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DOE OSTI2024

Exploring the Tl 2H 2 potential energy surface: A comparative analysis with group 13 systems and experiment

Abstract Thallium chemistry is experiencing unprecedented importance. Therefore, it is valuable to characterize some of the simplest thallium compounds. Stationary points along the singlet and triplet TlH potential energy surface have been characterized. Stationary point geometries were optimized with the CCSD(T)/aug‐cc‐pwCVQZ‐PP method. Harmonic vibrational frequencies were computed at the same level of theory while anharmonic vibrational frequencies were computed at the CCSD(T)/aug‐cc‐pwCVTZ‐PP level of theory. Final energetics were obtained with the CCSDT(Q) method. Basis sets up to augmented quintuple‐zeta cardinality (aug‐cc‐pwCV5Z‐PP) were employed to obtain energetics in order to extrapolate to the complete basis set limits using the focal point approach. Zero‐point vibrational energy corrections were appended to the extrapolated energies in order to determine relative energies at 0 K. It was found that the planar dibridged isomer lies lowest in energy while the linear structure lies highest in energy. The results were compared to other group 13 MH (M = B, Al, Ga, In, and Tl) theoretical studies and some interesting variations are found. With respect to experiment, incompatibilities exist.

Chemistry↗

DOE OSTI2025

Hydrogen Bond Benchmark: Focal‐Point Analysis and Assessment of DFT Functionals

We performed a hierarchical, convergent ab initio benchmark study and systematically analyzed the performance of density functional approximations for describing hydrogen bonds in small neutral, cationic, and anionic complexes, as well as in larger systems involving amide, urea, deltamide, and squaramide moieties. Focal point analyses (FPA), extrapolating to the ab initio limit, were carried out using correlated wave function methods up to CCSDT(Q) for the small complexes and CCSD(T) for the larger systems, together with correlation-consistent Gaussian basis sets up to the complete basis set limit. Optimized geometries and vibrational frequencies were obtained at the CCSD(T) level. The resulting FPA hydrogen-bond energies converge within a few tenths of a kcal mol −1 . These reference data were used to evaluate 60 density functionals (including 12 dispersion-corrected), spanning the local-density approximation (LDA), generalized gradient approximations (GGAs), meta-GGAs, hybrids, meta-hybrids, double-hybrids, and range-separated hybrids. Overall, the meta-hybrid M06-2X provides the best performance for both hydrogen bond energies and geometries, while the dispersion-corrected GGAs BLYP-D3(BJ) and BLYP-D4 also yield accurate hydrogen-bond data and can serve as cost-effective options for studying large and complex systems.

coupled cluster theory↗

DOE OSTI2024

Search for charged-lepton flavor violation in Υ(2S) → ℓ∓τ± (ℓ = e, μ) decays at Belle

Abstract We report a search for the charged-lepton flavor violation in Υ(2S) →ℓ ∓ τ ± (ℓ=e, μ) decays using a 25 fb −1 Υ(2S) sample collected by the Belle detector at the KEKBe + e − asymmetric-energy collider. We find no evidence for a signal and set upper limits on the branching fractions ($$ \mathcal{B} $$ B ) at 90% confidence level. We obtain the most stringent upper limits:$$ \mathcal{B} $$ B (Υ(2S)→ μ ∓ τ ± )<0.23×10 −6 and$$ \mathcal{B} $$ B (Υ(2S)→ e ∓ τ ± )<1.12×10 −6 .

Physics↗

DOE OSTI2023

Search for new phenomena in final states with photons, jets and missing transverse momentum in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for new phenomena has been performed in final states with at least one isolated high-momentum photon, jets and missing transverse momentum in proton– proton collisions at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV. The data, collected by the ATLAS experiment at the CERN LHC, correspond to an integrated luminosity of 139 fb –1 . The experimental results are interpreted in a supersymmetric model in which pair-produced gluinos decay into neutralinos, which in turn decay into a gravitino, at least one photon, and jets. No significant deviations from the predictions of the Standard Model are observed. Upper limits are set on the visible cross section due to physics beyond the Standard Model, and lower limits are set on the masses of the gluinos and neutralinos, all at 95% confidence level. Visible cross sections greater than 0.022 fb are excluded and pair-produced gluinos with masses up to 2200 GeV are excluded for most of the NLSP masses investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

An Analysis of FPGA LUT Bias and Entropy for Physical Unclonable Functions

Process variations within Field Programmable Gate Arrays (FPGAs) provide a rich source of entropy and are therefore well-suited for the implementation of Physical Unclonable Functions (PUFs). However, careful considerations must be given to the design of the PUF architecture as a means of avoiding undesirable localized bias effects that adversely impact randomness, an important statistical quality characteristic of a PUF. Here in this paper, we investigate a ring-oscillator (RO) PUF that leverages localized entropy from individual look-up table (LUT) primitives. A novel RO construction is presented that enables the individual paths through the LUT primitive to be measured and isolated at high precision, and an analysis is presented that demonstrates significant levels of localized design bias. The analysis demonstrates that delay-based PUFs that utilize LUTs as a source of entropy should avoid using FPGA primitives that are localized to specific regions of the FPGA, and instead, a more robust PUF architecture can be constructed by distributing path delay components over a wider region of the FPGA fabric. Compact RO PUF architectures that utilize multiple configurations within a small group of LUTs are particularly susceptible to these types of design-level bias effects. The analysis is carried out on data collected from a set of identically designed, hard macro instantiations of the RO implemented on 30 copies of a Zynq 7010 SoC.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Search for the rare decay of the W boson into a pion and a photon in proton-proton collisions at $ \sqrt{s}$=13TeV

A search is performed for the rare decay W ± → π ± γ in proton-proton collisions at s = 13 TeV . Data corresponding to an integrated luminosity of 137 fb - 1 were collected during 2016 to 2018 with the CMS detector. This analysis exploits a novel search strategy based on W boson production in top quark pair events. An inclusive search for the W ± → π ± γ decay is not optimal at the LHC because of the high trigger thresholds. Instead, a trigger selection is exploited in which the W boson originating from one of the top quarks is used to tag the event in a leptonic decay. The W boson emerging from the other top quark is used to search for the W ± → π ± γ signature. Such decays are characterized by an isolated track pointing to a large energy deposit, and by an isolated photon of large transverse momentum. The presence of b quark jets reduces the background from the hadronization of light-flavor quarks and gluons. The W ± → π ± γ decay is not observed. An upper exclusion limit is set to this branching fraction, corresponding to 1.50 × 10 - 5 at 95% confidence level, whereas the expected upper exclusion limit is 0.85 - 0.29 + 0.52 × 10 - 5 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Slope-Aspect Induced Climate Differences Influence How Water Is Exchanged Between the Land and Atmosphere

Cross-slope climate differences in the midlatitudes are ecologically important, and impact vegetation-mediated water balance between the earth surface and the atmosphere. We made high-resolution in situ observations of air temperature, relative humidity, soil moisture, insolation, and sap velocity observations on 14 Pacific madrone trees (Arbutus menziesii) spanning adjacent north and south slopes at the University of California's Angelo Coast Range Reserve. To understand the cross-slope response of sap velocity, a proxy for transpiration, to microclimate, we modeled the sap velocity on each slope using a transpiration model driven by ambient environment and parameterized with a Markov Chain Monte Carlo parameter estimation process. The results show that trees on opposing slopes do not follow a shared pattern of physiological response to transpiration drivers. This means that the observed sap velocity differences are not due entirely to observed microclimate differences, but also due to population-level physiological differences, which indicates acclimation to inhabited microclimate. While our present data set and analytical tools do not identify mechanisms of acclimation, we speculate that differing proportions of sun-adapted and shade-adapted leaves, differences in stomatal regulation, and cross-slope root zone moisture differences could explain some of the observed and modeled differences.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Component Assessment of the Electric Transmission Grid to Hurricanes

The increased frequency and intensity of extreme weather events from climate change necessitates understanding impacts on critical infrastructure, particularly electrical transmission grids. One of the foundational concepts of a grid's resilience is its robustness to extreme weather events, such as hurricanes. Resilience of the electric grid to high wind speeds is predicated upon the location and physical characteristics of the system components. Previous modeling assessments of electric grid failure were done at the systems level with assumptions on location and type of specific components. To facilitate more explicit adaptation metrics, accurate component-level information is needed. In this study, we build and utilize a data set of location, physical characteristics, and age of transmission structures for nine counties in the Florida Panhandle. These component characteristics were then simulated for failure under a variety of scenarios using fragility curves. Eight hurricanes were modeled using Hazus from the Federal Emergency Management Administration and the resulting impact to the network was assessed. The network was generated using the transmission lines and towers, showing increasing impacts to network efficiency with larger storms. Although modern transmission structures are built under the more stringent extreme wind loading construction standards, the prevalence of older, wooden transmission structures throughout the region poses a substantial risk to reliable electricity transmission during tropical cyclone events from the Gulf of Mexico.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Profile observations of the Arctic atmospheric boundary layer with the BELUGA tethered balloon during MOSAiC

During the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition, the Balloon-bornE moduLar Utility for profilinG the lower Atmosphere (BELUGA) was deployed from an ice floe drifting in the Fram Strait from 29 June to 27 July 2020. The BELUGA observations aimed to characterize the cloudy Arctic atmospheric boundary layer above the sea ice using a modular setup of five instrument packages. The in situ measurements included atmospheric thermodynamic and dynamic state parameters (air temperature, humidity, pressure, and three-dimensional wind), broadband solar and terrestrial irradiance, aerosol particle microphysical properties, and cloud particle images. In total, 66 profile observations were collected during 33 balloon flights from the surface to maximum altitudes of 0.3 to 1.5 km. The profiles feature a high vertical resolution of 0.01 m to 1 m, including measurements below, inside, and above frequently occurring low-level clouds. This publication describes the balloon operations, instruments, and the obtained data set. We invite the scientific community for joint analysis and model application of the freely available data on PANGAEA.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC, SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM, WHBB, MB-pol, MB-UCB) in reproducing high-level ab initio benchmark values, CCSD(T) or MP2 at the complete basis set (CBS) limit for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25. By including a large range of cluster sizes having dissimilar hydrogen bonding networks, we obtain an understanding of how these potentials perform for different hydrogen bonding arrangements that are mostly outside of their parameterization range. While it is appropriate to compare the results of ab initio based many-body potentials directly to the electronic binding energies (D e 's), the pairwise additive ones are compared to the enthalpies at T = 298 K, ΔH(298 K), as the latter class of force fields are parametrized to reproduce enthalpies (implicitly accounting for zero-point energy corrections) rather than binding energies. We find that all pairwise additive potentials considered overestimate the reference ΔH values for the n = 2–25 clusters by >13%. For the water dimer (n = 2) in particular, the errors are in the range 83–119% for the pairwise additive potentials studied since these are based on an effective rather than the true 2-body interaction specifically designed as a means of partially accounting for the missing many-body terms. This stronger 2-body interaction is achieved by an enhanced monomer dipole moment that mimics its increase from the gas phase monomer to the condensed phase value. Indeed, for cluster sizes n ≥ 4 the percent deviations become slightly smaller (albeit all exceeding 13%). In contrast, we find that the many-body potentials perform more accurately in reproducing the electronic binding energies (D e 's) throughout the entire cluster range (n = 2–25), all reproducing the ab initio benchmark binding energies within ±7% of the respective CBS values. We further assess the ability of a subset of the many-body potentials (MB-UCB, q-AQUA, MB-pol, and TTM2.1-F) to also reproduce the magnitude of the ab initio many-body energy terms for water cluster sizes n = 7, 10, 16 and 17. The potentials show an overall good agreement with the available benchmark values. However, we identify characteristic differences upon comparing the many-body terms at both the ab initio-optimized geometries and the respective potential-optimized geometries to the reference ab initio values. Additionally, by applying this analysis to a wide range of cluster sizes, trends in the MBE of the potentials with increasing cluster size can be identified. Finally, in an attempt to draw a parallel between the pairwise additive and many-body potentials, we report the analysis of the individual molecular dipole moments for water clusters with 1 to ~4 solvation shells with the TTM2.1-F potential. We find that the internally solvated water molecules have in general a larger molecular dipole moment ranging from 2.6–3.0 D. This justifies the use of an enhanced, with respect to the gas-phase value, molecular dipole moment for the pairwise additive potentials, which is intended to fold in the many body terms into an effective (enhanced) pairwise interaction through the choice of the charges. These results have important implications for the development of future generations of efficient, transferable, and highly accurate classical interaction potentials in both the pairwise additive and many-body categories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

X-Ray Microtomography Measurements of Coevolving Particle Size and Shape

This study measures simultaneous changes in particle size and shape during grain crushing and proposes quantitative metrics to track their coevolving statistical distribution. Idealized granular materials with widely different initial particle shapes (i.e., spheres, quasi-ellipsoids, plates, and rods) are compressed oedometrically at vertical stress levels sufficient to induce particle breakage. X-ray microtomography and digital image analysis are then used to track changes in particle-scale characteristics. The observations indicate that more irregular particles tend to exhibit a higher degree of breakage compared to more spherical grains subjected to an equivalent stress level. Despite these differences, the measurements also indicate that all the tested particle sets approach a common attractor (expressed in terms of aspect ratio, flatness, and elongation), regardless of their initial morphology. A new shape evolution index is proposed to quantify such trends. With this new metric, it is shown that in all the tested materials, the particle shape evolves faster than size, especially for the more regular morphologies, thus implying that the shape tends to reach its attractor point before the grading reaches its ultimate particle size distribution. Furthermore, this finding underpins an ultimate stage of crushing-driven compression that occurs with particle size reduction but minimal shape changes (i.e., self-replicating shapes due to fractures).

Oedometric compression↗

DOE OSTI2021

Model validation for inferred hot-spot conditions in National Ignition Facility experiments

Progress toward ignition requires accurately diagnosing current conditions and assessing proximity metrics for implosion experiments on the National Ignition Facility. Hot-spot conditions are not directly measured, but rather inferred, often using simple 0- and 1D models [P. Patel et al., Phys. Plasmas 27, 050901 (2020)]. In this work, we present a detailed accuracy validation exercise using a set of ~20,000 2D simulations encompassing a variety of performance and degradation levels. We find good agreement between the model-inferred pressure and the simulated burn-weighted pressure at peak neutron production and also present results on the precision of inferred quantities using a Markov-Chain Monte Carlo algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Direct measurement of microwave loss in Nb films for superconducting qubits

Niobium films are a key component in modern two-dimensional superconducting qubits, yet their contribution to the total qubit decay rate is not fully understood. The presence of different layers of materials and interfaces makes it difficult to identify the dominant loss channels in present two-dimensional qubit designs. In this paper, we present the study that directly correlates measurements of RF losses in such films to material parameters by investigating a high-power impulse magnetron sputtered (HiPIMS) film atop a three-dimensional niobium superconducting radio frequency (SRF) resonator. By using a 3D SRF structure, we are able to isolate the niobium film loss from other contributions. Our findings indicate that microwave dissipation in the HiPIMS-prepared niobium films, within the quantum regime, resembles that of record-high intrinsic quality factor of bulk niobium SRF cavities, with lifetimes extending into seconds. Microstructure and impurity level of the niobium film do not significantly affect the losses. These results set the scale of microwave losses in niobium films and show that niobium losses do not dominate the observed coherence times in present two-dimensional superconducting qubit designs, instead highlighting the dominant role of the dielectric oxide in limiting the performance. We can also set a bound for when niobium film losses will become a limitation for qubit lifetimes.

Abdisatarov, B.↗

DOE OSTI2021

Scheduling strategies for the ESPRESSO follow-up of TESS targets

ABSTRACT Radial-velocity follow-up of stars harbouring transiting planets detected by TESS is expected to require very large amounts of expensive telescope time in the next few years. Therefore, scheduling strategies should be implemented to maximize the amount of information gathered about the target planetary systems. We consider myopic and non-myopic versions of a novel uniform-in-phase scheduler, as well as a random scheduler, and compare these scheduling strategies with respect to the bias, accuracy and precision achieved in recovering the mass and orbital parameters of transiting and non-transiting planets. This comparison is carried out based on realistic simulations of radial-velocity follow-up with ESPRESSO of a sample of 50 TESS target stars, with simulated planetary systems containing at least one transiting planet with a radius below 4R⊕. Radial-velocity data sets were generated under reasonable assumptions about their noise component, including that resulting from stellar activity, and analysed using a fully Bayesian methodology. We find the random scheduler leads to a more biased, less accurate, and less precise, estimation of the mass of the transiting exoplanets. No significant differences are found between the results of the myopic and non-myopic implementations of the uniform-in-phase scheduler. With only about 22 radial velocity measurements per data set, our novel uniform-in-phase scheduler enables an unbiased (at the level of 1 per cent) measurement of the masses of the transiting planets, while keeping the average relative accuracy and precision around 16 per cent and 23 per cent, respectively. The number of non-transiting planets detected is similar for all the scheduling strategies considered, as well as the bias, accuracy and precision with which their masses and orbital parameters are recovered.

Cabona, L.↗

DOE OSTI2022

Construction of bias-preserving operations for pair-cat codes

Fault-tolerant quantum computation with depolarization error often requires demanding error threshold and resource overhead. If the operations can maintain high noise bias—dominated by dephasing error with small bit-flip error—we can achieve hardware-efficient fault-tolerant quantum computation with a more favorable error threshold. Distinct from two-level physical systems, multilevel systems (such as harmonic oscillators) can achieve a desirable set of bias-preserving quantum operations while using continuous engineered dissipation or Hamiltonian protection to stabilize to the encoding subspace. For example, cat codes stabilized with driven-dissipation or Kerr nonlinearity can possess a set of bias-preserving gates while continuously correcting bosonic dephasing error. However, cat codes are not compatible with continuous quantum error correction against excitation loss error, because it is challenging to continuously monitor the parity to correct photon loss errors. In this work, we generalize the bias-preserving operations to pair-cat codes, which can be regarded as a multimode generalization of cat codes, to be compatible with continuous quantum error correction against both bosonic loss and dephasing errors. In conclusion, our results open the door towards hardware-efficient robust quantum information processing with both bias-preserving operations and continuous quantum error correction simultaneously correcting bosonic loss and dephasing errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Search for the leptonic decays D * + → e + ν e and D * + → μ + ν μ

We present the first search for the leptonic decays D * + → e + ν e and D * + → μ + ν μ by analyzing a data sample of electron-positron collisions recorded with the BESIII detector at center-of-mass energies between 4.178 and 4.226 GeV, corresponding to an integrated luminosity of 6.32 fb − 1 . No significant signal is observed. The upper limits on the branching fractions for D * + → e + ν e and D * + → μ + ν μ are set to be 1.1 × 10 − 5 and 4.3 × 10 − 6 at 90% confidence level, respectively. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2024

Robust Restoration From Cyber-Physical Attacks in Active Distribution Grids With Grid-Edge IBRs

The inverter-based resources (IBRs) have enabled the integration of renewable energy at the grid edge with enhanced control capabilities to support the reliable operation of power grids. Different control frameworks, such as hierarchical or distributed architecture, have been proposed with the expansion of cyber networks for real-time monitoring and control. This evolution of critical infrastructure into cyber-physical systems also brings more vulnerabilities for the broadened attack surfaces, and significantly increases the possibility of physical system failures or outages caused by cyberattacks. Among tremendous efforts in the defense-in-depth approach, it remains challenging to provide prompt detection and accurate location of attack entry points or paths. Therefore, the prevailing restoration framework may struggle to fully consider the cyber-physical interdependence, successfully isolate the compromised cyber and physical components, and safely recover the systems without the potential risks leading to secondary outages. This paper is motivated to develop a cyber-physical restoration framework for distribution grids to recover from cyber attacks by harnessing grid-edge IBRs. The framework is first built on the operational guidelines of IBRs considering the compromised cyber layer. Then, an ambiguity set is established to represent the uncertainty of attack scenarios and their possibility levels. Next, a distributionally robust optimization model is developed to provide the optimal load restoration strategy across all scenarios. The effectiveness of the proposed model is demonstrated through various use cases on the modified IEEE 13-node and 123-node test systems. Finally, simulation results demonstrate the effectiveness and advancement of developed post-attack restoration strategies.

Cybersecurity↗

DOE OSTI2020

Hemiptera phylogenomic resources: Tree‐based orthology prediction and conserved exon identification

Abstract High‐throughput sequencing of transcriptomes and targeted genomic regions are advancing our knowledge of The Tree of Life. Building phylogenies with regions of the genome requires 1‐to‐1 orthologue resources of genes and noncoding loci. One organismal group that has received little attention in this area is the Hemiptera, the fifth largest insect order represented by ~103,590 named species. Here, we present a set of 3,872 Hemiptera 1‐to‐1 orthogroups based on tree‐based orthology inference of eight Hemiptera species with publicly available genome sequences. We also estimate a set of 406 orthologous exons with similar mRNA splice sites that can be used for Sanger sequencing and develop enrichment probes for targeted genome sequencing for phylogenomic inference. We show this novel set of orthologues is informative at the protein, coding sequence and exon molecular levels and provides robust branch support in both gene tree–species tree methods and concatenated sequence phylogenies. In addition, we demonstrate the utility of these loci to resolve relationships in whiteflies, Bemisia tabaci , a large species complex with few phylogenomic resources. Last, we compare our Hemiptera phylogeny with previously published phylogenies and other orthologue databases, while providing suggestions on further improvement to this phylogenomic resource.

Owen, Christopher L.↗