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DOE OSTI2023

Statistics of pressure fluctuations in turbulent kinetic plasmas

ABSTRACT In this study, we explore the statistics of pressure fluctuations in kinetic collisionless turbulence. A 2.5D kinetic particle-in-cell simulation of decaying turbulence is used to investigate pressure balance via the evolution of thermal and magnetic pressure in a plasma with β of order unity. We also discuss the behaviour of thermal, magnetic, and total pressure structure functions and their corresponding wavenumber spectra. The total pressure spectrum exhibits a slope of −7/3 extending for about a decade in the ion-inertial range. In contrast, shallower −5/3 spectra are characteristic of the magnetic pressure and thermal pressure. The steeper total pressure spectrum is a consequence of cancellation caused by density-magnetic field magnitude anti-correlation. Further, we evaluate higher order total pressure structure functions in an effort to discuss intermittency and compare the power exponents with higher order structure functions of velocity and magnetic fluctuations. Finally, applications to astrophysical systems are also discussed.

Astronomy & Astrophysics↗

NASA NTRS1995

Pressure correlations at a fluid/structure interface

The structure of pressure-pressure correlations at the interface of an incompressible steady-state turbulent flow with a rigid boundary was investigated. For the sake of completeness, the absolute value of the correlation between two random varying functions is herein defined as a number greater than or equal to zero and less than or equal to unity which is a measure of that fraction of one of the functions that 'follows' the second function (or vice versa). It was found that the soughtafter correlations can be determined by consideration of the high Re Navier-Stokes equation, but that the complexity of boundary layer turbulence, in particular the inhomogeneity perpendicular to the boundary and the anisotropy due to convective flow gradients, makes the structure of said correlations extremely difficult to assess. One of the earlier researchers in this field described the quantity under present consideration as 'a quantity which is beyond assessment.' Nonetheless, it was found that under some rather simplifying assumptions the determination of the required structure necessitates the formulation of the related structure of second order two-point correlations of turbulent velocity gradients, as well as third order two-point correlations of velocity gradients. The presence of these latter gradients is due to the nonlinearity in the turbulence ('turbulence self-interaction'). Both of these correlations are scaled, although not similarly, by factors dependent upon the magnitude of the convective flow, which can be modeled using a log law approximation. Fourth order correlations, although present, can be ignored, since they constitute 'higher order terms.' In a slightly more complex situation, it was found that convective flow gradients also have to be incorporated. At the moment, no definitive algebraic information peculiar to pressure-pressure correlations is available in the most highly idealized cases.

Trevino, George↗

DOE OSTI2026

Operando Spectroscopic Analysis of Photovoltage Generation in Hematite Photoanodes

Solar-driven water splitting requires sufficient photovoltage to drive both water oxidation and proton reduction. Understanding the factors driving and limiting photovoltage generation is therefore crucial to optimizing photoelectrode design but has proven challenging to determine under operando conditions for photoanodes driving slow multiredox reactions such as water oxidation. In this work, operando optical spectroscopy is employed to measure the hole quasi-Fermi level (E F,p ) position in model hematite photoanodes as a function of applied bias and light intensity. The quasi-Fermi level splitting determined from these data are shown be in excellent agreement with the directly measured photovoltages, demonstrating the primarily electrochemical rather than primarily electrostatic origin of photovoltage in these photoelectrodes. E F,p pinning is observed at low light intensities and biases, indicative of hole trap states lying ∼0.2 eV above the valence band edge with a density of ∼1 nm −2 . Hole accumulation in these trap states is correlated with first order water oxidation. At higher light intensities and/or more anodic bias, E F,p becomes unpinned, assigned to saturation of these trap states, and correlated with the onset of third order water oxidation to molecular oxygen. Comparison with rate law analyses for other photoanodes indicates that such hole trap states may be a ubiquitous feature of metal oxides and suggests that materials processing strategies to suppress the density of such states would be a promising strategy to enhance photoanode performance.

Hematite↗

DOE OSTI2025

Quantum error mitigation for Fourier moment computation

Hamiltonian moments in Fourier space—expectation values of the unitary evolution operator under a Hamiltonian at different times—provide a convenient framework to understand quantum systems. They offer insights into the energy distribution, higher-order dynamics, response functions, correlation information, and physical properties. This paper focuses on the computation of Fourier moments within the context of a nuclear effective field theory on superconducting quantum hardware. The study integrates echo verification and noise renormalization into Hadamard tests using control reversal gates. These techniques, combined with purification and error suppression methods, effectively address quantum hardware decoherence. The analysis, conducted using noise models, reveals a significant reduction in noise strength by two orders of magnitude. Moreover, quantum circuits involving up to 266 gates over five qubits demonstrate high accuracy under these methodologies when run on IBM superconducting quantum devices. Published by the American Physical Society 2025

Kiss, Oriel (ORCID:0000000174613342)↗

DOE OSTI2022

Quancorde: Boosting fidelity with Quantum Canary Ordered Diverse Ensembles

On today's noisy imperfect quantum devices, execution fidelity tends to collapse dramatically for most applications beyond a handful of qubits. It is therefore imperative to employ novel techniques that can boost quantum fidelity in new ways. Here, this paper aims to boost quantum fidelity with Clifford canary circuits by proposing Quancorde: Quantum Canary Ordered Diverse Ensembles, a fundamentally newapproach to identifying the correct outcomes of extremely low-fidelity quantum applications. It is based on the key idea of diversity in quantum devices - variations in noise sources, make each (portion of a) device unique, and therefore, their impact on an application's fidelity, also unique. Quancorde utilizes Clifford canary circuits (which are classically simulable, but also resemble the target application structure and thus suffer similar structural noise impact) to order a diverse ensemble of devices or qubits/mappings approximately along the direction of increasing fidelity of the target application. Quancorde then estimates the correlation of the ensemble-wide probabilities of each output string of the application, with the canary ensemble ordering, and uses this correlation to weight the application's noisy probability distribution. The correct application outcomes are expected to have higher correlation with the canary ensemble order, and thus their probabilities are boosted in this process. Doing so, Quancorde improves the fidelity of evaluated quantum applications by a mean of 8.9x/4.2x (wrt. different baselines) and up to a maximum of 34x.

clifford↗

NASA NTRS1992

Second order closure modeling of turbulent buoyant wall plumes

Non-intrusive measurements of scalar and momentum transport in turbulent wall plumes, using a combined technique of laser Doppler anemometry and laser-induced fluorescence, has shown some interesting features not present in the free jet or plumes. First, buoyancy-generation of turbulence is shown to be important throughout the flow field. Combined with low-Reynolds-number turbulence and near-wall effect, this may raise the anisotropic turbulence structure beyond the prediction of eddy-viscosity models. Second, the transverse scalar fluxes do not correspond only to the mean scalar gradients, as would be expected from gradient-diffusion modeling. Third, higher-order velocity-scalar correlations which describe turbulent transport phenomena could not be predicted using simple turbulence models. A second-order closure simulation of turbulent adiabatic wall plumes, taking into account the recent progress in scalar transport, near-wall effect and buoyancy, is reported in the current study to compare with the non-intrusive measurements. In spite of the small velocity scale of the wall plumes, the results showed that low-Reynolds-number correction is not critically important to predict the adiabatic cases tested and cannot be applied beyond the maximum velocity location. The mean and turbulent velocity profiles are very closely predicted by the second-order closure models. but the scalar field is less satisfactory, with the scalar fluctuation level underpredicted. Strong intermittency of the low-Reynolds-number flow field is suspected of these discrepancies. The trends in second- and third-order velocity-scalar correlations, which describe turbulent transport phenomena, are also predicted in general, with the cross-streamwise correlations better than the streamwise one. Buoyancy terms modeling the pressure-correlation are shown to improve the prediction slightly. The effects of equilibrium time-scale ratio and boundary condition are also discussed.

Zhu, Gang↗

DOE OSTI2023

Enthalpies of formation for Criegee intermediates: A correlation energy convergence study

Criegee intermediates, formed from the ozonolysis of alkenes, are known to have a role in atmospheric chemistry, including the modulation of the oxidizing capacity of the troposphere. Although studies have been conducted since their discovery, the synthesis of these species in the laboratory has ushered in a new wave of investigations of these structures, both theoretically and experimentally. In some of these theoretical studies, high-order corrections for correlation energy are included to account for the mid multi-reference character found in these systems. Many of these studies include a focus on kinetics; therefore, the calculated energies should be accurate (<1 kcal/mol in error). In this research, we compute the enthalpies of formation for a small set of Criegee intermediates, including higher-order coupled cluster corrections for correlation energy up to coupled cluster with perturbative quintuple excitations. The enthalpies of formation for formaldehyde oxide, anti-acetaldehyde oxide, syn-acetaldehyde oxide, and acetone oxide are presented at 0 K as 26.5, 15.6, 12.2, and 0.1 kcal mol−1, respectively. Additionally, we do not recommend the coupled cluster with perturbative quadruple excitations [CCSDT(Q)] energy correction, as it is approximately twice as large as that of the coupled cluster with full quadruple excitations (CCSDTQ). Half of the CCSDT(Q) energy correction may be included as a reliable, cost-effective estimation of CCSDTQ energies for Criegee intermediates.

Chemistry↗

DOE OSTI2023

Investigating the Cuprates as a platform for high-order Van Hove singularities and flat-band physics

Abstract Beyond the two-dimensional saddle-point Van Hove singularities (VHSs) with logarithmic divergences in the density of states, recent studies have identified higher-order VHSs with faster-than-logarithmic divergences that can amplify electron correlation effects. Here we show that the cuprate high-Tc superconductors harbor high-order VHSs in their electronic spectra and unveil a new correlation that the cuprates with high-order VHSs display higher T c ’s. Our analysis indicates that the normal and higher-order VHSs can provide a straightforward new marker for identifying propensity of a material toward the occurrence of correlated phases such as the excitonic insulators and supermetals. Our study suggests cuprates and related high-T c superconductors as materials for exploring the interplay between high-order VHSs, superconducting transition temperatures, and electron correlation effects.

Markiewicz, Robert S. (ORCID:0000000207470713)↗

DOE OSTI2023

Short-range magnetic correlations in quasicrystalline i -Tb-Cd

Here, we report on elastic and inelastic neutron scattering from single-grain isotopically enriched samples to elucidate the local magnetic correlations between Tb 3+ moments in quasicrystalline i -Tb-Cd. The inelastic neutron scattering measurements of the crystalline electric field excitations demonstrated that the Tb 3+ moments are directed primarily along the local fivefold axes of the Tsai-type cluster as was found for the TbCd 6 approximant phase. Based on the inelastic measurements, we consider a simple Ising-type model for the moment configurations on a single Tb 3+ icosahedron and enumerate the lowest energy moment configurations. We then calculate the diffuse scattering from these configurations and compare with the experimental magnetic diffuse scattering measurements to identify the most likely single cluster moment configurations and find reasonable agreement between the broad features observed in our scattering simulations. We further use a heuristic glass model as well as large-scale Monte-Carlo simulations of a multicluster model to consider the role of higher-order (longer-range) intercluster correlations for magnetic frustration and the magnetic scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Preserving Tracer Correlations in Moment-Based Atmospheric Transport Models

A linear non-diffusive algorithm for advective transport is developed that greatly improves the detail at which aerosols and clouds can be represented in atmospheric models. Linear advection schemes preserve tracer correlations but the most basic linear scheme is rarely used by atmospheric modelers on account of its excessive numerical diffusion. Higher-order schemes are in widespread use, but these present new problems as nonlinear adjustments are required to avoid occurrences of negative concentrations, spurious oscillations, and other non-physical effects. Generally successful at reducing numerical diffusion during the advection of individual tracers, for example, particle number or mass, the higher-order schemes fail to preserve even the simplest of correlations between interrelated tracers. As a result, important attributes of aerosol and cloud populations including radial moments of particle size distributions, molecular precursors related through chemical equilibria, aerosol mixing state, and distribution of cloud phase are poorly represented. We introduce a new transport scheme, minVAR, that is both non-diffusive and preservative of tracer correlations, thereby combining the best features of the basic and higher-order schemes while enabling new features such as the tracking of sub-grid information at arbitrarily fine scales with high computational efficiency.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Diabatic Valence-Hole Concept

A global diabatization scheme, based on the “valence-hole” concept, has been previously applied to model webs of avoided crossings that exist in four electronic-state symmetry manifolds of C 2 ( 1 Π g , 3 Π g , 1 Σ u + , and 3 Σ u + ). Here, this model is extended to the electronically excited states of four more molecules: CN ( 2 Σ + ), N 2 ( 3 Π u ), SiC ( 3 Π), and Si 2 ( 3 Π g ). Many strangenesses in the spectroscopic observations (e.g., energy level structure, predissociation linewidths, and radiative lifetimes) for all four electronic state systems discussed here are accounted for by this unified model. The key concept of the model is valence-hole electron configurations: 3σ 2 4σ 1 1π 4 5σ 2 in CN ( 2 Σ + ), 2σ g 2 2σ u 1 1π u 4 3σ g 2 1π g 1 in N 2 ( 3 Π u ), 5σ 2 6σ 1 7σ 2 2π 3 in SiC ( 3 Π), and 4σ g 2 4σ u 1 5σ g 2 2π u 3 in Si 2 ( 3 Π g ), all of which have a triply occupied “valence-core” (i.e., 2σ g 2 2σ u 1 or the equivalent). These valence-hole configurations have a nominal bond order of three or higher and correlate with high-energy separated-atom limits with an np ← ns (n = 2, 3) promotion in one of the atomic constituents. On its way to dissociation, the strongly bound diabatic valence-hole state crosses multiple weakly bound or repulsive states, which belong to electron configurations with a completely filled valence-core. These curve crossings between diabatic potentials result in a network of many avoided crossings among multiple electronic states, analogous to the well-studied electronic structure landscape of ionic-covalent crossings in strongly ionic molecules. In conclusion, considering the unique role of valence-hole states in shaping the global electronic structure, the valence-hole concept should be added to our intuitive framework of chemical bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Preliminary clustering properties of the DESI BGS bright targets using DR9 Legacy Imaging Surveys

ABSTRACT We characterize the selection cuts and clustering properties of a magnitude-limited sample of bright galaxies that is part of the Bright Galaxy Survey (BGS) of the Dark Energy Spectroscopic Instrument (DESI) using the ninth data release of the Legacy Imaging Surveys (DR9). We describe changes in the DR9 selection compared to the DR8 one and we also compare the DR9 selection in three distinct regions: BASS/MzLS in the north Galactic Cap (NGC), DECaLS in the NGC, and DECaLS in the south Galactic Cap (SGC). We investigate the systematics associated with the selection and assess its completeness by matching the BGS targets with the Galaxy and Mass Assembly (GAMA) survey. We measure the angular clustering for the overall bright sample (rmag ≤ 19.5) and as function of apparent magnitude and colour. This enables to determine the clustering strength r0 and slope γ by fitting a power-law model that can be used to generate accurate mock catalogues for this tracer. We use a counts-in-cells technique to explore higher order statistics and cross-correlations with external spectroscopic data sets in order to check the evolution of the clustering with redshift and the redshift distribution of the BGS targets using clustering redshifts. While this work validates the properties of the BGS bright targets, the final target selection pipeline and clustering properties of the entire DESI BGS will be fully characterized and validated with the spectroscopic data of Survey Validation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗

DOE OSTI2025

Freestanding VO 2 membranes on epidermal nanomesh for ultra-sensitive correlated breathable sensors

The interest in highly sensitive sensors is rapidly increasing for detecting very tiny signals for Internet of Things devices. Here, we achieve ultra-sensitive correlated breathable sensors based on freestanding VO 2 membranes. We fabricate the membranes by growing VO 2 films onto sacrificial Sr 3 Al 2 O 6 layer grown on SrTiO 3 , selectively dissolving the Sr 3 Al 2 O 6 in water, and then rendering freestanding VO 2 membrane on nanomesh. The nanomeshes are extremely flexible, sweat permeable, and readily skin-adhesive. The resistance of the VO 2 membranes is reversibly tuned by human’s tiny mechanical stimuli and breath stimuli. The stimuli modulate the Peierls dimerization of one-dimensional V-V chains in the VO 2 lattice which concomitantly controls the electron correlation and hence resistivity. Since our breathable sensors operate based on quantum-mechanical correlation effects, their sensitivity is 1-2 orders of magnitude higher than conventional tactile and respiratory sensors based on other materials. Thus, the freestanding membranes of correlated oxides on epidermal nanomeshes are multifunctional platforms for developing ultra-sensitive correlated breathable sensors.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Measurements of top-quark pair spin correlations in the $e\mu $ channel at $\sqrt{s} = 13$ TeV using $pp$ collisions in the ATLAS detector

A measurement of observables sensitive to spin correlations in $t$$\overline{t}$ production is presented, using 36.1 fb -1 of pp collision data at s√=13 TeV recorded with the ATLAS detector at the Large Hadron Collider. Differential cross-sections are measured in events with exactly one electron and one muon with opposite-sign electric charge as a function of the azimuthal opening angle and the absolute difference in pseudorapidity between the electron and muon candidates in the laboratory frame. The azimuthal opening angle is also measured as a function of the invariant mass of the $t$$\overline{t}$ system. The measured differential cross-sections are compared to predictions by several NLO Monte Carlo generators and fixed-order calculations. The observed degree of spin correlation is somewhat higher than predicted by the generators used. The data are consistent with the prediction of one of the fixed-order calculations at NLO, but agree less well with higher-order predictions. Using these leptonic observables, a search is performed for pair production of supersymmetric top squarks decaying into Standard Model top quarks and light neutralinos. Top squark masses between 170 and 230 GeV are largely excluded at the 95% confidence level for kinematically allowed values of the neutralino mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2001

Correlation of Upper-Atmospheric Be-7 With Solar Energetic Particle Events

Surprisingly large concentrations of radioactive Be-7 have been found in the upper atmosphere at levels of one to three orders of magnitude greater than observed in the stratosphere. This phenomenon was originally observed on the LDEF satellite which was recovered in January 1990 following a period of extremely high solar activity in the fall of 1989. We report on follow-up measurements on the Russian COSMOS and RESURS F1 spacecraft during the period of 1996 to 1999 which was a period of minimal to moderate solar activity. The Be-7 concentrations observed on these flights were down substantially from the LDEF observations but were still one to two orders of magnitude higher than stratospheric levels. A significant correlation is observed between the Be-7 activity and the combined fluence of solar energetic protons (SEP) and galactic cosmic-ray (GCR) protons. The Be-7 activity is not correlated with overall solar activity as represented by the solar x-ray flux. We discuss possible mechanisms for the solar proton correlation. However, it is likely that the Be-7 is ionized and it is unknown how this will affect the calculations. There were several large solar flares in the fall of 1989 that produced extraordinarily intense solar particle events at the Earth and record geophysical disturbances. These may have acted to increase production of Be-7 from spallation in the stratosphere and also to enhance transport to higher altitudes from the effects of heating and expansion of the upper atmosphere. Be-7 in the upper atmosphere may also have been produced directly at the Sun. Be-7 and Li-7 are produced in solar flares when accelerated alpha-particles fuse with He-4 in the solar atmosphere. Under optimistic assumptions for Sun to Earth transport and subsequent insertion into low Earth orbit, a Be-7 density of about 10(exp -7) atom/cubic cm at 310 km is estimated.

Phillips, G. W.↗

NASA NTRS2000

Co-conservation of rRNA tetraloop sequences and helix length suggests involvement of the tetraloops in higher-order interactions

Terminal loops containing four nucleotides (tetraloops) are common in structural RNAs, and they frequently conform to one of three sequence motifs, GNRA, UNCG, or CUUG. Here we compare available sequences and secondary structures for rRNAs from bacteria, and we show that helices capped by phylogenetically conserved GNRA loops display a strong tendency to be of conserved length. The simplest interpretation of this correlation is that the conserved GNRA loops are involved in higher-order interactions, intramolecular or intermolecular, resulting in a selective pressure for maintaining the lengths of these helices. A small number of conserved UNCG loops were also found to be associated with conserved length helices, consistent with the possibility that this type of tetraloop also takes part in higher-order interactions.

Non-NASA Center↗

DOE OSTI2025

Evaluating Probabilistic Deep Learning Methods for Uncertainty Quantification of Precipitation Bias Correction

Climate models often exhibit biases in their precipitation predictions, particularly underestimating high-intensity events and overestimating low precipitation. Deep learning approaches offer promising solutions, but their epistemic uncertainty associated with a deep learning–based bias correction method has not previously been quantified for reliable downstream climate impact studies. While methods for capturing the epistemic uncertainty in deep learning frameworks exist, there is currently no consensus on the best method. In this work, we compare three uncertainty quantification (UQ) methods—Deep Ensembles (DEns), Monte Carlo Dropout (MCD), and Flipout—by assessing the reliability of their uncertainty estimates using standard measures such as sharpness and calibration. These UQ methods are applied to an existing deep learning precipitation bias correction model known as UFNet: a coupled U-Net and fully connected neural network. The methods utilized to assess the models’ uncertainties are 1) calibration, which ensures that the expected probabilities of the model align with reality and 2) sharpness, which is a measure of the precision of the model’s probabilistic predictions. Of the three UQ methods evaluated, the DEns and MCD methods demonstrated the best-calibrated performance (expected calibration error of 0.36 and 0.35, respectively), compared to Flipout (0.58). In contrast, Flipout had the sharpest predictions and the highest metric performance in bias correcting precipitation—especially for higher-order moments such as kurtosis with a spatial correlation of 72% compared to 32% and 55% spatial correlation for DEns and MCD, respectively. Of the three UQ methods, MCD was found to be the most suitable method for UQ purposes based on its calibration, sharpness, and computational requirements.

Bayesian methods↗