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DOE OSTI2023

Mind the gap: the discrepancy between simulation and reality drives interpretations of the Galactic Center Excess

The Galactic Center Excess (GCE) in GeV gamma rays has been debated for over a decade, with the possibility that it might be due to dark matter annihilation or undetected point sources such as millisecond pulsars (MSPs). This study investigates how the gamma-ray emission model (γEM) used in Galactic center analyses affects the interpretation of the GCE's nature. To address this issue, we construct an ultra-fast and powerful inference pipeline based on convolutional Deep Ensemble Networks. We explore the two main competing hypotheses for the GCE using a set of γEMs with increasing parametric freedom. We calculate the fractional contribution (f src ) of a dim population of MSPs to the total luminosity of the GCE and analyze its dependence on the complexity of the γEM. For the simplest γEM, we obtain fsrc = 0.10 ± 0.07, while the most complex model yields f src = 0.79 ± 0.24. In conclusion, we find that the statement about the nature of the GCE (dark matter or not) strongly depends on the assumed γEM. The quoted results for f src do not account for the additional uncertainty arising from the fact that the observed gamma-ray sky is out-of-distribution concerning the investigated γEM iterations. We quantify the reality gap between our γEMs using deep-learning-based One-Class Deep Support Vector Data Description networks, revealing that all employed γEMs have gaps to reality. Finally, our study casts doubt on the validity of previous conclusions regarding the GCE and dark matter, and underscores the urgent need to account for the reality gap and consider previously overlooked "out of domain" uncertainties in future interpretations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Meta-modeling strategy for data-driven forecasting

Accurately forecasting the weather is a key requirement for climate change mitigation. Data-driven methods offer the ability to make more accurate forecasts, but lack interpretability and can be expensive to train and deploy if models are not carefully developed. Here, we make use of two historical climate data sets and tools from machine learning, to accurately predict temperature fields. Furthermore, we are able to use low fidelity models that are cheap to train and evaluate, to selectively avoid expensive high fidelity function evaluations, as well as uncover seasonal variations in predictive power. This allows for an adaptive training strategy for computationally efficient geophysical emulation.

Skinner, Dominic J↗

DOE OSTI2021

Impact of illumination and encapsulant resistivity on polarization-type potential-induced degradation on n-PERT cells

Power loss caused by polarization-type potential-induced degradation (PID-p) in a variety of high-performance photovoltaic cell types has been observed to be recoverable via subsequent illumination and in some cases preventable via simultaneous illumination. In this report, we describe the results of a study in which the front faces of n-PERT cells encapsulated in polymers with a broad range of electrical resistivity were exposed to varying and controlled irradiance during PID testing. For a low resistivity ethylene-vinyl acetate copolymer encapsulant, no reduction in the rate or extent of power loss was observed for irradiance as high as 1,000 W/m 2 , whereas for high and intermediate resistivity polyolefin encapsulants, 100 and 300 W/m 2 , respectively, prevented power loss. We introduce a simple model based on charge accumulation that facilitates interpretation of these results whereby degradation via charge accumulation under voltage stress and recovery due to light exposure are opposing and interdependent phenomena that describe the susceptibility of a module to power loss.

14 SOLAR ENERGY↗

DOE OSTI2022

Search for a heavy resonance decaying into a top quark and a W boson in the lepton+jets final state at $\sqrt{s}$ = 13 TeV

A search for a heavy resonance decaying into a top quark and a W boson in proton-proton collisions at $\sqrt{s}$ = 13 TeV is presented. The data analyzed were recorded with the CMS detector at the LHC and correspond to an integrated luminosity of 138 fb -1 . The top quark is reconstructed as a single jet and the W boson, from its decay into an electron or muon and the corresponding neutrino. A top quark tagging technique based on jet clustering with a variable distance parameter and simultaneous jet grooming is used to identify jets from the collimated top quark decay. The results are interpreted in the context of two benchmark models, where the heavy resonance is either an excited bottom quark b* or a vector-like quark B. A statistical combination with an earlier search by the CMS Collaboration in the all-hadronic final state is performed to place upper cross section limits on these two models. The new analysis extends the lower range of resonance mass probed from 1.4 down to 0.7 TeV. For left-handed, right-handed, and vector-like couplings, b* masses up to 3.0, 3.0, and 3.2 TeV are excluded at 95% confidence level, respectively. The observed upper limits represent the most stringent constraints on the b* model to date.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Double holography in string theory

We develop the notion of double holography in Type IIB string theory realizations of braneworld models. The Type IIB setups are based on the holographic duals of 4d BCFTs comprising 4d N = 4 SYM on a half space coupled to 3d N = 4 SCFTs on the boundary. Based on the concrete BCFTs and their brane construction, we provide microscopic realizations of the intermediate holographic description, obtained by dualizing only the 3d degrees of freedom. Triggered by recent observations in bottom-up models, we discuss the causal structures in the full BCFT duals and intermediate descriptions. This confirms qualitative features found in the bottom-up models but suggests a refinement of their interpretation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Search for heavy resonances in final states with four leptons and missing transverse momentum or jets in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for a new heavy boson produced via gluon-fusion in the four-lepton channel with missing transverse momentum or jets is performed. The search uses proton-proton collision data equivalent to an integrated luminosity of 139 fb -1 at a centre-of-mass energy of 13 TeV collected by the ATLAS detector between 2015 and 2018 at the Large Hadron Collider. This study explores the decays of heavy bosons: R → SH and A → ZH, where R is a CP-even boson, A is a CP-odd boson, H is a CP-even boson, and S is considered to decay into invisible particles that are candidates for dark matter. In these processes, S → invisible and H → ZZ. The Z boson associated with the heavy scalar boson H decays into all decay channels of the Z boson. The mass range under consideration is 390–1300 (320–1300) GeV for the R (A) boson and 220–1000 GeV for the H boson. No significant deviation from the Standard Model backgrounds is observed. The results are interpreted as upper limits at a 95% confidence level on the cross-section times the branching ratio of the heavy resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Search for resonant leptoquark production via lepton-jet signatures in pp collisions at $\sqrt{s}=13$ TeV and $\sqrt{s}=13.6$ TeV with the ATLAS detector

This paper presents a search for physics beyond the Standard Model targeting a heavy resonance visible in the invariant mass of the lepton-jet system. The analysis focuses on final states with a high-energy lepton and jet, and is optimised for the resonant production of leptoquarks — a novel production mode mediated by the lepton content of the proton originating from quantum fluctuations. Four distinct and orthogonal final states are considered: e+light jet, μ+light jet, e+b-jet, and μ+b-jet, constituting the first search at the Large Hadron Collider for resonantly produced leptoquarks with couplings to electrons and muons. Events with an additional same-flavour lepton, as expected from higher-order diagrams in the signal process, are also included in each channel. The search uses proton-proton collision data from the full Run 2, corresponding to an integrated luminosity of 140 fb −1 at a centre-of-mass energy of $\sqrt{s}=13$ TeV, and from a part of Run 3 (2022–2023), corresponding to 55 fb −1 at $\sqrt{s}=13.6$ TeV. No significant excess over Standard Model predictions is observed. The results are interpreted as exclusion limits on scalar leptoquark ($\tilde{S}$ 1 ) production, substantially improving upon previous ATLAS constraints from leptoquark pair production for large coupling values. The excluded $\tilde{S}$ 1 $\tilde{S}$ 1 mass ranges depend on the coupling strength, reaching up to 3.4 TeV for quark-lepton couplings y de = 1.0, and up to 4.3 TeV, 3.1 TeV, and 2.8 TeV for y sμ , y be , and y bμ couplings set to 3.5, respectively.

Hadron-Hadron Scattering↗

DOE OSTI2024

An atomistic survey of shear coupling in asymmetric tilt grain boundaries and interpretation using the disconnections framework

Grain Boundaries (GB) play an important role in determining the behavior of polycrystalline materials. While the mechanisms of motion and associated shear response for symmetric tilt grain boundaries (STGBs) are well studied, the same is not true for asymmetric tilt grain boundaries (ATGBs) despite their greater prevalence in polycrystals. Here, this study aims to investigate the shear response of a large collection of asymmetric tilt grain boundaries (ATGBs) using molecular dynamics (MD) simulations and interpret the data using a discrete disconnections model that works remarkably well for STGBs. MD simulations of shear-driven ATGBs show that the plastic shear (shear coupling factor) in the region swept by a GB exhibits a complex dependence on the inclination angle, and this dependence changes with the misorientation of the GB. In addition, the shear response was observed to be highly sensitive to the applied shear rate and temperature. Recognizing the spatial and temporal scale limitations of MD simulations, we extended the discrete disconnections mesoscale model of Khateret al. (2012) to calculate the nucleation barriers of disconnection modes and predict the effective shear coupling of an ATGB. We observed that the mesoscale model’s predictions of the shear coupling factor of ATGBs do not agree with those observed in MD simulations. Finally, we examine the hypotheses of our mesoscale model that contribute to disagreements between MD simulations and the mesoscale model and propose improvements to the mesoscale model for future work.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Spectroradiometric detection of competitor diatoms and the grazer Poteriochromonas in algal cultures

To address challenges in early detection of pond pests, we have extended a spectroradiometric monitoring method, initially demonstrated for measurement of pigment optical activity and biomass, to the detection of algal competitors and grazers. The method relies upon measurement and interpretation of pond reflectance spectra spanning from the visible into the near-infrared. Reflectance spectra are acquired every 5 min with a multi-channel, fiber-coupled spectroradiometer, providing monitoring of algal pond conditions with high temporal frequency. The spectra are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed in terms of the absorption and backscatter coefficients of the cultured species, with additional terms accounting for the pigment fluorescence features and for the water-surface reflection of sunlight and skylight. With this method we demonstrate detection of diatoms and the predator Poteriochromonas in outdoor cultures of Nannochloropsis oceanica and Chlorella vulgaris, respectively. Further, the relative strength of these signatures is compared to microscopy and sequencing analysis. Spectroradiometric detection of diatoms is then further assessed on beaker-contained mixtures of Microchloropsis salina with Phaeodactylum tricornutum, Thalassiosira weissflogii, and Thalassiosira pseudonana, respectively, providing an initial evaluation of the sensitivity and specificity of detecting pond competitors.

09 BIOMASS FUELS↗

DOE OSTI2025

Blob velocities and sizes in the Alcator C-Mod scrape-off layer for ohmic and high confinement mode plasmas

An improved time delay estimation method is used to calculate the velocity of cross-field blob motion in the scrape-off layer of Alcator C-Mod for an ohmic and two high confinement (H-mode) plasmas; an edge localized mode free and an enhanced D-alpha H-mode. The gas puff imaging data analysis results are interpreted in the framework of a stochastic model that describes the fluctuations as a super-position of uncorrelated blob-like structures. In all confinement modes investigated, the scrape-off layer is dominated by large amplitude, blob-like filaments moving radially outwards with velocities in the range from 400 to 1000 m/s. Blobs in high confinement mode plasmas have similar velocities and sizes as in ohmic plasma, which is consistent with the close similarity of conditionally averaged burst shapes and frequency spectra for the confinement modes investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Search for soft unclustered energy patterns produced in association with a W or Z boson in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search for a Higgs boson produced in association with a W or Z boson and decaying via a soft unclustered energy pattern (SUEP) is presented. The analysis is based on proton-proton collision data corresponding to an integrated luminosity of 138 fb −1 collected between 2016 and 2018 at the LHC. Final states with a leptonic W or Z boson decay associated with a high multiplicity of low-momentum charged particles are explored for the first time. The results show no significant excess over the standard model background expectation. Limits are set on the production cross section of a Higgs boson that decays to a SUEP, for a range of parameters of the SUEP model. Material is provided to facilitate further interpretation of the results.

CMS↗

DOE OSTI2020

Surface Reactivity of Ag-Modified Ceria to Hydrogen: A Combined Experimental and Theoretical Investigation

We investigate the mechanism of H 2 activation on Ag-modified cerium oxide surfaces, of interest for different catalytic applications. The study is performed on thin epitaxial cerium oxide films, investigated by X-ray photoemission spectroscopy to assess the changes of both the Ag oxidation state and the concentration of Ce 3+ ions, O vacancies, and hydroxyl groups on the surface during thermal reduction cycles in vacuum and under hydrogen exposure. The results are interpreted using density functional theory calculations to model pristine and Ag-modified ceria surfaces. Although the reactivity of ceria toward H 2 oxidation improves when a fraction of Ce cations is substituted with Ag, the concentration of reduced Ce 3+ ions in Ag-modified ceria is found to be lower than in pure ceria under the same conditions. This behavior is observed even though the number of surface oxygen vacancies caused by the thermal treatment under hydrogen exposure is larger for the Ag-modified surface. These results are explained in terms of a change of the oxidation state of the surface Ag, which is able to acquire some of the extra surface electrons created by the oxygen vacancies and the adsorbed hydrogen atoms. Our findings provide new insights into the reactivity of Ag-modified ceria, which has been proposed as a promising alternative to platinum electrodes in electrochemical devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Vertical Resolution Impacts Explicit Simulation of Deep Convection

Abstract The aggregation of tropical convection greatly influences the mean‐state of the atmosphere, altering humidity distributions, total atmospheric radiative cooling, and cloud amounts. Although studies have demonstrated the sensitivity of convective aggregation to horizontal resolution and domain size, few studies have explored the impact of vertical resolution on convective aggregation. Here, we investigate the impact of vertical resolution on simulations of deep convection and convective aggregation using the System for Atmospheric Modeling convection resolving model. We analyze simulations of tropical radiative‐convective equilibrium with varying vertical levels (32, 64, 128, and 256) across small (100 km), medium (700 km) and large (1,500 km) domains. We demonstrate that relative humidity and cloud fraction decrease with increasing vertical resolution as a result of reduced turbulent mixing. Vertical resolution also influences the occurrence of, onset time, and equilibrium intensity of aggregated convection, and also appears to affect the sensitivity of convective aggregation to domain size. Understanding how simulated convection aggregates, as well as its simulated sensitivity to model formulation, is critical for making and interpreting future predictions of global climate change.

Meteorology & Atmospheric Sciences↗

DOE OSTI2022

Decoding the protein–ligand interactions using parallel graph neural networks

Abstract Protein–ligand interactions (PLIs) are essential for biochemical functionality and their identification is crucial for estimating biophysical properties for rational therapeutic design. Currently, experimental characterization of these properties is the most accurate method, however, this is very time-consuming and labor-intensive. A number of computational methods have been developed in this context but most of the existing PLI prediction heavily depends on 2D protein sequence data. Here, we present a novel parallel graph neural network (GNN) to integrate knowledge representation and reasoning for PLI prediction to perform deep learning guided by expert knowledge and informed by 3D structural data. We develop two distinct GNN architectures: $$\hbox {GNN}_{\mathrm{F}}$$ GNN F is the base implementation that employs distinct featurization to enhance domain-awareness, while $$\hbox {GNN}_{\mathrm{P}}$$ GNN P is a novel implementation that can predict with no prior knowledge of the intermolecular interactions. The comprehensive evaluation demonstrated that GNN can successfully capture the binary interactions between ligand and protein’s 3D structure with 0.979 test accuracy for $$\hbox {GNN}_{\mathrm{F}}$$ GNN F and 0.958 for $$\hbox {GNN}_{\mathrm{P}}$$ GNN P for predicting activity of a protein–ligand complex. These models are further adapted for regression tasks to predict experimental binding affinities and $$\hbox {pIC}_{\mathrm{50}}$$ pIC 50 crucial for compound’s potency and efficacy. We achieve a Pearson correlation coefficient of 0.66 and 0.65 on experimental affinity and 0.50 and 0.51 on $$\hbox {pIC}_{\mathrm{50}}$$ pIC 50 with $$\hbox {GNN}_{\mathrm{F}}$$ GNN F and $$\hbox {GNN}_{\mathrm{P}}$$ GNN P , respectively, outperforming similar 2D sequence based models. Our method can serve as an interpretable and explainable artificial intelligence (AI) tool for predicted activity, potency, and biophysical properties of lead candidates. To this end, we show the utility of $$\hbox {GNN}_{\mathrm{P}}$$ GNN P on SARS-Cov-2 protein targets by screening a large compound library and comparing the prediction with the experimentally measured data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Characterization of thermal transport and evolution of Au plasma in ICF experiments by Thomson scattering

Here, this paper demonstrates the capability of optical Thomson scattering (OTS) to measure thermal transport, and provides support to radiation hydrodynamic and kinetic simulations of electron thermal transport and plasma evolution. OTS theory and plasma simulations are applied to the interpretation of experimental measurements of laser-produced plasma from spherical gold targets on the OMEGA laser facility. The dynamical form factor, S($\vec{k}$, ω), of electron density fluctuations that is used in the fitting of Thomson scattering spectra includes ion–ion collisions and effects of non-Maxwellian distribution functions. OTS measurements and their interpretation are consistent with the nonlocal transport model in radiation hydrodynamic simulations as well as with kinetic simulations in the second half of the probe pulse duration. In particular, the reversal of heat transport during cooling is observed to be consistent with simulations, while some discrepancies are noted during the initial heating of the Au targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Nonlinear dynamics of small-scale Alfvén waves

Herein we study the nonlinear evolution of very oblique small-scale Alfvén waves with k ⊥ d i ≳1. At these scales, the waves become significantly compressive, unlike in magnetohydrodynamics, due to the Hall term in the equations. We demonstrate that when frequencies are small compared to the ion gyrofrequency and amplitudes are small compared to unity, no new nonlinear interaction appears due to the Hall term alone at the lowest non-trivial order, even when k ⊥ d i ~1. However, at the second non-trivial order, we discover that the Hall physics leads to a slow but resonant nonlinear interaction between co-propagating Alfvén waves, an inherently three-dimensional effect. Including the effects of finite temperature, finite frequency, and electron inertia, the two-fluid Alfvén wave also becomes dispersive once one or more of k ⊥ ρ s , k ⊥ d e , or k ∥ d i becomes significant: for oblique waves at low β as studied here, this can be at a much smaller scale than d i . We show that the timescale for one-dimensional steepening of two-fluid Alfvén waves is only significant at these smaller dispersive scales, and also derive an expression for the amplitude of driven harmonics of a primary wave. Importantly, both new effects are absent in gyrokinetics and other commonly used reduced two-fluid models. Our calculations have relevance for the interpretation of laboratory Alfvén wave experiments, as well as shedding light on the physics of turbulence in the solar corona and inner solar wind, where the dominant nonlinear interaction between counter-propagating waves is suppressed, allowing these new effects to become important.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Development and preliminary results of 270 GHz microwave forward scattering diagnostic system on the experimental advanced superconducting tokamak (EAST)

To measure localized (intermediate, high) poloidal wavenumber electron density fluctuations, a tangential millimeter-wave collective scattering system has been designed and successfully developed on the experimental advanced superconducting tokamak (EAST). This innovative system employs a 270 GHz mm-wave probe beam, emitted from the mid-plane of Port K and directed towards Port P after passing through a combination of two in-vessel mirrors. Here these two ports are located on the EAST device’s midplane and are 110° apart. The downward scattered signals pass through two in-vessel mirrors, and exit through the P window. The received multi-channel separated scattering signals are arranged along the poloidal direction. This optical arrangement makes the monitored turbulent wave number is poloidal dominant and up to 40 cm −1 . The tangential microwave scattering scheme enables this diagnostic to monitor local density fluctuations, with typically a radial spatial resolution △ R = 5 cm, and a wavenumber resolution of △ k = 0.4 cm −1 . The scattering system underwent comprehensive laboratory testing in 2023, with installation finalized in 2024. The system features steerable launch and receiver optics, allowing remote control to position the scattering volume from normalized radius ρ –0 to the pedestal region on a shot-by-shot basis. Effective experimental data, characterized by distinct off-center spectral peaks, have been successfully obtained in neutral beam-heated plasmas on EAST. The beam tracing forward modeling has been employed for experimental data interpretation. The advanced millimeter-wave scattering system provides fluctuation measurement capability from ion temperature gradient to electron temperature gradient scale on low field side. Preliminary experimental density fluctuation data have been successfully obtained in neutral beam-heated plasmas on EAST. The localized measurement will be used for kinetic turbulence transport numerical simulation validation.

high-k collective scattering↗

DOE OSTI2026

Continuum radiated power density $(P^{\textrm{C}}_{\textrm{rad}})$ and effective charge $(Z_{\textrm{eff}})$ estimates from multi-energy photon-counting measurements

Multi-energy soft x-ray pinhole cameras have been designed, built, calibrated, and operated at Madison symmetric Torus, Alcator C-Mod, and more recently at Tokamak a configuration variable and Tungsten Environment in Steady-State Tokamak (WEST), to measure plasma emission across multiple energy ranges. Here we describe a new methodology to estimate the local continuum radiated power density and the plasma effective charge (Z eff ) directly from photon-counting measurements of the line-free continuum emission (Bremsstrahlung and Radiative Recombination) in several energy bands between 11 and 18 keV. This capability is particularly valuable for confinement systems using metal plasma-facing components, where x-ray losses from interactions with the sputtered wall can represent a significant fraction of the total radiated power (P rad ). The approach leverages a well-characterized detector responsivity, modeled by a complementary error function, and interprets the differential multi-energy measurements between adjacent energy levels through the probability density function of a Gaussian distribution. The implementation of this diagnostic technique is currently under development on the WEST tokamak, aiming at the goal of providing real-time P rad and Z eff measurements during long-pulse operation (up to 1000 s) in the 2026 campaign.

WEST↗