s . We consider nucleon matrix elements, and review the determinations of the axial, scalar and tensor bilinears, both isovector and flavor diagonal. Finally, in this review we have added a new section reviewing determinations of scale-setting quantities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Visualizing the SEI formation between lithium metal and solid-state electrolyte

The solid electrolyte interphase (SEI) is regarded as the most important factor affecting the durability of lithium-metal anode in all-solid-state batteries (ASSBs). Despite its significance, the nucleation and growth mechanism of SEI is not yet well understood. Here, we elucidate the thermodynamics and kinetics governing SEI formation at the Li|β-Li 3 PS 4 interface at the atomic scale via thermodynamic phase equilibrium analysis and machine-learning-potential-assisted molecular dynamics (MD) simulations. An accurate moment tensor potential using the machine-learning method is developed for a reactive model of Li|β-Li 3 PS 4 . This potential enabled us to perform large-scale MD simulations with the model size expanded to the experimental dimensions (~40 nm) while maintaining the same level of accuracy as density functional theory calculations. The results reveal a four-stage evolution process at the Li|β-Li 3 PS 4 interface, namely (i) fast ion diffusion, (ii) nucleation, (iii) Li 2 S growth, and (iv) stabilization. Notably, we demonstrate that the SEI can be categorized into crystalline and amorphous regions. The simulated SEI thickness, structure, and composition closely match experimental findings, validating the accuracy of the MD simulations. We further disclose the significant impact of ion diffusion kinetic limitations on the phase formation and crystallization of interfacial products. Furthermore, we shed light on the detailed potential energy (PE) distribution of lithium along the direction perpendicular to the interface. Finally, this information is crucial for better understanding interfacial ion mobility.

25 ENERGY STORAGE↗
DOE OSTI2022

Improved Upper Limit on Degree-scale CMB B -mode Polarization Power from the 670 Square-degree POLARBEAR Survey

We report an improved measurement of the degree-scale cosmic microwave background B-mode angular-power spectrum over 670 deg 2 sky area at 150 GHz with Polarbear. In the original analysis of the data, errors in the angle measurement of the continuously rotating half-wave plate, a polarization modulator, caused significant data loss. By introducing an angle-correction algorithm, the data volume is increased by a factor of 1.8. We report a new analysis using the larger data set. We find the measured B-mode spectrum is consistent with the ΛCDM model with Galactic dust foregrounds. We estimate the contamination of the foreground by cross-correlating our data and Planck 143, 217, and 353 GHz measurements, where its spectrum is modeled as a power law in angular scale and a modified blackbody in frequency. We place an upper limit on the tensor-to-scalar ratio r < 0.33 at 95% confidence level after marginalizing over the foreground parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Form factors and spectral densities from Lightcone Conformal Truncation

We use the method of Lightcone Conformal Truncation (LCT) to obtain form factors and spectral densities of local operators $\mathcal{O}$ in $\phi^4$ theory in two dimensions. We show how to use the Hamiltonian eigenstates from LCT to obtain form factors that are matrix elements of a local operator $\mathcal{O}$ between single-particle bra and ket states, and we develop methods that significantly reduce errors resulting from the finite truncation of the Hilbert space. We extrapolate these form factors as a function of momentum to the regime where, by crossing symmetry, they are form factors of $\mathcal{O}$ between the vacuum and a two-particle asymptotic scattering state. We also compute the momentum-space time-ordered two-point functions of local operators in LCT. These converge quickly at momenta away from branch cuts, allowing us to indirectly obtain the time-ordered correlator and the spectral density at the branch cuts. We focus on the case where the local operator $\mathcal{O}$ is the trace Θ of the stress tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Multigroup Thermal Radiation Transport with Tensor Trains

We investigate the application of tensor-train (TT) algorithms to multigroup thermal radiation transport (i.e., photon radiation transport). The TT framework enables simulations at discretizations that might otherwise be computationally infeasible on conventional hardware. We show that solutions to certain multigroup problems possess an intrinsic low-rank structure, which the TT representation leverages effectively. This enables us to solve problems where the discretized solution size exceeds a trillion parameters on a single node. The solver is evaluated on a range of test problems with varying levels of complexity, consistently achieving compression factors greater than 100× and speedups exceeding 2×. We also investigate alternative TT topologies by analyzing the low-rank structure of the merged spatio-spectral core to assess the potential for greater compression. This analysis suggests that compression gains could increase by factors as large as 7. Our results indicate that the low-rank structure of the merged spatio-spectral core captures the spatio-spectral complexity of the solution, largely driven by the opacity structure of the medium. Beyond identifying opportunities for improved compression, this analysis highlights the types of errors that may arise in angle-integrated quantities when exploiting this low-rank structure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

A Variable Eddington Factor Model for Thermal Radiative Transfer with Closure Based on Data-Driven Shape Function

Here, a new variable Eddington factor (VEF) model is presented for nonlinear problems of thermal radiative transfer (TRT). The VEF model is data-driven and acts on known (a-priori) radiation-diffusion solutions for material temperatures in the TRT problem. A linear auxiliary problem is constructed for the radiative transfer equation (RTE) whose emission source and opacities are evaluated at these known material temperatures. The solution to this RTE approximates the specific intensity distribution in phase-space and time. It is applied as a shape function to define the Eddington tensor for the presented VEF model. The shape function computed via the auxiliary RTE problem will capture some degree of transport effects within the TRT problem. The VEF moment equations closed with this approximate Eddington tensor will thus carry with them these captured transport effects. In this study, the temperature data comes from multigroup P 1 , P 1/3 , and flux-limited diffusion radiative transfer models. The proposed VEF model can be interpreted as a transport-corrected diffusion reduced-order model. Numerical results are presented on the Fleck-Cummings test problem which models a supersonic wavefront of radiation. The VEF model is shown to improve accuracy by 1–2 orders of magnitude compared to the considered radiation-diffusion model solutions to the TRT problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

The Simons Observatory: forecasted constraints on primordial gravitational waves with the expanded array of Small Aperture Telescopes

We present updated forecasts for the scientific performance of the degree-scale (0.5 deg FWHM at 93 GHz), deep-field survey to be conducted by the Simons Observatory (SO). By 2027, the SO Small Aperture Telescope (SAT) complement will be doubled from three to six telescopes, including a doubling of the detector count in the 93 GHz and 145 GHz channels to 48,160 detectors. Combined with a planned extension of the survey duration to 2035, this expansion will significantly enhance SO's search for a B-mode signal in the polarisation of the cosmic microwave background, a potential signature of gravitational waves produced in the very early Universe. Assuming a 1/f noise model with knee multipole ℓ knee = 50 and a moderately complex model for Galactic foregrounds, we forecast a 1σ (or 68% confidence level) constraint on the tensor-to-scalar ratio r of σ r = 1.2 × 10 -3 , assuming no primordial B-modes are present. This forecast assumes that 70% of the B-mode lensing signal can ultimately be removed using high resolution observations from the SO Large Aperture Telescope (LAT) and overlapping large-scale structure surveys. For more optimistic assumptions regarding foregrounds and noise, and assuming the same level of delensing, this forecast constraint improves to σ r = 7 × 10 -4 . These forecasts represent a major improvement in SO's constraining power, being a factor of around 2.5 times better than what could be achieved with the originally planned campaign, which assumed the existing three SATs would conduct a five-year survey.

CMBR experiments↗
DOE OSTI2024

Structural Studies of Alloyed and Nanoparticle Transition Metal Dichalcogenides by Selenium-77 Solid-State Nuclear Magnetic Resonance Spectroscopy

Layered transition metal dichalcogenides (TMDCs) such as MoS 2 , MoSe 2 , and WSe 2 are under intense investigation because they are atomically thin semiconductors with photophysical properties that can be tuned by changing their composition or morphology. Mechanochemical processing has been proposed as a method to obtain alloyed TMDCs in the series Mo 1–x W x S y Se 2–y (x = 0–1; y = 0–2). However, elucidating the chemical transformations occurring at the atomic scale following mechanochemical processing can be challenging because the products are often amorphous or microcrystalline. To address this challenge, we probe TMDC mixing and alloying by using a combination of powder X-ray diffraction, Raman spectroscopy, diffuse reflectance spectroscopy, 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy, and planewave density functional theory (DFT) calculations. The nature of the milling material and reaction atmosphere are shown to be essential factors in limiting the formation of undesired oxide byproducts. We demonstrate acquisition of 77 Se SSNMR spectra using different combinations of Carr-Purcell Meiboom-Gill acquisition (CPMG) pulse sequences, magic angle spinning (MAS), and MAS dynamic nuclear polarization. Further, the combination of SSNMR with the other characterization methods clearly demonstrates that high energy impact ball milling induces molecular level alloying of Mo, W and chalcogen atoms in the family Mo 1–x W x S y Se 2–y . Gauge including projector augmented wave DFT calculations yield accurate 77 Se chemical shift (CS) tensor components. 77 Se SSNMR spectroscopy was also applied to study the structure of WSe 2 nanocrystals intercalated with ethylenediamine. The intercalated WSe 2 nanocrystals exhibit a more positive isotropic 77 Se CS as compared to bulk WSe 2 , however, the 77 Se CS anisotropy is the same, confirming the WSe 2 layers have a similar structure as in their bulk counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Turbulent Stress Spectrum in the Inertial and Subinertial Ranges

For velocity and magnetic fields, the turbulent pressure and, more generally, the squared fields such as the components of the turbulent stress tensor, play important roles in astrophysics. For both one and three dimensions, we derive the equations relating the energy spectra of the fields to the spectra of their squares. We solve the resulting integrals numerically and show that for turbulent energy spectra of Kolmogorov type, the spectral slope of the stress spectrum is also of Kolmogorov type. For shallower turbulence spectra, the slope of the stress spectrum quickly approaches that of white noise, regardless of how blue the spectrum of the field is. For fully helical fields, the stress spectrum is elevated by about a factor of two in the subinertial range, while that in the inertial range remains unchanged. We discuss possible implications for understanding the spectrum of primordial gravitational waves from causally generated magnetic fields during cosmological phase transitions in the early universe. We also discuss potential diagnostic applications to the interstellar medium, where polarization and scintillation measurements characterize the square of the magnetic field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Simons Observatory: Constraining inflationary gravitational waves with multitracer B-mode delensing

We introduce and validate a delensing framework for the Simons Observatory (SO), which will be used to improve constraints on inflationary gravitational waves by reducing the lensing noise in measurements of the B modes in CMB polarization. SO will initially observe CMB by using three small aperture telescopes and one large-aperture telescope. While polarization maps from small-aperture telescopes will be used to constrain inflationary gravitational waves, the internal CMB lensing maps used to delens will be reconstructed from data from the large-aperture telescope. Since lensing maps obtained from the SO data will be noise dominated on subdegree scales, the SO lensing framework constructs a template for lensing-induced B modes by combining internal CMB lensing maps with maps of the cosmic infrared background from Planck as well as galaxy density maps from the LSST survey. We construct a likelihood for constraining the tensor-to-scalar ratio r that contains auto and cross spectra between observed B modes and the lensing B-mode template. We test our delensing analysis pipeline on map-based simulations containing survey nonidealities, but that, for this initial exploration, does not include contamination from Galactic and extragalactic foregrounds. We find that the SO survey masking and inhomogeneous and atmospheric noise have very little impact on the delensing performance, and the r constraint becomes σ(r)≈0.0015 which is close to that obtained from the idealized forecasts in the absence of the Galactic foreground and is nearly a factor of 2 tighter than without delensing. We also find that uncertainties in the external large-scale structure tracers used in our multitracer delensing pipeline lead to bias much smaller than the 1σ statistical uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Tunable, Homoepitaxial Hyperbolic Metamaterials Enabled by High Mobility CdO

We report propagating light exhibits hyperbolicity in strongly anisotropic materials where the principal components of the dielectric tensor are opposite in sign. While hyperbolicity occurs naturally in anisotropic polar dielectrics, wherein optical phonons along orthogonal crystal axes are nondegenerate, such optical anisotropy can also be engineered in hyperbolic metamaterials (HMMs): thin film superlattices of alternating dielectric and metallic layers. Contrasted with the severely limited tunability of natural hyperbolic materials, the hyperbolic behavior of HMMs can be tailored significantly both through superlattice design and material selection. However, so far HMMs have suffered from high optical losses, hindering their performance. In this report, broadly tunable (λ = 2–5 µm) Type I and II hyperbolic modes with low losses (quality (Q)-factors up to 19.7) are observed through attenuated total reflectance measurements of monolithic, homoepitaxial superlattices of high- and low-doped cadmium oxide (CdO). Further, the low losses offered by CdO enable the first demonstration of real-space imaging of hyperbolic plasmon polaritons in nanoresonators by scattering-type scanning near-field optical microscopy—previously only possible for hyperbolic phonon polariton materials. Tunable, low-loss CdO HMMs promise designability for applications such as on-chip photonics, super-resolution imaging (hyperlensing), enhanced emission, novel emitter designs, and possibly quantum nanophotonic and time variant metasurfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Orientational Pair Correlations and Local Structure of Benzonitrile from Molecular Dynamics Simulations with Comparisons to Experiments [plus supplemental information]

Here, we present an experimentally parametrized molecular dynamics study of single-molecule and collective orientational relaxation in neat benzonitrile through the analysis of the reorientational anisotropy and polarizability anisotropy time-correlation function (PA-TCF). The simulations show that the PA-TCF is dominated by collective reorientation after 20 ps. Collective reorientation is found to be slower than single-molecule reorientation by a factor of 1.67, consistent with recent experiments. The simulations provide direct evidence of local antiparallel benzonitrile configurations. These structures, which have been the center of some debate, are responsible for the slower rate of collective vs. single-molecule reorientation in the liquid. Further structural analysis indicates that significant Coulombic interactions between the nitrile group and hydrogen atoms on adjacent molecules play a role in the formation of the antiparallel structures. The single-molecule dynamics reflected in the anisotropy are complex and consist of a ballistic regime, restricted angular diffusion, and spatially anisotropic free diffusion. The principal components of the rotational diffusion tensor are independently obtained and shown to reproduce the free diffusion regime of the anisotropy for each principal axis according to the predictions of a previous theory.

14 SOLAR ENERGY↗
DOE OSTI2021

Short-range correlation physics at low renormalization group resolution

Recent experiments have succeeded in isolating processes for which short-range correlation (SRC) physics is dominant and well accounted for by SRC phenomenology. But an alternative and compelling picture emerges from renormalization group (RG) evolution to low RG resolution. At high RG resolution, SRCs are identified as components in the nuclear wave function with relative pair momenta greater than the Fermi momentum. Scale separation results in wave-function factorization that can be exploited with phenomenologies such as the generalized contact formalism or the low-order correlation operator approximation. Evolution to lower resolution shifts SRC physics from nuclear structure to the reaction operators without changing the measured observables. We show how the features of SRC phenomenology manifested at high RG resolution are cleanly identified at low RG resolution using simple two-body operators and local-density approximations with uncorrelated wave functions, all of which can be systematically generalized. We verify that the experimental consequences to date follow directly at low resolution from well-established properties of nucleon-nucleon interactions such as the tensor force. Thus the RG reconciles the contrasting pictures of the same experiment and shows how to get correct results using wave functions without SRC components. Finally, our demonstration has implications for the analysis of knockout reactions for which SRC physics is not cleanly isolated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Quantum properties of non-Dirichlet boundary conditions in gravity

The Euclidean path integral for gravity is enriched by the addition of boundaries, which provide useful probes of thermodynamic properties. Common boundary conditions include Dirichlet conditions on the boundary induced metric; microcanonical conditions, which refers to fixing some components of the Brown-York boundary stress tensor; and conformal conditions, in which the conformal structure of the induced metric and the trace of the extrinsic curvature are fixed. Boundaries also present interesting problems of consistency. The Dirichlet problem is known, under various (and generally different) conditions, to be inconsistent with perturbative quantization of graviton fluctuations, to exhibit thermodynamic instability, or to require infinite fine-tuning in the presence of matter fluctuations. We extend some of these results to other boundary conditions. We find that similarly to the Dirichlet problem, the graviton fluctuation operator is not elliptic with microcanonical boundaries, and the nonelliptic modes correspond to “boundary-moving diffeomorphisms.” However, we argue that microcanonical factorization of path integrals—essentially, the insertion of microcanonical constraints on two-sided surfaces in the bulk—is not affected by the same issues of ellipticity. We also show that for a variety of matter field boundary conditions, matter fluctuations renormalize the gravitational bulk and boundary terms differently, so that the classical microcanonical or conformal variational problems are not preserved unless an infinite fine-tuning is performed.

Draper, Patrick [Univ. of Illinois at Urbana-Champ↗
DOE OSTI2025

Dual Optical Hyperbolicity of PdCoO 2 and PdCrO 2 Delafossite Single Crystals

Hyperbolic materials exhibit a very peculiar optical anisotropy with simultaneously different signs of the dielectric tensor components. This anisotropy allows the propagation of exotic surface-wave excitations like hyperbolic phonons and plasmon polaritons. While hyperbolic materials hold promise for applications in subwavelength photonics and enhanced light-matter interactions, their natural occurrence is limited to a few materials, often accompanied by significant dielectric losses and limited hyperbolic spectral bandwidth. Focusing on PdCoO 2 and PdCrO 2 delafossite transition-metal oxides, in this paper unique dual hyperbolic regimes are demonstrated:: one localized around a phonon absorption in the mid-infrared spectral region, and the other extending into the visible range. Both hyperbolic regimes show exceptional properties including low dissipation and high hyperbolic quality factors. These results pave the way for innovative applications of delafossite layered metals in subwavelength photonics, imaging, and sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Determination of the chemical shift tensor anisotropy and asymmetry of strongly dipolar coupled protons under fast MAS

Orientationally-dependent interactions such as dipolar coupling, quadrupolar coupling, and chemical shift anisotropy (CSA) contain a wealth of spatial information that can be used to elucidate molecular conformations and dynamics. To determine the sign of the chemical shift tensor anisotropy parameter (δ aniso ), both the |m| = 1 and |m| = 2 components of the CSA need to be symmetry allowed, while the recoupling of the |m| = 1 term is accompanied with the reintroduction of homonuclear dipolar coupling components. Therefore, previously suggested sequences which solely recouple the |m| = 2 term cannot determine the sign a 1 H's δ aniso in a densely-coupled network. Here, we demonstrate the CSA recoupling of strongly dipolar coupled 1 H spins using the $Cn^1_n (90_{0}360_{180}540_{0}360_{180}90_{0})$ sequence. This pulse scheme recouples both the |m| = 1 and |m| = 2 CSA terms but the scaling factors for the homonuclear dipolar coupling terms are zeroed. Consequently, the sequence is sensitive to the sign of δ aniso but is not influenced by homonuclear dipolar interactions.

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

Neural network emulation of spontaneous fission

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the 𝑟 process) nucleosynthesis. Due to the large number of fissioning nuclei potentially contributing to the 𝑟 process, a microscopic description of fission based on nuclear density functional theory (DFT) is computationally challenging. Here, we explore the use of neural networks (NNs) to construct DFT emulators capable of predicting potential energy surfaces and collective inertia tensors across the whole nuclear chart, starting from a minimal set of DFT calculations. We use constrained Hartree-Fock-Bogoliubov (HFB) calculations to predict the potential energy and collective inertia tensor in the axial quadrupole and octupole collective coordinates, for a set of nuclei in the 𝑟-process region. We then employ NNs to emulate the HFB energy and collective inertia tensor across the considered region of the nuclear chart. Least-action pathways characterizing spontaneous fission half-lives and fragment yields are then obtained by means of the nudged elastic band method. The potential energy predicted by NNs agrees with the DFT value to within a root-mean-square error of 500 keV, and the collective inertia components agree to within an order of magnitude. These results are largely independent of the NN architecture. The exit points on the outer turning line are found to be well emulated. For the spontaneous fission half-lives the NN emulation provides values that are found to agree with the DFT predictions within a factor of 10 3 across more than 70 orders of magnitude. Neural networks are able to emulate the potential energy and collective inertia well enough to reasonably predict physical observables. Future directions of study, such as the inclusion of additional collective degrees of freedom and active learning, will improve the predictive power of microscopic theory and further enable large-scale fission studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Photon-odderon interference in exclusive χ c charmonium production at the Electron-Ion Collider

Exclusive C = + 1 scalar, axial-vector, and tensor quarkonium production in high-energy electron-proton scattering requires a C -odd t -channel exchange of a photon or a three-gluon ladder. We derive the expressions for the corresponding amplitudes. The relative phase of the photon vs three-gluon exchange amplitudes is determined by the sign of the light-front matrix element of the eikonal color current operator d a b c J + a J + b J + c at moderate x , and is not affected by small- x QCD evolution. Model calculations predict constructive interference, which is particularly strong for momentum transfer | t | ∼ 1 GeV 2 where the cross section for χ c J production exceeds that for pure photon exchange by up to a factor of 4. Exclusive χ c J electroproduction at the high luminosity Electron-Ion Collider occurs with well measurable rates and measurements of these processes should find evidence for the perturbative odderon exchange. We also compute the total electroproduction cross section as a function of energy and provide first estimates of the number of χ c J events per month at the Electron-Ion Collider design luminosity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗