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DOE OSTI2022

Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to α-Klotho

Fibroblast growth factor 23 (FGF23) is a therapeutic target for treating hereditary and acquired hypophosphatemic disorders, such as X-linked hypophosphatemic (XLH) rickets and tumor-induced osteomalacia (TIO), respectively. FGF23-induced hypophosphatemia is mediated by signaling through a ternary complex formed by FGF23, the FGF receptor (FGFR), and α-Klotho. Currently, disorders of excess FGF23 are treated with an FGF23-blocking antibody, burosumab. Small-molecule drugs that disrupt protein/protein interactions necessary for the ternary complex formation offer an alternative to disrupting FGF23 signaling. In this study, the FGF23:α-Klotho interface was targeted to identify small-molecule protein/protein interaction inhibitors since it was computationally predicted to have a large fraction of hot spots and two druggable residues on α-Klotho. We further identified Tyr433 on the KL1 domain of α-Klotho as a promising hot spot and α-Klotho as an appropriate drug-binding target at this interface. Subsequently, we performed in silico docking of ~5.5 million compounds from the ZINC database to the interface region of α-Klotho from the ternary crystal structure. Following docking, 24 and 20 compounds were in the final list based on the lowest binding free energies to α-Klotho and the largest number of contacts with Tyr433, respectively. Herein, five compounds were assessed experimentally by their FGF23-mediated extracellular signal-regulated kinase (ERK) activities in vitro, and two of these reduced activities significantly. Both these compounds were predicted to have favorable binding affinities to α-Klotho but not have a large number of contacts with the hot spot Tyr433. ZINC12409120 was found experimentally to disrupt FGF23:α-Klotho interaction to reduce FGF23-mediated ERK activities by 70% and have a half maximal inhibitory concentration (IC50) of 5.0 ± 0.23 μM. Molecular dynamics (MD) simulations of the ZINC12409120:α-Klotho complex starting from in silico docking poses reveal that the ligand exhibits contacts with residues on the KL1 domain, the KL1–KL2 linker, and the KL2 domain of α-Klotho simultaneously, thereby possibly disrupting the regular function of α-Klotho and impeding FGF23:α-Klotho interaction. ZINC12409120 is a candidate for lead optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Comparison of Os and Cr Isotopic Methods for the Detection of Meteoritic Components in Impact Melt Rocks from the Morokweng and Vredefort Impact Structures, South Africa

The verification of an extraterrestrial component in impact-derived melt rocks or breccias can be of diagnostic value to provide confirming evidence for an impact origin of a geological structure. Geochemical methods are used to determine the presence of the traces of such a component. In the absence of actual meteorite fragments, it is necessary to search for traces of meteoritic material that is mixed in with the target rocks in breccias and melt rocks. Meteoritic components have been identified for just over 40 impact structures (out of more than 160 known on Earth), which reflects also the detail in which these structures were studied. The identification of a meteoritic component can be achieved by determining the concentrations and interelement ratios of siderophile elements, especially the platinum group elements (PGE), which are several orders of magnitude more abundant in meteorites than in terrestrial upper crustal rocks. The usage of platinum group element abundances and ratios avoids some of the ambiguities that may result if only common siderophile elements (e.g., Cr, Co, Ni) are considered. However, problems may arise if the target rocks have high abundances of siderophile elements, or if the siderophile element concentrations in the impactites are very low. In such cases, the Os and Cr isotopic systems have recently been used for establishing the presence of a meteoritic component in a number of impact melt rocks and breccias. In the past it was attempted to use PGE data to determine the type or class of meteorite for the impactor, but these attempts were not always successful. It is difficult to decide between chondrite types based on PGE abundances, which has led to conflicting identifications for a number of impact structures. Clearly, the identification of a meteoritic component in impactites is not a trivial problem. In this study, we are using a combination of trace element (PGE) analyses and the results from both, Os and Cr isotopic studies, to illustrate the pros and cons of each method on two case studies, namely the Vredefort and Morokweng impact structures. Additional information is contained in the original extended abstract.

Koeberl, Christian↗

DOE OSTI2023

Identification of a Class of WNK Isoform-Specific Inhibitors Through High-Throughput Screening

Introduction: WNK [with no lysine (K)] kinases are serine/threonine kinases associated with familial hyperkalemic hypertension (FHHt). WNKs are therapeutic targets for blood pressure regulation, stroke and several cancers including triple negative breast cancer and glioblastoma. Here, we searched for and characterized novel WNK kinase inhibitors. Methods: We used a ~210,000-compound library in a high-throughput screen, re-acquisition and assay, commercial specificity screens and crystallography to identify WNK-isoform-selective inhibitors. Results: We identified five classes of compounds that inhibit the kinase activity of WNK1: quinoline compounds, halo-sulfones, cyclopropane-containing thiazoles, piperazine-containing compounds, and nitrophenol-derived compounds. The compounds are strongly pan-WNK selective, inhibiting all four WNK isoforms. A class of quinoline compounds was identified that further shows selectivity among the WNK isoforms, being more potent toward WNK3 than WNK1. The crystal structure of the quinoline-derived SW120619 bound to the kinase domain of WNK3 reveals active site binding, and comparison to the WNK1 structure reveals the potential origin of isoform specificity. Discussion: The newly discovered classes of compounds may be starting points for generating pharmacological tools and potential drugs treating hypertension and cancer.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1992

Modal identification experiment

The Modal Identification Experiment (MIE) is a proposed on-orbit experiment being developed by NASA's Office of Aeronautics and Space Technology wherein a series of vibration measurements would be made on various configurations of Space Station Freedom (SSF) during its on-orbit assembly phase. The experiment is to be conducted in conjunction with station reboost operations and consists of measuring the dynamic responses of the spacecraft produced by station-based attitude control system and reboost thrusters, recording and transmitting the data, and processing the data on the ground to identify the natural frequencies, damping factors, and shapes of significant vibratory modes. The experiment would likely be a part of the Space Station on-orbit verification. Basic research objectives of MIE are to evaluate and improve methods for analytically modeling large space structures, to develop techniques for performing in-space modal testing, and to validate candidate techniques for in-space modal identification. From an engineering point of view, MIE will provide the first opportunity to obtain vibration data for the fully-assembled structure because SSF is too large and too flexible to be tested as a single unit on the ground. Such full-system data is essential for validating the analytical model of SSF which would be used in any engineering efforts associated with structural or control system changes that might be made to the station as missions evolve over time. Extensive analytical simulations of on-orbit tests, as well exploratory laboratory simulations using small-scale models, have been conducted in-house and under contract to develop a measurement plan and evaluate its potential performance. In particular, performance trade and parametric studies conducted as part of these simulations were used to resolve issues related to the number and location of the measurements, the type of excitation, data acquisition and data processing, effects of noise and nonlinearities, selection of target vibration modes, and the appropriate type of data analysis scheme. The purpose of this talk is to provide an executive-summary-type overview of the modal identification experiment which has emerged from the conceptual design studies conducted to-date. Emphasis throughout is on those aspects of the experiment which should be of interest to those attending the subject utilization conference. The presentation begins with some preparatory remarks to provide background and motivation for the experiment, describe the experiment in general terms, and cite the specific technical objectives. This is followed by a summary of the major results of the conceptual design studies conducted to define the baseline experiment. The baseline experiment which has resulted from the studies is then described.

Kvaternik, Raymond G.↗

DOE OSTI2024

Semi-automatic image annotation using 3D LiDAR projections and depth camera data

Efficient image annotation is necessary to utilize deep learning object recognition neural networks in nuclear safeguards, such as for the detection and localization of target objects like nuclear material containers (NMCs). This capability can help automate the inventory accounting of different types of NMCs within nuclear storage facilities. The conventional manual annotation process is labor-intensive and time-consuming, hindering the rapid deployment of deep learning models for NMC identifications. This paper introduces a novel semi-automatic method for annotating 2D images of nuclear material containers (NMCs) by combining 3D light detection and ranging (LiDAR) data with color and depth camera images collected from a handheld scan system. The annotation pipeline involves an operator manually marking new target objects on a LiDAR-generated map, and projecting these 3D locations to images, thereby automatically creating annotations from the projections. The semi-automatic approach significantly reduces manual efforts and the expertise in image annotation that is required to perform the task, allowing deep learning models to be trained on-site within a few hours. The paper compares the performance of models trained on datasets annotated through various methods, including semi-automatic, manual, and commercial annotation services. The evaluation demonstrates that the semi-automatic annotation method achieves comparable or superior results, with a mean average precision (mAP) above 0.9, showcasing its efficiency in training object recognition models. Additionally, the paper explores the application of the proposed method to instance segmentation, achieving promising results in detecting multiple types of NMCs in various formations.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2019

A framework for assessment of predictive capability maturity and its application in nuclear thermal hydraulics

Here this work presents a formalized and computerized framework for the assessment of decision regarding the adequacy of a simulation tool for a nuclear reactor application. The decision regarding a code’s adequacy for an application is dependent on the assessment of different attributes that govern verification, validation, and uncertainty quantification of the code. In this work, the focus is on code validation. Therefore, the framework is developed and illustrated from the perspective of decision regarding the validation assessment of a code. Code validation assessment is performed based on the validation test results, data applicability, and process quality assurance factors. The process quality assurance factors warrant the trustworthiness of the evidence and help in checking people and process compliance with respect to the standard requirements. The proposed framework is developed using an argument modeling technique called Goal Structuring Notation (GSN). Goal structuring notation facilitates structural knowledge representation, information abstraction, evidence incorporation, and provides a skeletal structure for quantitative maturity assessment. The decision schema for the development of the decision model is based on the Predictive Capability Maturity Model (PCMM) and Analytic Hierarchy Process (AHP) and formalized using Goal structuring notation. Each decision attribute is formulated as a claim, where the degree of validity of the claim (attribute’s assessment) is expressed using different maturity levels. The GSN representation of the decision model is transformed into a confidence network to provide evidence-based quantitative maturity assessment using the Bayesian network. A metric based on the expected utility of maturity levels, called expected distance metric, is proposed to measure the distance between target maturity and achieved maturity on a scale of zero to one. Expected distance metric helps in comparing the assessment of different attributes and identification of major areas of concern in terms of modeling capability, data needs, and quality of assessment process. The practical application of the framework is demonstrated by a case study on validation assessment of a thermal-hydraulic code for a challenge problem called Departure from Nucleate Boiling (DNB).

42 ENGINEERING↗

DOE OSTI2022

SDSS-IV MaNGA: a catalogue of spectroscopically detected strong galaxy–galaxy lens candidates

ABSTRACT We spectroscopically detected candidate emission-lines of 8 likely, 17 probable, and 69 possible strong galaxy–galaxy gravitational lens candidates found within the spectra of $\approx 10\, 000$ galaxy targets contained within the completed Mapping of Nearby Galaxies at Apache Point Observatory survey. This search is based upon the methodology of the Spectroscopic Identification of Lensing Objects project, which extends the spectroscopic detection methods of the BOSS Emission-Line Lensing Survey and the Sloan Lens ACS Survey. We scanned the co-added residuals that we constructed from stacks of foreground subtracted row-stacked-spectra so a sigma-clipping method can be used to reject cosmic rays and other forms of transients that impact only a small fraction of the combined exposures. We also constructed narrow-band images from the signal to noise of the co-added residuals to observe signs of lensed source images. We also use several methods to compute the probable strong lensing regime for each candidate lens to determine which candidate background galaxies may reside sufficiently near the galaxy centre for strong lensing to occur. We present the spectroscopic redshifts within a value-added catalogue (VAC) for data release 17 (DR17) of SDSS-IV. We also present the lens candidates, spectroscopic data, and narrow-band images within a VAC for DR17. High resolution follow-up imaging of these lens candidates are expected to yield a sample of confirmed grade-A lenses with sufficient angular size to probe possible discrepancies between the mass derived from a best-fitting lens model, and the dynamical mass derived from the observed stellar velocities.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Status Report on Development of TREAT Water Loop

The Transient Reactor Test (TREAT) facility is a graphite based transient test reactor at the Idaho National Laboratory (INL). TREAT started operation in 1959 and performed thousands of transient irradiations for the primary purpose of nuclear fuel safety research. TREAT operations were suspended in 1994, and then, several years later, resumed reactor operations in 2017 to support development of advanced nuclear fuels. TREAT’s more recent historic focus had been for transients with relevance to sodium cooled fast spectrum reactors. TREAT’s first year of modern experiment work performed in 2018, however, saw the demonstration of new kinds of transients focused on light water reactor (LWR) needs including reactivity initiated accidents (RIA) and loss of coolant accidents (LOCA). The successful outcome of these efforts confirmed TREAT’s viability as a transient neutron source for LWR safety research. Since TREAT’s core is air cooled and provides no “built-in” thermal hydraulic boundary conditions for tests specimens, efforts have been underway to establish water-environment capabilities for testing specimens. Small static water capsules have been established to support single rod RIA testing where transient heating is brief. Similarly, deployment of enhanced water capsules with blowdown capability is nearing completion to support single rod LOCA testing. With careful experiment design these capsules can provide representative temperature response histories and water phase transitions for some experiment parameters. The capsule approach is appropriate for cost-effective early phase phenomena identification studies on novel fuels, or when the important test variables are thought to be fairly well understood so that they can be precisely targeted (such as they are for current fleet fuels with moderate burnup UO2 in uncoated zirconium alloy cladding). Due to lack of forced convection, however, the capsule approach cannot achieve representative temperature histories in all regions of the test fuel simultaneously (e.g. cladding and fuel centerline temperatures) while providing representative timing in water phase transitions. Nor can the capsule approach provide appropriate hydraulic conditions for multi-rod bundle testing. For these reasons, design and development has been undertaken for the TREAT Water-Environment Recirculating Loop (TWERL).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1988

A stereo triangulation system for structural identification: Analytical and experimental results

Identification of large space structures' distributed mass, stiffness, and energy dissipation characteristics poses formidable analytical, numerical, and implementation difficulties. Development of reliable on-orbit structural identification methods is important for implementing active vibration suppression concepts which are under widespread study in the large space structures community. Near the heart of the identification problem lies the necessity of making a large number of spatially distributed measurements of the structure's vibratory response and the associated force/moment inputs with sufficient spatial and frequency resolution. In the present paper, we discuss a method whereby tens of active or passive (retro-reflecting) targets on the structure are tracked simultaneously by the focal planes of two or more video cameras mounted on an adjacent platform. Triangulation (optical ray intersection) of the conjugate image centroids yield inertial trajectories of each target on the structure. Given the triangulated motion of the targets, we apply and extend methodology developed by Creamer, Junkins, and Juang to identify the frequencies, mode shapes, and updated estimates for the mass/stiffness/damping parameterization of the structure. The methodology is semi-automated, for example, the post experiment analysis of the video imagery to determine the inertial trajectories of the targets typically requires less than thirty minutes of real time. Using methodology discussed herein, the frequency response of a large number of points on the structure (where reflective targets are mounted) on the structure can be determined from optical measurements alone. For comparison purposes, we also utilize measurements from accelerometers and a calibrated impulse hammer. While our experimental work remains in a research stage of development, we have successfully tracked and stereo triangulated 20 targets (on a vibrating cantilevered grid structure) at a sample frequency of 200 HZ, and have established conclusively the feasibility and desirability of this approach. We discuss, in summary, recent advances in analog and digital video processing methodology, actuation methods, and bring them to bear on the structural identification problem. We include a brief discussion of our experimental hardware and some recent experimental results which support the practical feasibility of this structural vibration sensing approach.

Junkins, J. L.↗

NASA NTRSDate not supplied

Langley Automated Sensor Inter-calibration System (LASICS): Open Access Tools for Satellite Imager Inter- Calibration

Satellite imager calibration teams are tasked with maintaining stable measurement records to facilitate reliable monitoring of geophysical parameters and ensure dependable input for forecast models. Satellite imagers are neither uniformly calibrated nor radiometrically scaled to a common reference standard. Consistent inter-calibration between various earth-orbiting satellite imager pairs is a critical step in the creation of seamless earth-scene reflectance data records over time for input to higher level algorithms that retrieve earth system climate-sensitive properties. Each imager inherently by virtue of its optics (and associated properties like spectral response etc.) and orbit will have a unique measurement of the same earth-scene reflected signal. A key part of this is the computationally efficient and optimal identification and prediction of science opportunities where the imager pairs from the irrespective earth-orbits near-simultaneously view the same stable terrestrial targets with nearly identical viewing and solar geometry.

Arun Gopalan↗

NASA NTRSDate not supplied

TechEdSat 7, 10, 13, 15: Exo-brake Experiments on the ISS, First Virgin Orbit, and First Firefly-Alpha Test Flights.

The TechEdSat flight series (TES-n), developed by the Nano Orbital Workshop (NOW) group at NASA Ames, has been studying cube satellite re-entry technologies with a focus on Exo-Brake drag device research. An exo-atmospheric braking device, the Exo-Brake uses the tenuous upper atmosphere acting in a free molecular flow regime to enable controllable adjustment of the drag profile of the host spacecraft, currently enabling rapid disposal of small spacecraft after mission conclusion, and eventual targeted de-orbit to a desired entry point at the Von Karman line, or approximately 100km in altitude. The TES-7 mission, flown on the first successful Virgin Orbit flight January 17, 2021, was injected into a 500km, 61-degree inclination orbit, with an expected orbital lifetime of approximately ten years. After successful deployment of a unique hydrogen gas-cell inflation design ‘disposal’-type Mylar Exo-Brake intended to rapidly de-orbit the spacecraft, the maximum expected orbital lifetime of the TES-7 spacecraft was successfully reduced from ten years to 1.3 years, an 87% reduction in orbit lifetime via a passive, fuel-less system. The subsequent TES-13 mission utilized a new, less complex ‘disposal’-type Exo-Brake design made from collapsible rigid struts rather than inflated struts to reduce the engineering, construction, and safety complexities introduced by the prior hydrogen gas inflation design. The rigid strut Exo-Brake design is stowed via rotational compression and deploys using only stored spring energy once released via electronic actuator. This new rotation compression storage design has become the new Exo-Brake design standard used on TES missions thanks to its simplicity. Following on the success of this new Exo-Brake design demonstrated by TES-13, the design was further refined to enabled active manipulation of the Exo-Brake effective drag area though a winch-like system. Both the TES-10 and TES-15 spacecraft were equipped with geometrically similar Exo-Brake devices capable of such active drag modulation, with the intent of studying the operational impact of having such devices on cube satellite missions. To increase the survival time of the Exo-Brake at low altitudes and thus gain more experiment time and better guidance capability, TES-15 was equipped with a modulated Exo-Brake constructed from 3M™ Nextel™ 440 ceramic oxide fiber, the same fabric material used in the Space Shuttle TPS system, rather than Mylar. After launching on Alpha Flight 2 October 1st, 2022, Firefly’s first successful launch, TES-15 met the same modulation restrictions as TES-10, with modulation prohibited above 200km to avoid possible collision with other spacecraft. In this case, a low deployment orbit caused an extremely short mission life, which, coupled with delayed spacecraft identification, exacerbated collision concerns and caused performance data of the high-temperature Exo-Brake design to be inconclusive. As such, the Nano Orbital Workshop has taken a new approach of only conducting modulated Exo-Brake research on missions deploying below ISS altitude to avoid collision avoidance restrictions, and is working to improve spacecraft identification and location reporting techniques to increase experiment durations. Upcoming TES mission will therefore use one of two classes of Exo-Brake depending on their target altitude, as to be described in the submission.

M Murbach↗

NASA NTRSDate not supplied

TechEdSat 7, 10, 13, 15: Exo-brake Experiments on the ISS, First Virgin Orbit, and First Firefly-Alpha Test Flights

Marcus Murbach↗

DOE OSTI2021

Early Drug Discovery and Development of Novel Cancer Therapeutics Targeting DNA Polymerase Eta (POLH)

Polymerase eta (or Pol η or POLH) is a specialized DNA polymerase that is able to bypass certain blocking lesions, such as those generated by ultraviolet radiation (UVR) or cisplatin, and is deployed to replication foci for translesion synthesis as part of the DNA damage response (DDR). Inherited defects in the gene encoding POLH (a.k.a., XPV) are associated with the rare, sun-sensitive, cancer-prone disorder, xeroderma pigmentosum, owing to the enzyme’s ability to accurately bypass UVR-induced thymine dimers. In standard-of-care cancer therapies involving platinum-based clinical agents, e.g., cisplatin or oxaliplatin, POLH can bypass platinum-DNA adducts, negating benefits of the treatment and enabling drug resistance. POLH inhibition can sensitize cells to platinum-based chemotherapies, and the polymerase has also been implicated in resistance to nucleoside analogs, such as gemcitabine. POLH overexpression has been linked to the development of chemoresistance in several cancers, including lung, ovarian, and bladder. Co-inhibition of POLH and the ATR serine/threonine kinase, another DDR protein, causes synthetic lethality in a range of cancers, reinforcing that POLH is an emerging target for the development of novel oncology therapeutics. Using a fragment-based drug discovery approach in combination with an optimized crystallization screen, we have solved the first X-ray crystal structures of small novel drug-like compounds, i.e., fragments, bound to POLH, as starting points for the design of POLH inhibitors. The intrinsic molecular resolution afforded by the method can be quickly exploited in fragment growth and elaboration as well as analog scoping and scaffold hopping using medicinal and computational chemistry to advance hits to lead. An initial small round of medicinal chemistry has resulted in inhibitors with a range of functional activity in an in vitro biochemical assay, leading to the rapid identification of an inhibitor to advance to subsequent rounds of chemistry to generate a lead compound. Importantly, our chemical matter is different from the traditional nucleoside analog-based approaches for targeting DNA polymerases.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

A Foundational Study for Normal F8 -Containing Mouse Models for the miRNA Regulation of Hemophilia A: Identification and Analysis of Mouse miRNAs that Downregulate the Murine F8 Gene

Hemophilia A (HA) is associated with defects in the F8 gene, encoding coagulation factor VIII (FVIII). Our previous studies show that F8-targeting micro RNAs (miRNAs), a group of small RNAs involved in gene regulation, can downregulate F8 expression causing HA in individuals with normal F8-genotypes and increased HA severity in patients with mutations in F8. Understanding the mechanistic underpinnings of human genetic diseases caused or modulated by miRNAs require a small animal model, such as a mouse model. Here, we report a foundational study to develop such a model system. We identified the mouse 3'untranslated region (3'UTR) on murine F8-mRNA (muF8-mRNA) that can bind to murine miRNAs. We then selected three miRNAs for evaluation: miR-208a, miR-351 and miR-125a. We first demonstrate that these three miRNAs directly target the 3'UTR of muF8-mRNA and reduce the expression of a reporter gene (luciferase) mRNA fused to the muF8-3' UTR in mammalian cells. Furthermore, in mouse cells that endogenously express the F8 gene and produce FVIII protein, the ectopic expression of these miRNAs downregulated F8-mRNA and FVIII protein. These results provide proof-of-concept and reagents as a foundation for using a normal F8-containing mouse as a model for the miRNA regulation of normal F8 in causing or aggravating the genetic disease HA.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

The SHMS 11 GeV/c spectrometer in Hall C at Jefferson Lab

The Super High Momentum Spectrometer (SHMS) has been built for Hall C at the Thomas Jefferson National Accelerator Facility (Jefferson Lab). With a momentum capability reaching 11 GeV/ c , the SHMS provides measurements of charged particles produced in electron-scattering experiments using the maximum available beam energy from the upgraded Jefferson Lab accelerator. The SHMS is an ion-optics magnetic spectrometer comprised of a series of new superconducting magnets which transport charged particles through an array of triggering, tracking, and particle-identification detectors that measure momentum, energy, angle and position in order to allow kinematic reconstruction of the events back to their origin at the scattering target. The detector system is protected from background radiation by a sophisticated shielding enclosure. The entire spectrometer is mounted on a rotating support structure which permits measurements to be taken with a large acceptance over laboratory scattering angles from 5.5° to 40°, thus allowing a wide range of low cross-section experiments to be conducted. Finally, these experiments complement and extend the previous Hall C research program to higher energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Learning to Correct Climate Projection Biases

The fidelity of climate projections is often undermined by biases in climate models due to their simplification or misrepresentation of unresolved climate processes. While various bias correction methods have been developed to post-process model outputs to match observations, existing approaches usually focus on limited, low-order statistics, or break either the spatiotemporal consistency of the target variable, or its dependency upon model resolved dynamics. We develop a Regularized Adversarial Domain Adaptation (RADA) methodology to overcome these deficiencies, and enhance efficient identification and correction of climate model biases. Instead of pre-assuming the spatiotemporal characteristics of model biases, we apply discriminative neural networks to distinguish historical climate simulation samples and observation samples. The evidences based on which the discriminative neural networks make distinctions are applied to train the domain adaptation neural networks to bias correct climate simulations. We regularize the domain adaptation neural networks using cycle-consistent statistical and dynamical constraints. An application to daily precipitation projection over the contiguous United States shows that our methodology can correct all the considered moments of daily precipitation at approximately $1^\circ$ resolution, ensures spatiotemporal consistency and inter-field correlations, and can discriminate between different dynamical conditions. Our methodology offers a powerful tool for disentangling model parameterization biases from their interactions with the chaotic evolution of climate dynamics, opening a novel avenue toward big-data enhanced climate predictions.

58 GEOSCIENCES↗

DOE OSTI2024

Terahertz parametric amplification as a reporter of exciton condensate dynamics

Condensates are a hallmark of emergence in quantum materials with superconductors and charge density wave as prominent examples. An excitonic insulator (EI) is an intriguing addition to this library, exhibiting spontaneous condensation of electron-hole pairs. However, condensate observables can be obscured through parasitic coupling to the lattice. Time-resolved terahertz (THz) spectroscopy can disentangle such obscurants through measurement of the quantum dynamics. We target Ta 2 NiSe 5 , a putative room-temperature EI where electron-lattice coupling dominates the structural transition (T c = 326 K), hindering identification of excitonic correlations. A pronounced increase in the THz reflectivity manifests following photoexcitation and exhibits a BEC-like temperature dependence. This occurs well below the T c , suggesting a novel approach to monitor exciton condensate dynamics. Nonetheless, dynamic condensate-phonon coupling remains as evidenced by peaks in the enhanced reflectivity spectrum at select infrared-active phonon frequencies. This indicates that parametric reflectivity enhancement arises from phonon squeezing, validated using Fresnel-Floquet theory and density functional calculations. In conclusion, our results highlight that coherent dynamics can drive parametric stimulated emission with concomitant possibilities, including entangled THz photon generation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A reduced model for the ITER divertor based on SOLPS solutions for ITER Q = 10 baseline conditions: A. identifying options for the control parameters*

Edge codes such as SOLPS coupled to neutral codes such as EIRENE have become so comprehensive and sophisticated that they now constitute, in effect, 'code-experiments' that, as for actual experiments, can benefit from interpretation using simple models and conceptual frameworks, i.e. reduced models. The first task is the identification of options for the reduced model control parameters that are best suited for control of the action of the divertor, i.e. for control of target power loading and sputter-erosion, primarily. A strong correlation between the electron temperature at the divertor target, T e,t , and the neutral deuterium D 2 density at the target, n D2,t , flux-tube resolved, has recently been reported for a number of code studies including SOLPS-4.3 modeling of a set of ~50 ITER baseline cases: Q DT = 10, q 95 = 3, P SOL = 100 MW, metallic walls, and Ne seeding. This part A of the present study reports new results for largely the same ITER cases, confirming the strong correlations reported earlier between local values of T e,t , and (i) n D2,t , and (ii) normalized volumetric losses of power and pressure in the divertor. Strong correlations have now also been found, and are reported here for the first time, between T e,t and all of the divertor target quantities of practical interest. A physical explanation for this surprising result has not been fully identified; nevertheless it has encouraging implications for reduced modeling of the ITER divertor. For such ITER conditions, (i) the global Ne injection rate, Inj Ne [Ne/s], and (ii) the electron temperature at the location on the target where the peak power deposition occurs, T e,t @q ⊥,pk (eV), are found to be promising reduced model control parameters. In the companion report, part B, a reduced model for the ITER divertor is developed and described in detail, based on reversed-direction 2 point modelling, Rev2PM. The input to the reduced model is a value of the variable pair (T et @q ⟂,pk ,Inj Ne ) and the output are values of the various target as well as divertor-entrance quantities of practical interest, e.g. q ⊥,pk , n e,Xpt (the electron density at the poloidal location of the X-point), etc. In part B the reduced model is quantitatively characterized using one half of the code cases; it is then used to successfully predict (replicate) the code values of e.g. n e,Xpt for the other half of the cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗