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DOE OSTI2017

Multi-machine analysis of termination scenarios with comparison to simulations of controlled shutdown of ITER discharges

To improve our understanding of the dynamics and control of ITER terminations, a study has been carried out on data from existing tokamaks. The aim of this joint analysis is to compare the assumptions for ITER terminations with the present experience basis. The study examined the parameter ranges in which present day devices operated during their terminations, as well as the dynamics of these parameters. The analysis of a database, built using a selected set of experimental termination cases, showed that, the H-mode density decays slower than the plasma current ramp-down. The consequential increase in fGW limits the duration of the H-mode phase or result in disruptions. The lower temperatures after the drop out of H-mode will allow the plasma internal inductance to increase. But vertical stability control remains manageable in ITER at high internal inductance when accompanied by a strong elongation reduction. This will result in ITER terminations remaining longer at low q (q95~3) than most present-day devices during the current ramp-down. A fast power ramp-down leads to a larger change in βp at the H-L transition, but the experimental data showed that these are manageable for the ITER radial position control. The analysis of JET data shows that radiation and impurity levels significantly alter the H-L transition dynamics. Self-consistent calculations of the impurity content and resulting radiation should be taken into account when modelling ITER termination scenarios. Here, the results from this analysis can be used to better prescribe the inputs for the detailed modelling and preparation of ITER termination scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Quantum material topology via defect engineering

Current approaches of discovering new topological quantum materials, such as (magnetic) Weyl materials, by screening material databases or by rational design suffer from experimental challenges in growing the material in the desired geometry, hampering their potential applications. We take an approach of defect-engineering a topology starting from systems with experimentally well-controlled growth . Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking time-reversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and band-structure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Cr-doped SnTe is a Weyl semimetal. We have computed its classic Fermi-arc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~ 250 Ω - 1 cm - 1 . We predict a large Curie temperature ( T c ) of 62 K even at 3.3 % doping, with both T c and AHC being tunable with Cr concentration, suggesting potential for room-temperature applications. Our study in general paves the way for defect-designing room-temperature topological quantum phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network

Atomic and molecular properties could be evaluated from the fundamental Schrodinger’s equation and therefore represent different modalities of the same quantum phenomena. Here, we present AIMNet, a modular and chemically inspired deep neural network potential. We used AIMNet with multitarget training to learn multiple modalities of the state of the atom in a molecular system. The resulting model shows on several benchmark datasets state-of-the-art accuracy, comparable to the results of orders of magnitude more expensive DFT methods. It can simultaneously predict several atomic and molecular properties without an increase in the computational cost. With AIMNet, we show a new dimension of transferability: the ability to learn new targets using multimodal information from previous training. The model can learn implicit solvation energy (SMD method) using only a fraction of the original training data and an archive median absolute deviation error of 1.1 kcal/mol compared to experimental solvation free energies in the MNSol database.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Changes in extremely hot days under stabilized 1.5 and 2.0 °C global warming scenarios as simulated by the HAPPI multi-model ensemble

Abstract. The half a degree additional warming, prognosis and projected impacts (HAPPI) experimental protocol provides a multi-model database to compare the effects of stabilizing anthropogenic global warming of 1.5 °C over preindustrial levels to 2.0 °C over these levels. The HAPPI experiment is based upon large ensembles of global atmospheric models forced by sea surface temperature and sea ice concentrations plausible for these stabilization levels. This paper examines changes in extremes of high temperatures averaged over three consecutive days. Changes in this measure of extreme temperature are also compared to changes in hot season temperatures. We find that over land this measure of extreme high temperature increases from about 0.5 to 1.5 °C over present-day values in the 1.5 °C stabilization scenario, depending on location and model. We further find an additional 0.25 to 1.0 °C increase in extreme high temperatures over land in the 2.0 °C stabilization scenario. Results from the HAPPI models are consistent with similar results from the one available fully coupled climate model. However, a complicating factor in interpreting extreme temperature changes across the HAPPI models is their diversity of aerosol forcing changes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1997

Organometallic Polymeric Conductors

For aerospace applications, the use of polymers can result in tremendous weight savings over metals. Suitable polymeric materials for some applications like EMI shielding, spacecraft grounding, and charge dissipation must combine high electrical conductivity with long-term environmental stability, good processability, and good mechanical properties. Recently, other investigators have reported hybrid films made from an electrically conductive polymer combined with insulating polymers. In all of these instances, the films were prepared by infiltrating an insulating polymer with a precursor for a conductive polymer (either polypyrrole or polythiophene), and oxidatively polymerizing the precursor in situ. The resulting composite films have good electrical conductivity, while overcoming the brittleness inherent in most conductive polymers. Many aerospace applications require a combination of properties. Thus, hybrid films made from polyimides or other engineering resins are of primary interest, but only if conductivities on the same order as those obtained with a polystyrene base could be obtained. Hence, a series of experiments was performed to optimize the conductivity of polyimide-based composite films. The polyimide base chosen for this study was Kapton. 3-MethylThiophene (3MT) was used for the conductive phase. Three processing variables were identified for producing these composite films, namely time, temperature, and oxidant concentration for the in situ oxidation. Statistically designed experiments were used to examine the effects of these variables and synergistic/interactive effects among variables on the electrical conductivity and mechanical strength of the films. Multiple linear regression analysis of the tensile data revealed that temperature and time have the greatest effect on maximum stress. The response surface of maximum stress vs. temperature and time (for oxidant concentration at 1.2 M) is shown. Conductivity of the composite films was measured for over 150 days in air at ambient temperature. The conductivity of the films dropped only half an order of magnitude in that time. Films aged under vacuum at ambient temperature diminished slightly in conductivity in the first day, but did not change thereafter. An experimental design approach will be applied to maximize the efficiency of the laboratory effort. The material properties (initial and long term) will also be monitored and assessed. The experimental results will add to the existing database for electrically conductive polymer materials. Attachments: 1) Synthesis Crystal Structure, and Polymerization of 1,2:5,6:9,10-Tribenzo-3,7,11,13-tetradehydro(14) annulene. 2) Reinvestigation of the Photocyclization of 1,4-Phenylene Bis(phenylmaleic anhydride): Preparation and Structure of (5)Helicene 5,6:9,10-Dianhydride. 3) Preparation and Structure Charecterization of a Platinum Catecholate Complex Containing Two 3-Ethynyltheophone Groups. and 4) Rigid-Rod Polymers Based on Noncoplanar 4,4'-Biphenyldiamines: A Review of Polymer Properties vs Configuration of Diamines.

Youngs, Wiley J.↗

NASA NTRS2000

Cyclic Oxidation Testing and Modelling: A NASA Lewis Perspective

The Materials Division of the NASA Lewis Research Center has been heavily involved in the cyclic oxidation of high temperature materials for 30 years. Cyclic furnace and burner rig apparati have been developed, refined, and replicated to provide a large scale facility capable of evaluating many materials by a standard technique. Material behavior is characterized by weight change data obtained throughout the test, which has been modelled in a step-wise process of scale growth and spallation. This model and a coupled diffusion model have successfully described cyclic behavior for a number of systems and have provided insights regarding life prediction and variations in the spalling process. Performance ranking and mechanistic studies are discussed primarily for superalloys and coating alloys. Similar cyclic oxidation studies have been performed on steels, intermetallic compounds, thermal barrier coatings, ceramics, and ceramic composites. The most common oxidation test was performed in air at temperatures ranging from 800 deg. to 1600 C, for times up to 10000 h, and for cycle durations of 0.1 to 1000 h. Less controlled, but important, test parameters are the cooling temperature and humidity level. Heating and cooling rates are not likely to affect scale spallation. Broad experience has usually allowed for considerable focus and simplification of these test parameters, while still revealing the principal aspects of material behavior and performance. Extensive testing has been performed to statistically model the compositional effects of experimental alloys and to construct a comprehensive database of complex commercial alloys.

Smialek, J. L.↗

NASA NTRS2010

Spontaneous Raman Scattering Diagnostics: Applications in Practical Combustion Systems

In this chapter, the recent advancements and practical aspects of laser SRS diagnostics have been reviewed wi til regards to applications in practical combustion systems. Clearly, SRS represents a theoretically and experimentally mature diagnostic technology that has become an essential tool for multiscalar measurements in turbulent combustion at elevated pressures. Today, time-, space-, spectrally, and even polarization-resolved S RS diagnostics is at hand, with aid from recent innovations in theoretical and technological developments on electro-optical or electromechanical devices. Whilst a linear increase in SRS signals can be expected in high-pressure systems (this is perhaps one of the most important advantages for using SRS in high-pressure systems), there are practical (often severe) restrictions associated with pressurized vessels, due mainly to the limited degree of optical access. This narrows ti,e available choice of diagnostics that can be employed at any given time. Point-wise SRS diagnostics provides the highest accuracy on the chemical species and temperature measurements, and will continue to remain a vital approach for the study in such harsh environments. The practical design considerations and hands-on set-up guide for SRS diagnostics provided in this chapter are rarely presented elsewhere. Although the second-harmonic Nd:YAG pulsed laser (532 nm), combined with pulse-stretching optics or the recently introduced White Cell-based laser, seems to be the most favored excitation source of choice by the research community, UV excitation will undoubtedly continue to be used on many occasions, and especially in sooting flames. Detection methods may be divided into ICCD-based nanosecond-gate detection or a rotary-chopper electromechanical shutter-based CCD array detection, and the levels of background flame emission in individual cases would determine this critical design choice. Here, a process of Raman signal calibration based on ti,e crosstalk matrix formalism was explained step-by-step. As tI,is process may be very time-consuming and expensive, a well-planned experimental approach (01' building a transferable calibration database or library (at least with in a user's own facility over a series of different testing and runs) is vitally important. Hands on advice on the design and construction of flow control systems for high pressure burner facilities were also presented.

Kojima, Jun↗

DOE OSTI2017

White Paper on Nuclear Data Needs and Capabilities for Basic Science

Reliable nuclear structure and reaction data represent the fundamental building blocks of nuclear physics and astrophysics research, and are also of importance in many applications. There is a continuous demand for high-quality updates of the main nuclear physics databases via the prompt compilation and evaluation of the latest experimental and theoretical results. The nuclear physics research community benefits greatly from comprehensive, systematic and up-to-date reviews of the experimentally determined nuclear properties and observables, as well as from the ability to rapidly access these data in user-friendly forms. Such credible databases also act as a bridge between science, technology, and society by making the results of basic nuclear physics research available to a broad audience of users, and hence expand the societal utilization of nuclear science. Compilation and evaluation of nuclear data has deep roots in the history of nuclear science research, as outlined in Appendix 1. They have an enormous impact on many areas of science and applications, as illustrated in Figure 2 for the Evaluated Nuclear Structure Data File (ENSDF) database. The present workshop concentrated on the needs of the basic nuclear science community for data and capabilities. The main role of this community is to generate and use data in order to understand the basic nuclear forces and interactions that are responsible for the existence and the properties of all nuclides and, as a consequence, to gain knowledge about the origins, evolution and structure of the universe. Thus, the experiments designed to measure a wealth of nuclear properties towards these fundamental scientific goals are typically performed from within this community.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1995

NUCFRG2: An evaluation of the semiempirical nuclear fragmentation database

A semiempirical abrasion-ablation model has been successful in generating a large nuclear database for the study of high charge and energy (HZE) ion beams, radiation physics, and galactic cosmic ray shielding. The cross sections that are generated are compared with measured HZE fragmentation data from various experimental groups. A research program for improvement of the database generator is also discussed.

Wilson, J. W.↗

DOE OSTI2022

Application of machine learning and artificial intelligence to extend EFIT equilibrium reconstruction

Recent progress in the application of machine learning (ML)/artificial intelligence (AI) algorithms to improve the Equilibrium Fitting (EFIT) code equilibrium reconstruction for fusion data analysis applications is presented. A device-independent portable core equilibrium solver capable of computing or reconstructing equilibrium for different tokamaks has been created to facilitate adaptation of ML/AI algorithms. A large EFIT database comprising of DIII-D magnetic, motional Stark effect, and kinetic reconstruction data has been generated for developments of EFIT model-order-reduction (MOR) surrogate models to reconstruct approximate equilibrium solutions. Furthermore, a neural-network MOR surrogate model has been successfully trained and tested using the magnetically reconstructed datasets with encouraging results. Other progress includes developments of a Gaussian process Bayesian framework that can adapt its many hyperparameters to improve processing of experimental input data and a 3D perturbed equilibrium database from toroidal full magnetohydrodynamic linear response modeling using the Magnetohydrodynamic Resistive Spectrum - Feedback (MARS-F) code for developments of 3D-MOR surrogate models.

Gaussian process↗

DOE OSTI2023

Tree-Based Ensemble Learning Models for Wall Temperature Predictions in Post-Critical Heat Flux Flow Regimes at Subcooled and Low-Quality Conditions

Accurately predicting post-critical heat flux (CHF) heat transfer is an important but challenging task in water-cooled reactor design and safety analysis. Although numerous heat transfer correlations have been developed to predict post-CHF heat transfer, these correlations are only applicable to relatively narrow ranges of flow conditions due to the complex physical nature of the post-CHF heat transfer regimes. In this paper, a large quantity of experimental data is collected and summarized from the literature for steady-state subcooled and low-quality film boiling regimes with water as the working fluid in vertical tubular test sections. In addition, a low-quality water film boiling (LWFB) database is consolidated with a total of 22,813 experimental data points, which cover a wide flow range of the system pressure from 0.1 to 9.0 MPa, mass flux from 25 to 2750 kg/m 2 s, and inlet subcooling from 1 to 70 °C. Two machine learning (ML) models, based on random forest (RF) and gradient boosted decision tree (GBDT), are trained and validated to predict wall temperatures in post-CHF flow regimes. The trained ML models demonstrate significantly improved accuracies compared to conventional empirical correlations. To further evaluate the performance of these two ML models from a statistical perspective, three criteria are investigated and three metrics are calculated to quantitatively assess the accuracy of these two ML models. For the full LWFB database, the root-mean-square errors between the measured and predicted wall temperatures by the GBDT and RF models are 5.7% and 6.2%, respectively, confirming the accuracy of the two ML models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Advances in Metallic Fuel Database Development and Data Qualification

The Fuels Irradiation and Physics Database (FIPD [1]) is a comprehensive repository of data and documents related to Uranium-Zirconium based metallic fuel test pins. This database stores operational conditions of these pins, calculated using a suite of Argonne National Laboratory analysis codes developed during the Integral Fast Reactor (IFR) program. Key calculated data include axial distributions of power, temperature, fluence, burnup, and isotopic densities. Additionally, the FIPD holds post-irradiation examination (PIE) data such as fission gas release, gas chemistry measurements, and axial distributions derived from profilometry, gamma scanning, and neutron radiography. Complementing these data is an extensive archive of documents related to various pins and experiments. These include raw PIE records, design details, safety analyses, and operational reports. More detail about FIPD can be found in ref. [2]. The database development is an ongoing effort covering metallic fuel experiments from the Experimental Breeder Reactor II (EBR-II) and the Fast Flux Test Facility (FFTF). The recent improvements to the database and the data QA status are summarized in this paper.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Reflections on one million compounds in the open quantum materials database (OQMD)

Abstract Density functional theory (DFT) has been widely applied in modern materials discovery and many materials databases, including the open quantum materials database (OQMD), contain large collections of calculated DFT properties of experimentally known crystal structures and hypothetical predicted compounds. Since the beginning of the OQMD in late 2010, over one million compounds have now been calculated and stored in the database, which is constantly used by worldwide researchers in advancing materials studies. The growth of the OQMD depends on project-based high-throughput DFT calculations, including structure-based projects, property-based projects, and most recently, machine-learning-based projects. Another major goal of the OQMD is to ensure the openness of its materials data to the public and the OQMD developers are constantly working with other materials databases to reach a universal querying protocol in support of the FAIR data principles.

08 HYDROGEN↗

DOE OSTI2026

Fuel-Cladding Eutectic Study of Legacy Fast Flux Test Facility (FFTF) MFF HT9/U-10Zr Metallic Fuel

This report presents the first systematic investigation of fuel-cladding eutectic interaction (FCEI) in irradiated HT9/U-10Zr metallic fuel from the Fast Flux Test Facility (FFTF) Materials Fuels Form (MFF) program, using differential scanning calorimetry (DSC) coupled with scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS). Two irradiated fuel cross-sections, MNT07H (9.5 at% burnup, x/L = 0.78) and MNT08H (7.0 at% burnup, x/L = 0.93), were subjected to three successive isothermal annealing rounds (R1–R3) at 820°C for 20 minutes each, yielding a cumulative transient duration of one hour. This study directly addresses a recognized gap in the existing FCEI database, which previously lacked irradiated HT9/U-10Zr data at burnup levels above 8 at%. Two principal findings emerge from the study. First, for both samples, FCEI remained spatially confined within the pre-existing fuel-cladding chemical interaction (FCCI) zone boundaries after R3, with no measurable eutectic penetration into unaffected cladding beyond the original FCCI layer. This self-limiting behavior is consistent with historical Fuel Behavior Test Apparatus (FBTA) results and is attributed to the near-eutectic phase composition of the FCCI zone, which rapidly absorb the available eutectic-forming constituents and then stall penetration once the FCCI zone is consumed. A comparison with unirradiated surrogate data further supports this mechanism: whereas a U–34 at.% Fe sample would be expected to show ~176 µm of iron penetration under comparable conditions, the irradiated samples exhibited only ~20 µm, a discrepancy attributed to irradiation-induced interfacial porosity and pre-existing FCCI composition gradients. Second, for MNT08H, FCEI was observed exclusively on the half of the cladding circumference where pre-existing steady-state FCCI was present, with no detectable FCEI on the opposite half. Three hypotheses are proposed to explain this asymmetry: the inhibiting role of a zirconium-rich rind at the fuel-cladding interface; the chemical sequestration of iron by redistributed zirconium within the fuel matrix; and the persistence of fuel-cladding gaps on the FCEI-free half that preclude direct contact. All three hypotheses require further experimental investigation. The results extend the empirical FCEI database into higher-burnup territory and demonstrate the viability of DSC-based testing as a substitute for the no-longer-available FBTA apparatus. Future work will include additional cross-section testing, compilation of the full FCEI dataset, model evaluation, and DSC testing of ternary fuel compositions to broaden the experimental basis for safety assessment of sodium-cooled fast reactor systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2018

Nosetip Bluntness Effects on Transition at Hypersonic Speeds: Experimental and Numerical Analysis Under NATO STO AVT-240

The existing database of transition measurements in hypersonic ground facilities has established that the onset of boundary layer transition over a circular cone at zero angle of attack shifts downstream as the nosetip bluntness is increased with respect to a sharp cone. However, this trend is reversed at sufficiently large values of the nosetip Reynolds number, so that the transition onset location eventually moves upstream with a further increase in nosetip bluntness. This transition reversal phenomenon, which cannot be explained on the basis of linear stability theory, was the focus of a collaborative investigation under the NATO STO group AVT-240 on Hypersonic Boundary-Layer Transition Prediction. The current paper provides an overview of that effort, which included wind tunnel measurements in three different facilities and theoretical analysis related to modal and nonmodal amplification of boundary layer disturbances. Because neither first and second-mode waves nor entropy-layer instabilities are found to be substantially amplified to initiate transition at large bluntness values, transient (i.e., nonmodal) disturbance growth has been investigated as the potential basis for a physics-based model for the transition reversal phenomenon. Results of the transient growth analysis indicate that disturbances that are initiated within the nosetip or in the vicinity of the juncture between the nosetip and the frustum can undergo relatively significant nonmodal amplification and that the maximum energy gain increases nonlinearly with the nose radius of the cone. This finding does not provide a definitive link between transient growth and the onset of transition, but it is qualitatively consistent with the experimental observations that frustum transition during the reversal regime was highly sensitive to wall roughness, and furthermore, was dominated by disturbances that originated near the nosetip.

Numerical analysis↗

NASA NTRS2005

Cross Section Sensitivity and Propagated Errors in HZE Exposures

It has long been recognized that galactic cosmic rays are of such high energy that they tend to pass through available shielding materials resulting in exposure of astronauts and equipment within space vehicles and habitats. Any protection provided by shielding materials result not so much from stopping such particles but by changing their physical character in interaction with shielding material nuclei forming, hopefully, less dangerous species. Clearly, the fidelity of the nuclear cross-sections is essential to correct specification of shield design and sensitivity to cross-section error is important in guiding experimental validation of cross-section models and database. We examine the Boltzmann transport equation which is used to calculate dose equivalent during solar minimum, with units (cSv/yr), associated with various depths of shielding materials. The dose equivalent is a weighted sum of contributions from neutrons, protons, light ions, medium ions and heavy ions. We investigate the sensitivity of dose equivalent calculations due to errors in nuclear fragmentation cross-sections. We do this error analysis for all possible projectile-fragment combinations (14,365 such combinations) to estimate the sensitivity of the shielding calculations to errors in the nuclear fragmentation cross-sections. Numerical differentiation with respect to the cross-sections will be evaluated in a broad class of materials including polyethylene, aluminum and copper. We will identify the most important cross-sections for further experimental study and evaluate their impact on propagated errors in shielding estimates.

Heinbockel, John H.↗

NASA NTRS1984

Coolant passage heat transfer with rotation, a progress report

The objective of this 36-month experimental and analytical program is to develop a heat transfer and pressure drop database, computational fluid dynamic techniques, and correlations for multipass rotating coolant passages with and without flow turbulators. The experimental effort will be focused on the simulation of configurations and conditions expected in the blades of advanced aircraft high pressure turbines so that the effects of Coriolis and buoyancy forces on the coolant side flow can be rationally included in the design of turbine blades.

Kopper, F. C.↗

DOE OSTI2022

EXFOR-NSR PDF database: a system for nuclear knowledge preservation and data curation

Current needs of nuclear science and technology include complete, well-documented, and easily verifiable nuclear data. The complete data records require supporting nuclear bibliography, presently stored in dedicated libraries, in addition, to actual data. Additionally, experimental nuclear reaction data (EXFOR) and Nuclear Science References (NSR) databases contain compilations based on primary (journals) and secondary (conference proceedings, theses, preprints, etc.) publications, and data received from authors via private communications. The secondary library materials and private communications often represent a bottleneck for nuclear data verification, compilation, evaluation, and dissemination activities. To address this issue, bibliographic materials were scanned into PDF (Portable Document Format) files and uploaded in a relational database. The traditional scope of nuclear databases that includes meta-data and numbers derived from data in specialized formats was broadened to accommodate the large volumes of original nuclear data publications. The complete PDF publication files were stored in a relational database as Binary Large OBjects (BLOB). This unique collection of nuclear data compilations and supporting publications generate many opportunities for machine learning applications. The Web interfaces for authorized and public access to the EXFOR-NSR nuclear publications database were implemented at the U.S. National Nuclear Data Center, https://www.nndc.bnl.gov/ and IAEA Nuclear Data Section, https://www-nds.iaea.org/ . The current system is complementary to major nuclear libraries and narrowly focused on nuclear data compilation and evaluation procedures. The contents of the PDF database, details of implementation, and Web interface are described. New capabilities for data curation, knowledge preservation, worldwide dissemination, and natural language processing (NLP) applications are given.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗