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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Status of Lattice QCD Determination of Nucleon Form Factors and Their Relevance for the Few-GeV Neutrino Program

Calculations of neutrino–nucleus cross sections begin with the neutrino–nucleon interaction, making the latter critically important to flagship neutrino oscillation experiments despite limited measurements with poor statistics. Alternatively, lattice quantum chromodynamics (LQCD) can be used to determine these interactions from the Standard Model with quantifiable theoretical uncertainties. Recent LQCD results of g A are in excellent agreement with data, and results for the (quasi-)elastic nucleon form factors with full uncertainty budgets are expected within a few years. We review the status of the field and LQCD results for the nucleon axial form factor, F A ( Q 2 ), a major source of uncertainty in modeling sub-GeV neutrino–nucleon interactions. Results from different LQCD calculations are consistent but collectively disagree with existing models, with potential implications for current and future neutrino oscillation experiments. We describe a road map to solidify confidence in the LQCD results and discuss future calculations of more complicated processes, which are important to few-GeV neutrino oscillation experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

M3SF-25LL010302052 - Radionuclide Interaction with Hydrothermally Altered Repository Materials

This progress report (Level 3 Milestone Number M3SF-25LL010302052) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline Host Rock Properties & Processes - LLNL Number SF-25LL01030205. Observed changes in radionuclide sorption after bentonite/clay heating have implications for radionuclide diffusive transport through engineered barriers and must be considered when designing waste disposal repositories. Recent research performed at Los Alamos National Laboratory (LANL) has provided key insights regarding the hydrothermal alteration behavior of bentonite backfill in the presence of repository materials (steel, concrete, etc.). We are examining how this mineral alteration affects retardation behavior of a suite of radionuclides of interest to repository performance assessment. Sorption experiments and data analysis for 233 U were initiated in FY24 following earlier experiments performed on 243 Am, 90 Sr, 137 Cs. In FY25, we completed the 233 U study and initiated and completed a study of 237 Np sorption. Below, we summarize the results and potential impacts of hydrothermal alteration on radionuclide retardation and assess the importance of this process to radionuclide migration from a GHRDC. We also use statistical tools (i.e. PCA) to help us determine the major drivers in affecting changes in measured Kd values induced by hydrothermal alteration. These experiments also allow us to test the predictive ability of our component additivity approach to surface complexation and ion exchange. Our guiding hypothesis is that a robust surface complexation/ion exchange model and associated database can effectively predict changes in radionuclide sorption behavior resulting from the hydrothermal alteration of mineralogy in a repository near field. In November 2024 the paper “Selenium interaction with iron minerals: Quantitative comparison of sorption and coprecipitation impacts on mobility” was published in Applied Geochemistry. A short update of results to date is presented below. In FY25, we also actively supported the DITUSC project, which is part of the EURADII initiative, as associate partners. We are executing the Migration2025 conference and support associated the NEA-TDB and Thermochimie workshops that will provide critical international engagements and develop consensus and synergy in thermodynamics as it relates to supporting the US nuclear waste repository program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Anisotropic Thermal Transport in Quasi-2D Ruddlesden-Popper Hybrid Perovskite Superlattices

Two-dimensional hybrid metal-halide perovskites (2D-MHPs) have emerged as important solution-processed semiconductors with favorable optical and electronic properties for diverse applications in photovoltaics, optoelectronics, and spintronics. The quasi-2D layered structures, featuring large acoustic impedance mismatches between the organic and inorganic sublattices, are expected to result in distinct and anisotropic thermal transport properties along the cross-plane and in-plane directions. Here, we introduce transducer-free vibrational-pump-visible-probe (VPVP) approaches that enable accurate quantification of anisotropic thermal transport properties in various archetypical single-crystalline 2D-MHPs. Specifically, using VPVP spectroscopy and VPVP microscopy, we measure the anisotropic thermal diffusivities of 2D-MHPs with systematically varied Pb-I octahedral layer thicknesses, as well as organic spacer types and lengths, revealing how these structural parameters alter the cross-plane and in-plane thermal transport properties in distinct ways. While diffuse interface scattering plays an important role in dictating cross-plane thermal transport, in-plane thermal transport is primarily determined by phonon transport within interconnected inorganic layers. Density functional theory incorporating four-phonon scatterings provides further insight into the low thermal conductivity and modest thermal conduction anisotropy in 2D-MHPs. Our work demonstrates a new all-optical and noncontact method, which requires minimal sample preparation and allows direct visualization of cross-plane and in-plane thermal transport, potentially compatible with sample environments. The demonstrated VPVP approaches can advance understanding of thermal transport in 2D-MHPs as well as wide-ranging hybrid and polymeric semiconductors beyond 2D-MHPs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Analysis of backwash settings to maximize net water production in an engineering-scale ultrafiltration system for water reuse

Ultrafiltration (UF) has been widely utilized as water pretreatment for different applications especially in water reuse. The UF system operation is characterized by a filtration phase, where particles accumulate on the membrane surface resulting in an increase in the transmembrane pressure (TMP) and a cleaning phase, where foulants are removed through cleaning cycles including physical backwash and chemical-enhanced backwash (CEB). In this study, data from an engineering-scale UF system treating reclaimed wastewater were used to assess the impact of backwashing on the filtration process. TMP backwash trigger, backwash duration, and CEB frequency were purposely varied for a cycle-by-cycle investigation on the net water production, water recovery, initial operating TMP, and filtration cycle duration. As the TMP backwash trigger was varied between 62 and 145kPa, the maximum net water production (63 m 3 /d) was achieved at 103kPa and water recovery remained relatively constant at approximately 92%. Backwash durations of 45, 65, and 85s were performed where both net water production and water recovery yielded similar results (~63 m 3 /d and ~ 91%) compared with 103kPa TMP backwash trigger. The CEB frequency was also lowered from one every three backwashes (1/3) to 1/6 and 1/12 and resulted in decreased net water production and water recovery while the initial TMP increased. Interestingly, the total number of CEBs remained approximately constant regardless of their frequency. In conclusion, results suggest that CEB is an important fouling control process to maximize water production.

42 ENGINEERING↗
DOE OSTI2024

Developing And Scaling an OpenFOAM Model to Study Turbulent Flow in a HFIR Coolant Channel

Improving the understanding of how computational fluid dynamics (CFD) direct numerical simulations (DNS) of flows in the High Flux Isotope Reactor (HFIR) perform when run in parallel using the high performance computing (HPC) platform Summit at the Oak Ridge Leadership Computing Facility (OLCF) is of particular importance to boost the computational tools used to support HFIR conversion to low enriched fuel (LEU). Evaluation of scaling performance was driven by the increasing importance of graphics processing unit (GPU) usage in HPC, which is becoming the standard for modern supercomputers such as Summit. The desired results are to obtain a strong positive correlation between the computational resources dedicated to a problem and the relative speed-up of the simulation in comparison to a benchmark. This capability will allow substantially improvement in HFIR flow analytical capabilities, specifically when predicting turbulence properties at high Reynolds numbers. The study leverages previous simulation results performed with code PHASTA (finite element) on HPC platforms Cori (NERSC) and Theta (ALCF) [1] with computing options provided in the computing platform OpenFOAM (finite volume) at OLCF. Transitioning from PHASTA to OpenFOAM will (1) eliminate dependence on third-party software for mesh generation and manipulation, (2) reduce resource needs by employing modern architectures, and (3) build expertise for future modeling of HFIR-specific problems like heat transfer in involute geometry, entrance effects, flow structure in channel corners, and so on—all important issues when defining the available thermal margins in the transition to LEU. CPUs and GPUs differ significantly in their architecture and utilization, as discussed in the literature [2]. The most important differences are in the approach to computations and their memory. A single GPU contains a large quantity of cores, enabling it to perform with a much higher throughput than a CPU, but execution requires a different approach. GPU codes execute instructions using the Single-Instruction Multiple-Thread (SIMT) approach in which a single instruction is used for groups of threads called warps. A warp typically consists of 32 threads which must execute the same set of instructions, although on separate threads. Alternately, a CPU has far fewer cores that are much more flexible in their operation, excelling at quickly performing more complex serial computations. This is why GPUs have greater throughput when properly utilized. The second important difference is seen when comparing their memory spaces. Limited memory allocations and CPU–GPU communications cause a significant bottleneck in GPU-accelerated programs. Further study was required to properly take advantage of GPU resources. A comprehensive analysis of code performance and the model-specific features of turbulence constitutes the core of this work. In this study, a DNS simulation of HFIR channel turbulence was performed with the finite volume CFD code OpenFOAM v2112 and CUDA v11.0 on Red Hat Enterprise Linux v8.2. The OpenFOAM installation had AMGx integrated to enable GPU acceleration and utilizes the PETSc4FOAM library. The computational resources and the problem size were scaled on CPU and CPU + GPU architectures to gain a better understanding of the performance of a DNS problem on modern computing hardware. The study aimed to analyze the scaling of the code exclusively on CPUs and then to examine the scaling of the codes with GPU acceleration enabled. Scaling studies included CPU and GPU acceleration on a mesh of varying resolution to analyze the impact of problem size relative to computational resources. In the course of preparing the GPU configuration on Summit, mainly using the AMGX solvers, difficulties were encountered stemming from constant changes resulting from extensive ongoing development activities and the changing environment. This resulted in the inability to complete the GPU portion of the work. The code was compiled and tested, but production runs to assess acceleration were not performed because the used discretional compute time allocation expired as year-end approached. The Summit HPC platform is scheduled for decommissioning in 2024, making it unattractive for future use with Nvidia-based GPUs. Therefore, the work will be moved onto NERSC machines in FY24. An application was prepared and submitted, and sufficient node-hours were awarded to continue the research in the next calendar year. This report summarizes work performed thus far, which mostly focused on CPU OpenFOAM computing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Excited-State Dynamics of All the Mono-cis and the Major Di-cis Isomers of β-Apo-8′-Carotenal as Revealed by Femtosecond Time-Resolved Transient Absorption Spectroscopy

Cis isomers of carotenoids play important roles in light harvesting and photoprotection in photosynthetic bacteria, such as the reaction center in purple bacteria and the photosynthetic apparatus in cyanobacteria. Carotenoids containing carbonyl groups are involved in efficient energy transfer to chlorophyll in light-harvesting complexes, and their intramolecular charge–transfer (ICT) excited states are known to be important for this process. Previous studies, using ultrafast laser spectroscopy, have focused on the central-cis isomer of carbonyl-containing carotenoids, revealing that the ICT excited state is stabilized in polar environments. However, the relationship between the cis isomer structure and the ICT excited state has remained unresolved. In this study, we performed steady-state absorption and femtosecond time-resolved absorption spectroscopy on nine geometric isomers (7-cis, 9-cis, 13-cis, 15-cis, 13′-cis, 9,13′-cis, 9,13-cis, 13,13′-cis, and all-trans) of β-apo-8′-carotenal, whose structures are well-defined, and discovered correlations between the decay rate constant of the S1 excited state and the S0−S1 energy gap, as well as between the position of the cis-bend and the degree of stabilization of the ICT excited state. Our results demonstrate that the ICT excited state is stabilized in polar environments in cis isomers of carbonyl-containing carotenoids and suggest that the position of the cis-bend plays an important role in the stabilization of the excited state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Orientation-selected micro-pillar compression of additively manufactured 316L stainless steels: Comparison of as-manufactured, annealed, and proton-irradiated variants

In this work, irradiation response and deformation mechanisms of additively manufactured (AM) 316L stainless steel were studied by atomic scale characterization and micro-pillar compression. The AM 316L stainless steels were fabricated by direct energy deposition, a laser-based additive manufacturing process. Irradiation with 2 MeV protons at 360°C was performed to create ~1.8 displacements-per-atom (dpa) damage in AM 316L. Deformation behaviors of the as-manufactured, annealed, and proton-irradiated variants were studied, focusing on the effects of manufacturing-induced pores, residual stress, and irradiation-introduced defects (dislocation loops and voids). Micro-pillars were prepared from grains of pre-selected orientation, avoiding contributions of grain boundaries and allowing determination of resolved shear stress on {111} glide planes. Transmission electron microscopy was used to characterize the pre- and post-deformation microstructure. It was found that in the as-manufactured alloy variant, moving dislocations were the major deformation carrier, with noticeable blocking by fabrication-induced pores, In the annealed variant, hardness was reduced, and deformation was also accomplished by dislocation gliding. In the proton-irradiated variant, significant twinning was observed. Comparing measured resolved shear stress and predicted critical stress for dislocation dissociation, we conclude that irradiation hardening became high enough to activate twinning. Therefore, the deformation mechanism changes from dislocation gliding to twinning. The study is important for both processing optimization and performance evaluation of AM alloys for reactor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Variation in hyphal production rather than turnover regulates standing fungal biomass in temperate hardwood forests

Abstract Soil fungi link above‐ and belowground carbon (C) fluxes through their interactions with plants and contribute to C and nutrient dynamics through the production, turnover, and activity of fungal hyphae. Despite their importance to ecosystem processes, estimates of hyphal production and turnover rates are relatively uncommon, especially in temperate hardwood forests. We sequentially harvested hyphal ingrowth bags to quantify the rates of Dikarya (Ascomycota and Basidiomycota) hyphal production and turnover in three hardwood forests in the Midwestern United States, where plots differed in their abundance of arbuscular (AM)‐ vs. ectomycorrhizal (ECM)‐associated trees. Hyphal production rates increased linearly with the percentage of ECM trees and annual production rates were 66% higher in ECM‐ than AM‐dominated plots. Hyphal turnover rates did not differ across the mycorrhizal gradient (plots varying in their abundance of AM vs. ECM trees), suggesting that the greater fungal biomass in ECM‐dominated plots relates to greater fungal production rather than slower fungal turnover. Differences in hyphal production across the gradient aligned with distinctly different fungal communities and activities. As ECM trees increased in dominance, fungi inside ingrowth bags produced more extracellular enzymes involved in degrading nitrogen (N)‐bearing relative to C‐bearing compounds, suggesting greater fungal (and possibly plant) N demand in ECM‐dominated soils. Collectively, our results demonstrate that shifts in temperate tree species composition that result in changes in the dominant type of mycorrhizal association may have strong impacts on Dikarya hyphal production, fungal community composition and extracellular enzyme activity, with important consequences for soil C and N cycling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Enrichment of Phosphates, Lead, and Mixed Soil–Organic Particles in INPs at the Southern Great Plains Site

Ice nucleating particles (INPs) are rare particles that initiate primary ice formation, a critical step required for subsequent important cloud microphysical processes that ultimately govern cloud phase and cloud radiative properties. Laboratory studies have found that organic-rich dusts, such as those found in soils, are more efficient INPs compared to mineral dust. However, the atmospheric relevance of these organic-rich dusts are not well understood, particularly in regions with significant agricultural activity. The Agricultural Ice nuclei at the Southern Great Plains field campaign (AGINSGP) was conducted in rural Oklahoma to investigate how soil dusts contribute to INP populations in the Great Plains. We present chemical characterization of ambient and ice crystal residual particles from a single day of sampling, using single particle mass spectrometry (SPMS) and scanning microscopy. Ambient particles were primarily carbonaceous or secondary aerosol, while the fraction of dust particles was higher in the residual particles. We also observed an unusual particle type consisting of a carbonaceous core mixed with dust fragments on the surface, which was found in higher proportion in residuals. Dust particles measured during residual sampling contained greater proportions of phosphate $(^{63}\text{PO}^-_2$ and $^{79}\text{PO}^-_3)$ and lead ( 206 Pb + ). Strong sulfate signals were not seen in the residual dust particles measured by the SPMS, while nitrate was slightly depleted relative to ambient dust. This study shows that organic-rich soils may be important contributors to the ambient INP population in agricultural regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Dataset for "Enrichment of phosphates, lead, and mixed soil-organic particles in INPs at the Southern Great Plains site"

Ice nucleating particles (INPs) are rare particles that initiate primary ice formation, a critical step required for subsequent important cloud microphysical processes that ultimately govern cloud phase and cloud radiative properties. Laboratory studies have found that organic-rich dusts, such as those found in soils, are more efficient INPs compared to mineral dust. However, the atmospheric relevance of these organic-rich dusts are not well understood, particularly in regions with significant agricultural activity. The Agricultural Ice nuclei at the Southern Great Plains field campaign (AGINSGP) was conducted in rural Oklahoma to investigate how soil dusts contribute to INP populations in the Great Plains. We present chemical characterization of ambient and ice crystal residual particles from a single day of sampling using single particle mass spectrometry (SPMS) and scanning microscopy. Ambient particle concentrations were primarily carbonaceous or secondary aerosol, while dust particles were enhanced in the residual particles. Dust particles measured during residual sampling contained elevated signals for phosphate ($^{63}$PO$_2^-$ and $^{79}$PO$_3^-$) and lead ($^{208}$Pb$_2^+$). Nitrate was slightly depleted relative to ambient dust, and strong sulfate signals were not seen in the residual particles measured by the miniSPLAT. The residual and ambient particles measured by the miniSPLAT were approximately the same size, though this may be a reflection of the SPMS size-dependent transmission efficiency and not that of physical truth. This study shows that organic-rich soils may be important contributors to the ambient INP population in agricultural regions.

Cornwell, Gavin C↗
DOE OSTI2025

Evaluation of Marine Boundary Layer Clouds Over the Northeast Pacific During the CSET Campaign in E3SM Version 2

It is still challenging to reproduce marine boundary layer (MBL) clouds well in large-scale models despite their importance to the Earth's radiation budget and hydrological cycle. This study evaluates representation of the MBL and clouds in the Energy Exascale Earth System Model (E3SM) version 2. This study compares the E3SM simulation results with remote sensing and reanalysis data during the Cloud System Evolution in the Trades (CSET) field campaign to better understand the stratocumulus-to-cumulus cloud transition (SCT) over the northeast Pacific. E3SM results are extracted along the CSET Lagrangian trajectories. The comparison shows that the E3SM simulation applying horizontal wind nudging performs well in reproducing thermodynamic variables of the MBL and evolution trends of cloud variables along the trajectories. However, substantial overestimations of aerosol and cloud drop number (N d ) are observed, which is explained as an issue with version 2 of the model. Cloud fraction (CF) does decrease from the Californian coast to Hawaii in the E3SM simulation, but most CF values indicate either an overcast or almost clear sky, which differs from satellite and reanalysis data. The effect of N d overestimation on CF evolution is assessed via prescribed-N d simulations. Those simulations with N d modifications show negligible CF changes. A comparison of estimated inversion strength (EIS) also shows that the simulated EIS values are similar to those of reanalysis data. Our study suggests that cloud macrophysics and boundary layer processes are more important in improving the simulation to capture the SCT than refining the model's thermodynamics or cloud microphysics.

Choi, Kyoung Ock [Univ. of Washington, Seattle, WA↗
DOE OSTI2025

The Ductility of 49Fe-49Co-2V Soft Magnetic Alloy Bar: Surface Effects and Test Methods

The tensile ductility of 49Fe-49Co-2V (Hiperco® 50A) bar was investigated in both as-received and heat-treated conditions. The as-received/machined specimens exhibit very low ductility compared to samples where heat treatment was the final step prior to testing. Microstructural characterization showed that internal residual strain from bar processing and, most importantly, surface machining damage, cause lower elongation in the as-received material. Because fracture of this intermetallic alloy initiates at the surface, it is particularly susceptible to surface machining damage, i.e., the near-surface region has already exhausted most of its ability to accumulate tensile strain. During heat treatment, the internal residual strain and near-surface machining damage are eliminated and ductility is improved, despite a higher degree of crystallographic ordering in the heat-treated condition (which typically lowers ductility). Furthermore, if machining is again performed after heat treatment, the material again exhibits brittle behavior, even with only light touch-up machining passes. Here, in this work, methods of tensile strain measurement were investigated, namely conventional knife-edge extensometry and noncontact digital image correlation (DIC) on heat-treated material. For clip-on knife-edge extensometry, the range of failure strain was 2.5-5.5% for heat-treated Hiperco. For noncontact methods, ductility up to 7% was observed. The results highlight the tendency for the alloy to fail at surface imperfections, even those produced by application of the extensometer itself. Noncontact laser extensometry is recommended for determining the intrinsic ductility of the alloy. A method of laser surface modification was developed which increased ductility by ~ 100% compared to unmodified samples. The high cooling rates achieved during laser surface processing can bypass the ordering reaction and produce a ductile disordered structure at the surface that exhibits ductile fracture characteristics.

EBSD↗
DOE OSTI2021

Modulating Interactions between Molten Polystyrene and Porous Solids Using Atomic Layer Deposition

Understanding and modulating the interactions between molten polymers and porous solids is important for numerous processes and phenomena including catalytic conversion of polymers and fabrication of nanocomposites and nanostructured materials. Although changing the surface composition of pores would enable modulation of interactions between polymer and nanoporous solids, it is challenging to achieve such a control without inducing significant changes to the size and structure of nanopores. In this work, we demonstrate that the interactions between molten polystyrene (PS) and disordered packings of SiO 2 nanoparticles (NPs) can be modulated by changing the surface composition of the NPs using atomic layer deposition (ALD). A disordered packing of silica NPs is modified with varying surface coverages of TiO 2 , WO 3 and CaCO 3 , with coverages estimated by the mass gain and the refractive index change of NP packings. Based on the time required to fully infiltrate these ALD-modified NP packings via capillarity, the contact angles for PS on different surfaces prepared via ALD are determined. The contact angle gradually changes from that of pure SiO 2 to that of the fully covered surfaces. The contact angles for PS on SiO 2 , TiO 2 , WO 3 and CaCO 3 are found to be 20°, 62°, 70° and 10°, respectively. Interestingly, the contact angles and interfacial energies between PS and the ALD-modified surfaces do not correlate strongly with the water contact angle of these surfaces; thus, caution must be exercised in predicting how a polymer would wet or interact with porous solids solely based on their hydrophilicity. Furthermore, the method presented in this work can be extended to study the interactions between a wide range of polymers and surfaces in porous media, which will have important implications for designing new catalytic materials for polymer upcycling reactions as well as novel NP-polymer composite films and membranes with enhanced mechanical and transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Breaking Boundaries: Deformation Processing Techniques for the Next Generation of Lightweight and High-Strength Materials

This chapter emphasizes the importance of solid phase processing (SPP) techniques in developing advanced materials for lightweight and high-strength applications. SPP methods like friction stir welding, and shear-assisted processing can create new microstructures and process materials in novel ways. SPP can enhance mechanical performance via various strengthening mechanisms like solid solution supersaturation, Hall-Petch and Orowan effects, and misorientation angle grain boundaries. The potential for in situ alloying or joining of components with near-net shape and low energy inputs, even for immiscible systems with high enthalpies of mixing, is also discussed. The chapter explores the concept of metastability through microstructural manipulation and the role of advanced characterization for atomistic understanding. The formation of metastable grain, shear-driven chemical mixing, and transformation pathways are also discussed. Finally, the emerging trends for SPP and the challenges that need to be addressed before realizing the full potential of these techniques are presented.

Lastovich, Michael↗
DOE OSTI2023

The Sluggish Diffusion of Cations in CeO 2 Probed through Molecular Dynamics and Metadynamics Simulations

Cation diffusion in fluorite‐structured CeO 2 , though far slower than anion diffusion, is an important, high‐temperature process because it governs diverse fabrication and degradation phenomena. Herein, cation diffusion is studied by means of classical molecular dynamics and metadynamics simulations. Three different mechanisms are examined: migration involving an isolated cerium vacancy, migration involving a cerium vacancy in a defect associate with an oxygen vacancy, and migration involving a cation divacancy. For each mechanism, defect diffusion coefficients are calculated as a function of temperature, from which the respective activation enthalpy of defect migration is obtained. Through comparisons with experimental cation diffusion data (specifically, of the absolute magnitude of the cation diffusivity as well as its activation enthalpy), it is concluded that cation diffusion takes place predominantly neither by isolated vacancies nor by cation vacancy–oxygen vacancy associates but by cation divacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Scale-fixed predictions for γ + η c production in electron-positron collisions at NNLO in perturbative QCD

In the paper, we present QCD predictions for γ + η c production at an electron-positron collider up to next-to-next-to-leading order (NNLO) accuracy without renormalization scale ambiguities. The NNLO total cross-section for e + + e – → γ + η c using the conventional scale-setting approach has large renormalization scale ambiguities, usually estimated by choosing the renormalization scale to be the e + e – center-of-mass collision energy $\sqrt{s}$. The Principle of Maximum Conformality (PMC) provides a systematic way to eliminate such renormalization scale ambiguities by summing the nonconformal β contributions into the QCD coupling α s ( Q 2 ). The renormalization group equation then sets the value of α s for the process. The PMC renormalization scale reflects the virtuality of the underlying process, and the resulting predictions satisfy all of the requirements of renormalization group invariance, including renormalization scheme invariance. After applying the PMC, we obtain a renormalization scale-and-scheme independent prediction, σ | NNLO,PMC ≃ 41.18 fb for $\sqrt{s}$=10.6 GeV. The resulting pQCD series matches the series for conformal theory and thus has no divergent renormalon contributions. The large K factor which contributes to this process reinforces the importance of uncalculated NNNLO and higher-order terms. Using the PMC scale-and-scheme independent conformal series and the Padé approximation approach, we predict σ | NNNLO,PMC+Pade ≃ 18.99 fb, which is consistent with the recent BELLE measurement ${\sigma}^{\mathrm{obs}}={16.58}_{-9.93}^{+10.51}$ fb at $\sqrt{s}$ ≃ 10.6 GeV. This procedure also provides a first estimate of the NNNLO contribution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Measurement of electroweak $Z\left(\nu \overline{\nu}\right)\gamma jj$ production and limits on anomalous quartic gauge couplings in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

The electroweak production of $Z\left(\nu \overline{\nu}\right)\gamma jj$ in association with two jets is studied in a regime with a photon of high transverse momentum above 150 GeV using proton–proton collisions at a centre-of-mass energy of 13 TeV at the Large Hadron Collider. The analysis uses a data sample with an integrated luminosity of 139 fb –1 collected by the ATLAS detector during the 2015–2018 LHC data-taking period. This process is an important probe of the electroweak symmetry breaking mechanism in the Standard Model and is sensitive to quartic gauge boson couplings via vector-boson scattering. The fiducial $Z\left(\nu \overline{\nu}\right)\gamma jj$ cross section for electroweak production is measured to be ${0.77}_{-0.30}^{+0.34}$ fb and is consistent with the Standard Model prediction. Evidence of electroweak $Z\left(\nu \overline{\nu}\right)\gamma jj$ production is found with an observed significance of 3.2σ for the background-only hypothesis, compared with an expected significance of 3.7σ. The combination of this result with the previously published ATLAS observation of electroweak $Z\left(\nu \overline{\nu}\right)\gamma jj$ production yields an observed (expected) signal significance of 6.3σ (6.6σ). Limits on anomalous quartic gauge boson couplings are obtained in the framework of effective field theory with dimension-8 operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Anticipating gelation and vitrification with medium amplitude parallel superposition (MAPS) rheology and artificial neural networks

Abstract Anticipating qualitative changes in the rheological response of complex fluids (e.g., a gelation or vitrification transition) is an important capability for processing operations that utilize such materials in real-world environments. One class of complex fluids that exhibits distinct rheological states are soft glassy materials such as colloidal gels and clay dispersions, which can be well characterized by the soft glassy rheology (SGR) model. We first solve the model equations for the time-dependent, weakly nonlinear response of the SGR model. With this analytical solution, we show that the weak nonlinearities measured via medium amplitude parallel superposition (MAPS) rheology can be used to anticipate the rheological aging transitions in the linear response of soft glassy materials. This is a rheological version of a technique called structural health monitoring used widely in civil and aerospace engineering. We design and train artificial neural networks (ANNs) that are capable of quickly inferring the parameters of the SGR model from the results of sequential MAPS experiments. The combination of these data-rich experiments and machine learning tools to provide a surrogate for computationally expensive viscoelastic constitutive equations allows for rapid experimental characterization of the rheological state of soft glassy materials. We apply this technique to an aging dispersion of Laponite ® clay particles approaching the gel point and demonstrate that a trained ANN can provide real-time detection of transitions in the nonlinear response well in advance of incipient changes in the linear viscoelastic response of the system.

Lennon, Kyle R. (ORCID:0000000212515461)↗