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DOE OSTI2025

Advancements in Constitutive Model Calibration: Leveraging the Power of Full‐Field DIC Measurements and In Situ Load Path Selection for Reliable Parameter Inference

Accurate material characterization and model calibration are essential for computationally supported high-consequence engineering decisions. Historically, characterization and calibration methods (1) use simplified test specimen geometries and global data, (2) cannot guarantee that sufficient characterization data are collected for a specific model of interest, (3) use deterministic methods that provide best-fit parameter values with no uncertainty quantification, and (4) are sequential, inflexible, and time-consuming. This work brings together several recent advancements into an improved workflow called interlaced characterization and calibration (ICC) that advances the state-of-the-art in constitutive model calibration. The ICC paradigm (1) employs tools to efficiently use full-field data to calibrate high-fidelity material models, (2) aligns the data needed with the data collected by adopting an optimal experimental design protocol, (3) quantifies parameter uncertainty through Bayesian inference and (4) incorporates these advancements into a quasi real-time feedback loop. The ICC framework is demonstrated here on the calibration of a material model using simulated full-field data for an aluminium cruciform specimen being deformed biaxially. The cruciform is actively driven through the myopically preferred load path using Bayesian optimal experimental design, which selects load steps that yield the maximum expected information gain (EIG). Principal component analysis (PCA) is performed on the model predictions of full-field displacements, and fast surrogate models are built to approximate the input-output relationships of the expensive finite element model. Furthermore, the tools developed and demonstrated here show that high-fidelity constitutive models can be efficiently and reliably calibrated with quantified uncertainty, thus supporting credible decision-making and potentially increasing the agility of solid mechanics modelling by enabling utilization of computational simulations at earlier stages of the design cycle.

Bayesian optimal experimental design↗

DOE OSTI2025

SZ–X-Ray Surface Brightness Fluctuations in the SPT-XMM Clusters

The hot plasma in galaxy clusters, the intracluster medium, is expected to be shaped by subsonic turbulent motions, which are key for heating, cooling, and transport mechanisms. The turbulent motions contribute to the nonthermal pressure, which, if not accounted for, consequently imparts a hydrostatic mass bias. Accessing information about turbulent motions is thus of major astrophysical and cosmological interest. Characteristics of turbulent motions can be indirectly accessed through surface brightness fluctuations. This study expands on our pilot investigations of surface brightness fluctuations in the Sunyaev–Zel’dovich and in X-ray data by examining, for the first time, a large sample of 60 clusters using both SPT-SZ and XMM-Newton data and spans the redshift range 0.2 < z < 1.5, thus constraining the respective pressure and density fluctuations within 0.6 R $_{500}$. We deem density fluctuations to be of sufficient quality for 32 clusters, finding mild correlations between the peak of the amplitude spectra of density fluctuations and various dynamical parameters. We infer turbulent velocities from density fluctuations with an average Mach number $\mathcal{M}$ 3D = 0.52 ± 0.14, in agreement with numerical simulations. For clusters with inferred turbulent Mach numbers from fluctuations in both pressure, $\mathcal{M}$ P , and density, $\mathcal{M}$ ρ , we find broad agreement between $\mathcal{M}$ P and $\mathcal{M}$ ρ . Our results suggest either a bimodal or a skewed unimodal Mach number distribution, with the majority of clusters being turbulence-dominated (subsonic) while the remainder are shock-dominated (supersonic).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Cannabis monoterpene synthases: evaluating structure–function relationships

Terpene synthases catalyze the first committed step in the biosynthesis of terpenes, a structurally diverse class of natural products that also encompasses volatiles derived from precursors in the C10 to C15 range (termed monoterpenes and sesquiterpenes, respectively). In the review section of this article, we are providing information about all functionally characterized monoterpene synthases (MTSs) and sesquiterpene synthases (STSs) of Cannabis sativa L. We are also exploring the locations of MTSs and STSs in the chromosome-level assembly of the reference chemovar CBDRx. A follow-up computational structure–function analysis focuses on MTSs, as there is already a rich literature available on the topic. More specifically, by employing sequence comparisons and homology structural modeling, we infer which amino acid residues are likely to constrain the available space in the active site of cannabis MTSs. The emphasis of these studies was to investigate why some MTSs accept only a C10 diphosphate as substrate, while mixed MTS/STS enzymes also accommodate a C15 diphosphate. Here, by combining a literature review and computational analyses in a hybrid format, we are laying the foundation for future studies to better understand the determinants of substrate and product specificity in these fascinating enzymes.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2002

Dynamical Effects on the Escape of H and D: Martian Water Reservoirs

The evolution of water on Mars is dependent on the loss rates of H and D from its atmosphere, where the dominant loss mechanism for these constituents is Jeans escape. Throughout time, preferential escape of H over D has produced a deuterium rich atmosphere with a D/H ratio 5.2 times that of terrestrial water. Motion in the atmosphere of Mars is shown to change the Jeans escape rates of H and D in two important ways: (1) Atmospheric wind and rotation at the exobase increase the escape fluxes of H and D above the corresponding Jeans fluxes. (2) The percentage increase in escape flux due to motion is greatest for D. Recently, several models have been used to estimate the magnitudes of current and ancient crustal water reservoirs on Mars that freely exchange with its atmosphere. Differences in the reservoir sizes are influenced by differences in the composition at the exobase, thermal history of the atmosphere and the D/H ratio of earlier epochs as inferred from meteorites. When motion enhanced Jeans escape is applied to each of these models, it is shown in every case that factors (1) and (2) above lead to current and ancient crustal water reservoirs that are larger than those obtained without motion.

Hartle, Richard E.↗

NASA NTRS2006

Modification of Eccentric Gaze-Holding

Clear vision and accurate localization of objects in the environment are prerequisites for reliable performance of motor tasks. Space flight confronts the crewmember with a stimulus rearrangement that requires adaptation to function effectively with the new requirements of altered spatial orientation and motor coordination. Adaptation and motor learning driven by the effects of cerebellar disorders may share some of the same demands that face our astronauts. One measure of spatial localization shared by the astronauts and those suffering from cerebellar disorders that is easily quantified, and for which a neurobiological substrate has been identified, is the control of the angle of gaze (the "line of sight"). The disturbances of gaze control that have been documented to occur in astronauts and cosmonauts, both in-flight and postflight, can be directly related to changes in the extrinsic gravitational environment and intrinsic proprioceptive mechanisms thus, lending themselves to description by simple non-linear statistical models. Because of the necessity of developing robust normal response populations and normative populations against which abnormal responses can be evaluated, the basic models can be formulated using normal, non-astronaut test subjects and subsequently extended using centrifugation techniques to alter the gravitational and proprioceptive environment of these subjects. Further tests and extensions of the models can be made by studying abnormalities of gaze control in patients with cerebellar disease. A series of investigations were conducted in which a total of 62 subjects were tested to: (1) Define eccentric gaze-holding parameters in a normative population, and (2) explore the effects of linear acceleration on gaze-holding parameters. For these studies gaze-holding was evaluated with the subjects seated upright (the normative values), rolled 45 degrees to both the left and right, or pitched back 30 and 90 degrees. In a separate study the further effects of acceleration on gaze stability was examined during centrifugation (+2 G (sub x) and +2 G (sub z) using a total of 23 subjects. In all of our investigations eccentric gaze-holding was established by having the subjects acquire an eccentric target (+/-30 degrees horizontal, +/- 15 degrees vertical) that was flashed for 750 msec in an otherwise dark room. Subjects were instructed to hold gaze on the remembered position of the flashed target for 20 sec. Immediately following the 20 sec period, subjects were cued to return to the remembered center position and to hold gaze there for an additional 20 sec. Following this 20 sec period the center target was briefly flashed and the subject made any corrective eye movement back to the true center position. Conventionally, the ability to hold eccentric gaze is estimated by fitting the natural log of centripetal eye drifts by linear regression and calculating the time constant (G) of these slow phases of "gaze-evoked nystagmus". However, because our normative subjects sometimes showed essentially no drift (tau (sub c) = m), statistical estimation and inference on the effect of target direction was performed on values of the decay constant theta = 1/(tau (sub c)) which we found was well modeled by a gamma distribution. Subjects showed substantial variance of their eye drifts, which were centrifugal in approximately 20 % of cases, and > 40% for down gaze. Using the ensuing estimated gamma distributions, we were able to conclude that rightward and leftward gaze holding were not significantly different, but that upward gaze holding was significantly worse than downward (p<0.05). We also concluded that vertical gaze holding was significantly worse than horizontal (p<0.05). In the case of left and right roll, we found that both had a similar improvement to horizontal gaze holding (p<0.05), but didn't have a significant effect on vertical gaze holding. For pitch tilts, both tilt angles significantly decreased gaze-holding ility in all directions (p<0.05). Finally, we found that hyper-g centrifugation significantly decreased gaze holding ability in the vertical plane. The main findings of this study are as follows: (1) vertical gaze-holding is less stable than horizontal, (2) gaze-holding to upward targets is less stable than to downward targets, (3) tilt affects gaze holding, and (4) hyper-g affects gaze holding. This difference between horizontal and vertical gaze-holding may be ascribed to separate components of the velocity-to-position neural integrator for eye movements, and to differences in orbital mechanics. The differences between upward and downward gaze-holding may be ascribed to an inherent vertical imbalance in the vestibular system. Because whole body tilt and hyper-g affects gaze-holding, it is implied that the otolith organs have direct connections to the neural integrator and further studies of astronaut gaze-holding are warranted. Our statistical method for representing the range of normal eccentric gaze stability can be readily applied to normals who maybe exposed to environments which may modify the central integrator and require monitoring, and to evaluate patients with gaze-evoked nystagmus by comparing to the above established normative criteria.

Reschke, M. F.↗

DOE OSTI2020

A numerical study of the meso-structure variability in the compaction process of prepreg platelet molded composites

Compaction deformations in a thermoplastic composite system molded from chopped prepreg platelets were analyzed to obtain statistical distributions of local distortions that define the final consolidated meso-structure. This study provides an insight into and allows quantification of the intrinsic geometric variability of the composite meso-structure that controls the variability of the effective composite mechanical properties. A two-phase viscoelastic finite element model was utilized to treat the behavior of molten prepreg platelets, which were assumed to be incompressible and inextensible in the fiber direction during processing. A two-step simulation procedure with discretely modeled platelets and platelet-to-platelet contacts is proposed. The analysis begins with a drop simulation of the uncontrolled material deposition followed by a 3D finite element analysis of the preform compaction and bulk material flow. The proposed model provides a method for generating a composite meso-structure ab initio starting from a statistical sampling of the initial conditions for platelet deposition. The predicted platelet thickness distribution, intra-platelet fiber waviness and out-of-plane platelet undulations were found to be in good agreement with experimental measurements. An estimate of the volume of resin pockets was inferred from the compaction simulation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Runaway electron seed formation at reactor-relevant temperature

Systematic variation of the pre-disruption core electron temperature (T e ) from 1 to 12 keV using an internal transport barrier scenario reveals a dramatic increase in the production of ‘seed’ runaway electrons (REs), ultimately accessing near-complete conversion of the pre-disruption current into sub-MeV RE current. Injected Ar pellets are observed to ablate more intensely and promptly as T e rises. At high T e , the observed ablation exceeds predictions from published thermal ablation models. Simultaneously, the thermal quench (TQ) is observed to significantly shorten with increasing T e —a surprising result. While the reason for the shorter TQ is not yet understood, candidate mechanisms include: insufficiently accurate thermal ablation models, enhanced ablation driven by the seed RE population, or significant parallel heat transport along stochastic fields. Kinetic modeling that self-consistently treats the plasma cooling via radiation, the induced electric field, and the formation of the seed RE is performed. Including the combined effect of the inherent dependence of hot-tail RE seeding on T e together with the shortened TQ, modeling recovers the progression towards near-complete conversion of the pre-disruption current to RE current as T e rises. Measurement of the HXR spectrum during the early current quench (CQ) reveals a trend of decreasing energy with pre-disruption T e . At the very highest T e (≈ 12 keV), ≈ 100% conversion of the thermal current to runaway current is found. The energy of this peculiar RE beam is inferred to be sub-MeV as it emits vanishingly few MeV hard x-rays (HXRs). These measurements demonstrate novel TQ dynamics as Te is varied and illustrate the limitations of treating the RE seed formation problem without considering the inter-related dependencies of the pellet ablation, radiative energy loss, and resultant variations of the TQ duration. Finally, if the observed shortening of the TQ with increasing T e extends to fusion-grade plasmas, than their propensity to form large quantities of RE seeds at high T e may be far worse than previously thought. Positively, the high T e scenario in DIII-D produces REs so prodigiously that it can serve as a meaningful new platform for demonstrating RE avoidance techniques.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1992

Biodiversity: molecular biological domains, symbiosis and kingdom origins

The number of extant species of organisms is estimated to be from fewer than 3 to more than 30 x 10(6) (May, 1992). Molecular biology, comparative genetics and ultrastructural analyses provide new insights into evolutionary relationships between these species, including increasingly precise ideas of how species and higher taxa have evolved from common ancestors. Accumulation of random mutations and large macromolecular sequence change in all organisms since the Proterozoic Eon has been importantly supplemented by acquisition of inherited genomes ('symbiogenesis'). Karyotypic alterations (polyploidization and karyotypic fissioning) have been added to these other mechanisms of species origin in plants and animals during the Phanerozoic Eon. The new evolution concepts (coupled with current rapid rates of species extinction and ignorance of the extent of biodiversity) prompted this analysis of the field of systematic biology and its role in the reorganization of extant species into higher taxa. Two superkingdoms (= Domains: Prokaryotae and Eukaryotae) and five kingdoms (Monera = Procaryotae or Bacteria; Protoctista: algae, amoebae, ciliates, foraminifera, oomycetes, slime molds, etc.; Mychota: 'true' fungi; Plantae: one phylum (division) of bryophytes and nine phyla of tracheophytes; and Animalia) are recognized. Two subkingdoms comprise the monera: the great diverse lineages are Archaebacteria and Eubacteria. The criteria for classification using molecular, ultrastructural and genetic data for this scheme are mentioned. For the first time since the nineteenth century, logical, technical definitions for each group are given with their time of appearance as inferred from the fossil record in the primary scientific literature. This classification scheme, which most closely reflects the evolutionary history, molecular biology, genetics and ultrastructure of extant life, requires changes in social organization of biologists, many of whom as botanists and zoologists, still behave as if there were only two important kingdoms (plants and animals).

Non-NASA Center↗

DOE OSTI2024

A Magnetized Strongly Turbulent Corona as the Source of Neutrinos from NGC 1068

Abstract The cores of active galactic nuclei are potential accelerators of 10–100 TeV cosmic rays, in turn producing high-energy neutrinos. This picture was confirmed by the compelling evidence of a TeV neutrino signal from the nearby active galaxy NGC 1068, leaving open the question of what is the site and mechanism of cosmic-ray acceleration. One candidate is the magnetized turbulence surrounding the central supermassive black hole. Recent particle-in-cell simulations of magnetized turbulence indicate that stochastic cosmic-ray acceleration is nonresonant, in contrast to the assumptions of previous studies. We show that this has important consequences on a self-consistent theory of neutrino production in the corona, leading to a more rapid cosmic-ray acceleration than previously considered. The turbulent magnetic-field fluctuations needed to explain the neutrino signal are consistent with a magnetically powered corona. We find that strong turbulence, with turbulent magnetic energy density higher than 1% of the rest-mass energy density, naturally explains the normalization of the IceCube neutrino flux, in addition to the neutrino spectral shape. Only a fraction of the protons in the corona, which can be directly inferred from the neutrino signal, are accelerated to high energies. Thus, in this framework, the neutrino signal from NGC 1068 provides a testbed for particle acceleration in magnetized turbulence.

Fiorillo, Damiano F. G. (ORCID:0000000349279850)↗

DOE OSTI2022

MOCVD Surface Preparation of V-Groove Si for III-V Growth

V-groove nanopatterning of Si substrates has recently demonstrated promise for achieving high-quality III-V-on-Si epitaxy while providing a lower-cost processing route than chemo-mechanical polishing to produce epi-ready planar wafers. A key factor in determining the crystalline quality of III-V buffer layers is the Si surface structure and its chemical composition. Unlike planar Si surfaces, the surfaces of V-grooves prior to growth have not been studied in detail. Here, we study the surface of V-groove Si prepared for GaP nucleation via X-ray photoelectron spectroscopy and low-energy electron diffraction. We identify several pretreatments, using both 830 and 1000 annealing under an As background pressure, as being suitable for deoxidizing and cleaning the V-groove Si surface. The V-groove Si was found to behave similarly to reference Si(0 0 1) and Si(1 1 1) planar samples, demonstrating that in situ techniques such as reflection anisotropy spectroscopy can be used on reference samples to infer the state of the V-groove surface, and indicating that the extensive research on planar Si surfaces can be directly applied to V-grooves.

III-V epitaxy↗

NASA NTRS2010

Satellite Gravimetry Applied to Drought Monitoring

Near-surface wetness conditions change rapidly with the weather, which limits their usefulness as drought indicators. Deeper stores of water, including root-zone soil wetness and groundwater, portend longer-term weather trends and climate variations, thus they are well suited for quantifying droughts. However, the existing in situ networks for monitoring these variables suffer from significant discontinuities (short records and spatial undersampling), as well as the inherent human and mechanical errors associated with the soil moisture and groundwater observation. Remote sensing is a promising alternative, but standard remote sensors, which measure various wavelengths of light emitted or reflected from Earth's surface and atmosphere, can only directly detect wetness conditions within the first few centimeters of the land s surface. Such sensors include the Advanced Microwave Scanning Radiometer - Earth Observing System (AMSR-E) C-band passive microwave measurement system on the National Aeronautic and Space Administration's (NASA) Aqua satellite, and the combined active and passive L-band microwave system currently under development for NASA's planned Soil Moisture Active Passive (SMAP) satellite mission. These instruments are sensitive to water as deep as the top 2 cm and 5 cm of the soil column, respectively, with the specific depth depending on vegetation cover. Thermal infrared (TIR) imaging has been used to infer water stored in the full root zone, with limitations: auxiliary information including soil grain size is required, the TIR temperature versus soil water content curve becomes flat as wetness increases, and dense vegetation and cloud cover impede measurement. Numerical models of land surface hydrology are another potential solution, but the quality of output from such models is limited by errors in the input data and tradeoffs between model realism and computational efficiency. This chapter is divided into eight sections, the next of which describes the theory behind satellite gravimetry. Following that is a summary of the GRACE mission and how hydrological information is gleaned from its gravity products. The fourth section provides examples of hydrological science enabled by GRACE. The fifth and sixth sections list the challenging aspects of GRACE derived hydrology data and how they are being overcome, including the use of data assimilation. The seventh section describes recent progress in applying GRACE for drought monitoring, including the development of new soil moisture and drought indicator products, and that is followed by a discussion of future prospects in satellite gravimetry based drought monitoring.

Rodell, Matthew↗

DOE OSTI2021

Bond order predictions using deep neural networks

Machine learning is an extremely powerful tool for the modern theoretical chemist since it provides a method for bypassing costly algorithms for solving the Schrödinger equation. Already, it has proven able to infer molecular and atomic properties such as charges, enthalpies, dipoles, excited state energies, and others. Most of these machine learning algorithms proceed by inferring properties of individual atoms, even breaking down total molecular energy into individual atomic contributions. In this paper, we introduce a modified version of the Hierarchically Interacting Particle Neural Network (HIP-NN) capable of making predictions on the bonds between atoms rather than on the atoms themselves. We train the modified HIP-NN to infer bond orders for a large number of small organic molecules as computed via the Natural Bond Orbital package. We demonstrate that the trained model is extensible to molecules much larger than those in the training set by studying its performance on the COMP6 dataset. This method has applications in cheminformatics and force field parameterization and opens a promising future for machine learning models to predict other quantities that are defined between atoms such as density matrix elements, Hamiltonian parameters, and molecular reactivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Ion thermal transport in the H-mode edge transport barrier on DIII-D

The power balance ion heat flux in the pedestal region on DIII-D increases and becomes increasingly anomalous (above conventional neoclassical) in experiments with higher temperature and lower density pedestals where the ion collisionality ($v^*_i$) is lowered toward values expected on ITER. Direct measurements of the main-ion temperature are shown to be essential on DIII-D when calculating the ion heat flux due to differences between the temperature of $D^+$ and the more commonly measured $C^{6+}$ impurity ions approaching the separatrix. Neoclassical transport calculations from NEO and non-linear gyrokinetic calculations using CGYRO are consistent with these observations and show that while neoclassical transport plays an important role, the turbulent ion heat flux due to ion scale electrostatic turbulence is significant and can contribute similar or larger ion heat fluxes at lower collisionality. Beam emission spectroscopy and Doppler backscattering measurements in the steep gradient region of the H-mode pedestal reveal increased broadband, long-wavelength ion scale fluctuations for the low $v^*_i$ discharges at the radius where the non-linear CGYRO simulations were run. Taken together, increased fluctuations, power balance calculations, and gyrokinetic simulations show that the above neoclassical ion heat fluxes, including the increases at lower $v^*_i$, are likely due to weakly suppressed ion scale electrostatic turbulence. These new results are based on world first inferred ion and electron heat fluxes in the pedestal region of deuterium plasmas using direct measurements of the deuterium temperature for power balance across ion collisionalities covering an order of magnitude from high $v^*_i$ values of 1.3 down to ITER relevant $v^*_i$ ~0.1.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Time-resolved biphase signatures of quadratic nonlinearity observed in coupled Alfvén eigenmodes on the DIII-D tokamak

We report the detection of nonstationary quadratic coupling between toroidicity-induced Alfvén eigenmodes (TAEs) on sub-millisecond time scales. Identification of phase coherency between multiple TAEs and nonlinearly generated modes is facilitated by wavelet-based bicoherence analysis of time-series from inductive coils, taken from a DIII-D discharge heated by neutral beam injection (NBI). Characterization of nonlinear three-wave interaction is inferred by stationary local bispectrum phase (biphase) and confirmed via bandpass filtering. Biphase dynamics associated with prominent bispectral features are well-resolved in time and consistent with transient quadratic coupling. Onset and duration of nonlinearity are correlated with enhanced amplitude of participating TAEs; coincident changes in amplitude are observed for modes at difference frequency |f TAE,1 - f TAE,2 |.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2006

Studies of the Ability to Hold the Eye in Eccentric Gaze: Measurements in Normal Subjects with the Head Erect

We studied the ability to hold the eyes in eccentric horizontal or vertical gaze angles in 68 normal humans, age range 19-56. Subjects attempted to sustain visual fixation of a briefly flashed target located 30 in the horizontal plane and 15 in the vertical plane in a dark environment. Conventionally, the ability to hold eccentric gaze is estimated by fitting centripetal eye drifts by exponential curves and calculating the time constant (t(sub c)) of these slow phases of gazeevoked nystagmus. Although the distribution of time-constant measurements (t(sub c)) in our normal subjects was extremely skewed due to occasional test runs that exhibited near-perfect stability (large t(sub c) values), we found that log10(tc) was approximately normally distributed within classes of target direction. Therefore, statistical estimation and inference on the effect of target direction was performed on values of z identical with log10t(sub c). Subjects showed considerable variation in their eyedrift performance over repeated trials; nonetheless, statistically significant differences emerged: values of tc were significantly higher for gaze elicited to targets in the horizontal plane than for the vertical plane (P less than 10(exp -5), suggesting eccentric gazeholding is more stable in the horizontal than in the vertical plane. Furthermore, centrifugal eye drifts were observed in 13.3, 16.0 and 55.6% of cases for horizontal, upgaze and downgaze tests, respectively. Fifth percentile values of the time constant were estimated to be 10.2 sec, 3.3 sec and 3.8 sec for horizontal, upward and downward gaze, respectively. The difference between horizontal and vertical gazeholding may be ascribed to separate components of the velocity position neural integrator for eye movements, and to differences in orbital mechanics. Our statistical method for representing the range of normal eccentric gaze stability can be readily applied in a clinical setting to patients who were exposed to environments that may have modified their central integrators and thus require monitoring. Patients with gaze-evoked nystagmus can be flagged by comparing to the above established normative criteria.

Reschke, Millard F.↗

DOE OSTI2021

Testing predictions of electron scale turbulent pedestal transport in two DIII-D ELMy H-modes

In this study, we present linear and nonlinear gyrokinetic analyses in the pedestal region of two DIII-D ELMy H-mode discharges using the CGYRO code. The otherwise matched discharges employ different divertor configurations to investigate the impact of varying recycling and particle source on pedestal profiles. Linear gyrokinetic simulations find electrostatic ion-scale instabilities (ion temperature gradient and trapped electron modes, ITG-TEM) are present just inside the top of the pedestal with growth rates that are enhanced significantly by parallel velocity shear. In the sharp gradient region, E x B shearing rates are comparable or larger than ion scale growth rates, suggesting the suppression of ITG-TEM modes in this region. Instead, the electron temperature profiles are found to be correlated with and just above the electron temperature gradient (ETG) instability thresholds. Using gradients varied within experimental uncertainties, nonlinear electron-scale gyrokinetic simulations predict electron heat fluxes from ETG turbulence, that when added to neoclassical ion thermal transport simulated by NEO, account for 30-60% of the total experimental heat flux. In addition, the neoclassical electron particle flux is found to contribute significantly to the experimental fluxes inferred from SOLPS-ITER analysis. Additional nonlinear gyrokinetic simulations are run varying input gradients to develop a threshold-based reduced model for ETG transport, finding a relatively simple dependence on η e = L ne /L Te . Predictive transport simulations are used to validate this pedestal-specific ETG model, in conjunction with a model for neoclassical particle transport. In both discharges, the predicted electron temperatures are always overpredicted, indicative of the insufficient stiffness in the ETG pedestal model to account for all of the experimental electron thermal transport. In the case of the closed divertor discharge with lower particle source, the predicted electron density is close to the experiment, consistent with the magnitude of neoclassical particle transport in that discharge. However, the density profiles are overpredicted in the open divertor discharge (larger particle source), due to insufficient model transport. In conclusion, the implications for other mechanisms accounting for the remainder of transport in the sharp gradient region in the two discharges are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Towards resolving protein structures at the atomic scale using atom probe tomography

In the field of Structural Biology, Atom Probe Tomography (APT) is in the nascent stages of development wherein coarse-grained visuals of proteins have been captured. The characterization of organic samples or biomolecules through the technique is currently limited to the detection of a few dominant signatures. The problem of indecipherable characterization can inherently be traced back to multiple forms of technique-specific responses to organic samples and consequent triggers leading to organic-sample and sample-medium interactions. While it is possible for captured manifestations of protein reconstructions to seemingly appear intact from a basic visual purview, the parameter-protein associative responses throughout the structure as a direct consequence of the inherent workings of the technique (until harmonized with organic sample complexity and behavior) and field evaporation-based factors make non-aberrative atomic associations infeasible. The work focused on identifying and theorizing the (above stated and other) fundamental mechanisms that stronghold the study of intricate atomic to higher order associations in proteins through APT. Attempts at structure elucidation of the cryogenic sample under study, through indirect associations (and methods) based on other imaging techniques, further revealed the distinct and highly distortive nature at the atomic scale deterring structural tunability and thus characterization of APT based cryogenic samples under analysis. As a direct counter to the atomic scale characterization problem, by taking the experiment-specific uncertainties, and probable APT-centric organic sample-based variabilities into account, a basic result is extracted and presented. Through mass-spectrometric and computational analysis, specific individual amino acids (Sulfur-containing protein-bound amino acids) in proteins and aspects of protein structure (probable backbone fragments, partial sequence - partial backbone portions) have been identified and characterized. Under analysis considerations, a few of the simplest known and easily inferable segments that favor structural deteriorations in the reconstructions are stated. Additionally, to overcome technique-specific deterrents to the characterization of biomolecules in cryogenic sample medium, the development of a protein-labeling strategy tailored to APT is suggested.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Analysis of attenuation data from the decommissioned ZIon unit 1 reactor pressure vessel beltline weld

In order to examine the attenuation of radiation damage through the thickness of an irradiated reactor pressure vessel (RPV), four segments were acquired from the Zion Unit 1 power plant RPV after the plant was decommissioned. The Zion Unit 1 RPV Beltline Weld Segment 1 was cut into seven blocks, consisting of five base metal and two beltline welds from the high fluence region of the segment. Through-wall test specimens were machined and tested. Specimens included those used for Charpy impact, Master Curve fracture toughness testing, and chemical analysis. The observed through-thickness ductile-to-brittle transition temperatures in the beltline weld deviated significantly from the expected behavior based on the attenuation of fast fluence as a function of depth into the RPV. Beginning at the inside surface, the 41-J Charpy transition temperature was either flat or slightly increasing until the ¾ -T location. The results of a simple, model-based analysis of the Zion beltline weld material that included the irradiation conditions and material chemistry were generally consistent with industry trend curves and the standard attenuation model, rather than the observed data. Although there was no archive material from the RPV available to permit measurement of the unirradiated properties, fracture toughness specimens fabricated from archive surveillance weld were used to obtain an estimate of the initial through-thickness values of the Charpy transition temperature. The Charpy shifts obtained using this approach were similarly in disagreement with the predictions of the US NRC Regulatory Guide 1.99, Rev. 2. However, testing of irradiated Charpy specimens taken from the RPV following post-irradiation annealing (10 hr. at 500 °C) provided a quite different estimate of the unirradiated properties which improved the agreement between the inferred through-thickness Charpy shifts and exponential attenuation model included in Regulatory Guide 1.99/2. In conclusion, the analysis of the Zion data and data obtained in previous post-mortem examinations of decommissioned RPVs indicates that more work is needed to understand the through-thickness properties of RPV materials in order to properly assess through-wall damage attenuation.

Charpy impact↗