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DOE OSTI2024

Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale computational resources present a significant bottleneck. Furthermore, examples of large-scale computational discovery carried through experimental validation remain scarce, especially for materials with product applicability. In this paper, we demonstrate how this vision became reality by first combining state-of-the-art artificial intelligence (AI) models and traditional physics-based models on cloud high performance computing (HPC) resources to quickly navigate through more than 32 million candidates and predict around half a million potentially stable materials. Focusing on solid-state electrolytes for battery applications, our discovery pipeline further identified 18 promising candidates with new compositions and rediscovered a decade’s worth of collective knowledge in the field as a byproduct. By employing around one thousand virtual machines in the cloud, this process took less than 80 hours. We then synthesized and experimentally characterized the structures and conductivities of our top candidates, the Na x Li 3-x YCl 6 (0.5 ≤ x ≤ 2.5) series, demonstrating the potential of these compounds to serve as solid electrolytes. Additional candidate materials are currently under experimental investigation that could offer more examples of the computational discovery of new phases of Li- and Na-conducting solid electrolytes. We believe this unprecedented approach of synergistically integrating AI models and cloud HPC not only accelerates materials discovery but also showcases the potency of AI-guided experimentation in unlocking transformative scientific breakthroughs with real-world applications.

36 MATERIALS SCIENCE↗

NASA NTRS1996

The Development of Methodologies and Solvent Systems to Replace CFC-113 in the Validation of Large-Scale Spacecraft Hardware

Liquid oxygen is used as the oxidizer for the liquid fueled main engines during the launch of the space shuttle. Any hardware that comes into contact with pure oxygen either during servicing of the shuttle or in the operation of the shuttle must be validated as being free of nonvolatile residue (NVR). This is a safety requirement to prevent spontaneous combustion of carbonaceous NVR if it was to come into contact with pure oxygen. Previous NVR validation testing of space hardware used Freon (CFC-113) as the test solvent. Because CFC-113 no longer can be used, a program was conducted to develop a NVR test procedure that uses a safe environmentally friendly solvent. The solvent that has been used in the new NVR test procedure is water. Work that has been conducted over the past three years has served to demonstrate that when small parts are subjected to ultrasound in a water bath and NVR is present a sufficient quantity is dispersed into the water to analyze for its concentration by the TOC method. The work that is described in this report extends the water wash NVR validation test to large-scale parts; that is, parts too large to be subjected to ultrasound. The method consists of concentrating the NVR in the water wash onto a bed of silica gel. The total adsorbent bed is then analyzed for TOC content by using a solid sample probe. Work that has been completed thus far has demonstrated that hydrocarbon based NVR's can be detected at levels of less than 0.1 mg per square foot of part's surface area by using a simple water wash.

Clausen, Christian A., III↗

DOE OSTI2025

Fundamental microscopic properties as predictors of large-scale quantities of interest: Validation through grain boundary energy trends

Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. Here, we propose that such correlations can be efficiently discovered through simulations utilizing approximate interatomic potentials (IPs), which serve as an ensemble of “synthetic materials”. As a proof of principle we build a regression model relating canonical properties to the symmetric tilt grain boundary (GB) energy curves in face-centered cubic crystals, characterized by the scaling factor in the universal lattice matching model of Runnels et al. (2016), which we take to be our QoI. Our analysis recovers known correlations of GB energy to other properties and discovers new ones. We also demonstrate, using available density functional theory (DFT) GB energy data, that the regression model constructed from IP data is consistent with DFT results, confirming the assumption that the IPs and DFT belong to same statistical pool and thereby validating the approach. Regression models constructed in this fashion can be used to predict large-scale QoIs based on first-principles data and provide a general method for training IPs for QoIs beyond the scope of first-principles calculations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Expanded Validation of Uranium Systems with the KENO Monte Carlo Codes and SCALE 6.2.4

The development of accident-tolerant fuel and advanced reactors fueled with high-assay low-enriched uranium has created an increased focus on systems with uranium enrichments between 5 and 20 wt % 235 U. SCALE criticality safety validation reports generated at Oak Ridge National Laboratory contain very few benchmark experiments in this range. The work presented herein is an initial investigation of expanded validation of the entire range of enrichments for uranium-fueled systems, including consideration of over 300 newly developed KENO models. The vast majority of the new models are between 4.4 wt % and 37.5 wt % enrichment and include a variety of thermal, intermediate, and mixed neutron spectra. This work finds no strong evidence of an enrichment-dependent bias, but there are indications of a spectrum-dependent bias. There are, however, only a limited number of independent experiments included at this time to distinguish intermediate enrichment effects from intermediate spectrum effects. Further work in this area is ongoing for intermediate enrichment systems. In the long run, the addition of these models to the Verified, Archived Library and Inputs and Data is planned, as funding and staff availability allow.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1982

Full-scale flammability test data for validation of aircraft fire mathematical models

Twenty-five large scale aircraft flammability tests were conducted in a Boeing 737 fuselage at the NASA Johnson Space Center (JSC). The objective of this test program was to provide a data base on the propagation of large scale aircraft fires to support the validation of aircraft fire mathematical models. Variables in the test program included cabin volume, amount of fuel, fuel pan area, fire location, airflow rate, and cabin materials. A number of tests were conducted with jet A-1 fuel only, while others were conducted with various Boeing 747 type cabin materials. These included urethane foam seats, passenger service units, stowage bins, and wall and ceiling panels. Two tests were also included using special urethane foam and polyimide foam seats. Tests were conducted with each cabin material individually, with various combinations of these materials, and finally, with all materials in the cabin. The data include information obtained from approximately 160 locations inside the fuselage.

Kuminecz, J. F.↗

DOE OSTI2024

A digital twin solution for floating offshore wind turbines validated using a full-scale prototype

Abstract. In this work, we implement, verify, and validate a physics-based digital twin solution applied to a floating offshore wind turbine. The digital twin is validated using measurement data from the full-scale TetraSpar prototype. We focus on the estimation of the aerodynamic loads, wind speed, and section loads along the tower, with the aim of estimating the fatigue lifetime of the tower. Our digital twin solution integrates (1) a Kalman filter to estimate the structural states based on a linear model of the structure and measurements from the turbine, (2) an aerodynamic estimator, and (3) a physics-based virtual sensing procedure to obtain the loads along the tower. The digital twin relies on a set of measurements that are expected to be available on any existing wind turbine (power, pitch, rotor speed, and tower acceleration) and motion sensors that are likely to be standard measurements for a floating platform (inclinometers and GPS sensors). We explore two different pathways to obtain physics-based models: a suite of dedicated Python tools implemented as part of this work and the OpenFAST linearization feature. In our final version of the digital twin, we use components from both approaches. We perform different numerical experiments to verify the individual models of the digital twin. In this simulation realm, we obtain estimated damage equivalent loads of the tower fore–aft bending moment with an accuracy of approximately 5 % to 10 %. When comparing the digital twin estimations with the measurements from the TetraSpar prototype, the errors increased to 10 %–15 % on average. Overall, the accuracy of the results is promising and demonstrates the possibility of using digital twin solutions to estimate fatigue loads on floating offshore wind turbines. A natural continuation of this work would be to implement the monitoring and diagnostics aspect of the digital twin to inform operation and maintenance decisions. The digital twin solution is provided with examples as part of an open-source repository.

17 WIND ENERGY↗

DOE OSTI2026

Advancing SiC clad fuel performance model: bridging micro- and macro-scale models and experimental validation

This report presents a workflow for advancing fuel performance modeling of SiC composite cladding for light-water reactors by linking microscale, experimental data-informed finite element analysis with rod-scale fuel performance codes such as BISON. The workflow uses X-ray computed tomography (XCT) to capture the actual geometry and processing-induced defects of as-fabricated SiC composite tube specimens, particularly porosity and wall-thickness variations, and converts the segmented XCT volumes into image-based finite element meshes for high fidelity structural analysis.

Koyanagi, Takaaki [Oak Ridge National Laboratory (↗

DOE OSTI2025

Unraveling fundamental mechanisms of silicon nitride crystallization in microelectronics manufacturing

This research project investigates the fundamental mechanisms of silicon nitride (SiN) crystallization, aiming to enhance the understanding of this critical material in microelectronics manufacturing. Through a collaborative effort between Sandia National Laboratories, the University of Tennessee, and the University of Florida, we developed a comprehensive framework that integrates experimental techniques, atomistic modeling, meso-scale simulations, and an integrated multi-scale model to capture this physical phenomenon on multiple time and length scales . The project developed a new machine learning based atomistic potential and utilized advanced phase field modeling to capture the complexities of polycrystalline growth and the influence of mechanical stresses on crystallization dynamics. By employing a grain tracker algorithm, the meso-scale model effectively identified and tracked individual crystal grains, enabling the simulation of anisotropic growth behaviors reflective of SiN’s physical properties. The integration of atomistic simulations with meso-scale modeling created a powerful multi-scale framework that validated atomistic inputs and enhanced predictive accuracy for crystallization dynamics at larger scales, validated experimentally. This adaptable modeling capability not only accelerates development times by informing manufacturing processes but also serves as a valuable starting point for understanding crystallization physics in similar materials. The insights gained from this research unlock new opportunities for the development of advanced materials tailored for future microelectronics and photonics applications. Overall, this project represents a significant advancement in understanding of fundamental physics of SiN and establishes a foundation for future research in material science, bridging the gap between atomic-level phenomena and macroscopic material behaviors for practical applications.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Aeroacoustics of advanced propellers

The aeroacoustics of advanced, high speed propellers (propfans) are reviewed from the perspective of NASA research conducted in support of the Advanced Turboprop Program. Aerodynamic and acoustic components of prediction methods for near and far field noise are summarized for both single and counterrotation propellers in uninstalled and configurations. Experimental results from tests at both takeoff/approach and cruise conditions are reviewed with emphasis on: (1) single and counterrotation model tests in the NASA Lewis 9 by 15 (low speed) and 8 by 6 (high speed) wind tunnels, and (2) full scale flight tests of a 9 ft (2.74 m) diameter single rotation wing mounted tractor and a 11.7 ft (3.57 m) diameter counterrotation aft mounted pusher propeller. Comparisons of model data projected to flight with full scale flight data show good agreement validating the scale model wind tunnel approach. Likewise, comparisons of measured and predicted noise level show excellent agreement for both single and counterrotation propellers. Progress in describing angle of attack and installation effects is also summarized. Finally, the aeroacoustic issues associated with ducted propellers (very high bypass fans) are discussed.

Groeneweg, John F.↗

NASA NTRS1990

Aeroacoustics of advanced propellers

Groeneweg, John F.↗

NASA NTRS2002

The Southern African Regional Science Initiative (SAFARI 2000): Overview of the Dry Season Field Campaign

The Southern African Regional Science Initiative (SAFARI 2000) is an international project investigating the earth atmosphere -human system in southern Africa. The programme was conducted over a two year period from March 1999 to March 2001. The dry season field campaign (August-September 2000) was the most intensive activity involved over 200 scientist from eighteen countries. The main objectives were to characterize and quantify biogenic, pyrogenic and anthropogenic aerosol and trace gas emissions and their transport and transformations in the atmosphere and to validate NASA's Earth Observing System's Satellite Terra within a scientific context. Five aircraft-- two South African Weather Service Aeorcommanders, the University of Washington's CV-880, the U.K. Meteorological Office's C-130, and NASA's ER-2 --with different altitude capabilities, participated in the campaign. Additional airborne sampling of southern African air masses, that had moved downwind of the subcontinent, was conducted by the CSIRO over Australia. Multiple Observations were made in various geographical sections under different synoptic conditions. Airborne missions were designed to optimize the value of synchronous over-flights of the Terra Satellite platform, above regional ground validation and science targets. Numerous smaller scale ground validation activities took place throughout the subcontinent during the campaign period.

Swap, R. J.↗

NASA NTRSDate not supplied

The Radiometric Scaling of the MODIS and VIIRS Imagers to a Common Reference and Stability Analysis for the Next Edition of CERES Products

The NASA CERES project has provided the climate quality observed TOA and computed surface fluxes to the scientific community. CERES uses MODIS and VIIRS imagers to retrieve cloud properties needed to convert Terra, Aqua, NPP, and NOAA-20 CERES footprint radiance observations into fluxes. The imagers are also used to radiometrically scale the geostationary sensors (GEO) radiances to the imager calibration reference to ensure that the GEO derived cloud properties and broadband TOA fluxes are consistent in both space and time. Both the imager and GEO retrieved cloud properties are used to compute the surface fluxes. The CERES imager and GEO calibration team uses ray-matched radiance pairs to radiometrically scale the SNPP and NOAA-20 VIIRS sensors to the Aqua-MODIS calibration reference. The radiometric scaling is further validated using geostationary imagers as transfer radiometers. The team will rely primarily on deep convective clouds to monitor the imager channel calibration stability and to correct for short term calibration drifts. The DSCOVR satellite was launched on February 25, 2015 and orbits around the L1 Lagrange point directly between the Earth and the sun. The EPIC sensor contains no onboard calibration systems. However, multiple inter-calibration studies have shown that the EPIC imager is very stable in time. The excellent radiometric stability of EPIC allows the use of EPIC observations as a stable reference to validate both the short term drift corrections of the imagers, as well as to validate the radiometric scaling factors between them. Examples of the imager relative calibration using EPIC before and after radiometric scaling will be shown along with the results from the use of invariant targets to remove imager calibration drifts.

DSCOVR-EPIC↗

NASA NTRSDate not supplied

On the use of DSCOVR EPIC to monitor the visible calibration stability of polar orbiting imagers to improve the next edition of the CERES climate data record.

The NASA CERES project has provided the climate quality observed TOA and computed surface fluxes to the scientific community. CERES instruments are onboard the Terra, Aqua, NPP, and NOAA-20 spacecraft. CERES uses MODIS and VIIRS imagers to retrieve cloud properties needed to convert CERES footprint radiance observations into fluxes using empirically derived angular directional models obtained during early CERES record. CERES utilizes geostationary sensors to infer the regional diurnal fluxes in between Terra and Aqua CERES observations. The imagers are also used to radiometrically scale the geostationary sensors (GEO) radiances to the imager calibration reference to ensure that the GEO derived cloud properties and broadband TOA fluxes are consistent in both space and time. Both the imager and GEO retrieved cloud properties are used to compute the surface fluxes. The Aqua-MODIS, SNPP-VIIRS, and NOAA-20 VIIRS afternoon imagers will also need to be radiometrically scaled to the same common calibration reference. Although all three imagers employ onboard solar diffusers, the calibration is not consistent over time due to instrument anomalies and ageing of the onboard calibrators. The CERES imager and GEO calibration group (IGCG) has been tasked to remove the imager channel calibration drifts for the next CERES reprocessing effort. The team will rely primarily on deep convective clouds, desert, and polar ice invariant targets to monitor the imager channel stability. The team uses ray-matched radiance pairs to radiometrically scale the SNPP and NOAA-20 VIIRS sensors to Aqua-MODIS. The radiometric scaling is further validated using geostationary imagers as transfer radiometers. The DSCOVR satellite was launched on February 25, 2015 and orbits around the L1 Lagrange point directly between the Earth and the sun. The EPIC instrument onboard DSCOVR employs a CCD array to image the Earth approximately every 2-hours. The EPIC sensor contains no onboard calibration systems. However, multiple inter-calibration studies have shown that the EPIC imager is very stable in time. This is likely due to the DSCOVR satellite being located about a 1.5M km from the Earth, where very little Earth reflected solar radiation degrades the optics. The excellent radiometric stability of EPIC allows the CERES IGCG to utilize the EPIC observations as a stable reference for monitoring the calibration stability of the three afternoon imagers, as well as to validate the radiometric scaling factors between them. Examples of the imager relative calibration using EPIC before and after radiometric scaling will be shown along with the results from the use of invariant targets to remove imager calibration drifts.

DSCOVR-EPIC↗

DOE OSTI2020

Lab-Scale, Closed-Loop Experimental Characterization, Model Refinement, and Validation of a Hydrokinetic Energy-Harvesting Ocean Kite

This paper presents a study wherein we experimentally characterize the dynamics and control system of a lab-scale ocean kite, and then refine, validate, and extrapolate this model for use in a full-scale system. Ocean kite systems, which harvest tidal and ocean current resources through high-efficiency cross-current motion, enable energy extraction with an order of magnitude less material (and cost) than stationary systems with the same rated power output. However, an ocean kite represents a nascent technology that is characterized by relatively complex dynamics and requires sophisticated control algorithms. In order to characterize the dynamics and control of ocean kite systems rapidly, at a relatively low cost, the authors have developed a lab-scale, closed-loop prototyping environment for characterizing tethered systems, whereby 3D printed systems are tethered and flown in a water channel environment. While this system has been shown to be capable of yielding similar dynamic characteristics to some full-scale systems, there are also fundamental limitations to the geometric scales and flow speeds within the water channel environment, making many other real-world scenarios impossible to replicate from the standpoint of dynamic similarity. Here, to address these scenarios, we show how the lab-scale framework is used to refine and validate a scalable dynamic model of a tethered system, which can then be extrapolated to full-scale operation. In this work, we present an extensive case study of this model refinement, validation, and extrapolation on an ocean kite system intended for operation in the Gulf Stream or similar current environments.

42 ENGINEERING↗

NASA NTRS2002

The Southern African Regional Science Initiative (SAFARI 2000). Dry-Season Campaign: An Overview

The Southern African Regional Science Initiative (SAFARI 2000) is an international science project investigating the southern African earth-atmosphere-human system. The experiment was conducted over a two-year period March 1999 - March 2001. The dry season field campaign (August-Steptember 2000) was the most intensive activity and involving over 200 scientists from 18 different nations. The main objectives of this campaign were to characterize and quantify the biogenic, pyrogenic and anthropogenic aerosol and trace gas emissions and their transport and transformations in the atmosphere and to validate the NASA Earth Observing System (EOS) satellite Terra within a scientific context. Five aircraft, namely two South African Weather Service aircraft, University of Washington CV-580, the UK Meteorological Office C-130 and the NASA ER-2, with different altitude capabilities, participated in the campaign. Additional airborne sampling of southern African air masses that had moved downwind of the subcontinent was conducted by the CSIRO over Australia. Multiple observations were taken in various sectors for a variety of synoptic conditions. Flight missions were designed to maximize synchronous over-flights of the NASA TERRA satellite platform, above regional ground validation and science targets. Numerous smaller-scale ground validation activities took place throughout the region during the campaign period.

Swap, R. J.↗

DOE OSTI2020

Verification of the sensitivity and uncertainty-based criticality safety validation techniques: ORNL’s SCALE case study

The use of sensitivity and uncertainty-based techniques has been well-developed in the neutronic community for criticality safety applications. Sensitivity techniques calculate the first-order relative variations in keff due to relative cross-section variations by isotope, reaction type, and incident neutron energy. The result is a vector of sensitivity coefficients which is folded with prior cross-section uncertainties to calculate the so-called similarity indices. Similarity indices are integral quantities which serve as useful mathematical measures for assessing the relevance of existing or new experiments to given application conditions, representing design systems for which the models are to be validated. Despite their importance for a wide range of validation activities, the peer-reviewed literature is non-existent on the development of rigorous verification analysis for their calculated values. Thus, this manuscript proposes a simple non-intrusive method to calculate similarity indices, serving as an independent verification tool for their evaluation. The manuscript derives the theoretical basis for the proposed verification analysis. Next, the verification analysis is applied to the ORNL’s SCALE code suite which employs adjoint-based methods to calculate similarity indices. Numerical experiments using a number of well-known benchmark experiments are employed to verify the calculation of the similarity indices.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2020

GISS Model E2.2: A Climate Model Optimized for the Middle Atmosphere. Part 2: Validation of Large-Scale Transport and Evaluation of Climate Response

Here we examine the large‐scale transport characteristics of the new ``Middle Atmosphere" NASA Goddard Institute for Space Studies climate model (E2.2). First we evaluate the stratospheric transport circulation in historical atmosphere‐only simulations integrated with interactive trace gas and aerosol chemistry. Compared to lower vertical resolution model versions, E2.2 exhibits improved tropical ascent and older stratospheric mean ages that are more consistent with observed values. In the troposphere, poleward transport to the Arctic and interhemispheric mean ages in E2.2 are comparable to models participating in the Chemistry Climate Modeling Initiative. In addition to validating E2.2 we also assess its ``transport sensitivity" using the coupled atmosphere‐ocean abrupt 4xCO2 and transient 1%CO2 simulations submitted to the Coupled Model Intercomparison Project, Phase 6, along with a 2xCO2 simulation used to evaluate the linearity of the transport circulation's response to increased CO2. We show that decreases (increases) in a stratospheric mean age (idealized surface loss) tracer scale linearly with increased lower stratospheric upwelling, which also increases linearly with warming tropical sea surface temperatures (SSTs). Abrupt 2xCO2 and 4xCO2 experiments constrained with (fixed) pre‐industrial SSTs are also used to quantify the relative importance of rapid adjustments versus SST feedbacks to the transport circulation responses in the model. Finally, sensitivity experiments are presented to illustrate the impact of changes in the convective parameterization on stratospheric transport.

GISS Model E2.2↗

DOE OSTI2022

Experimental validation of the mechanistic scale-up methodology of gas–solid spouted beds using radioactive particle tracking (RPT)

The very high-temperature reactors (VHTRs) are highly ranked among candidates of Generation IV of nuclear reactors due to their high efficiency, safety, the resistance to proliferation, and reliability. The VHTRs are preferentially fueled by Tristructural-isometric (TRISO) coated fuel particles which has fuel kernels of fissile material coated by four coating layers: a porous buffer pyrolysis carbon layer (buffer PyC), an inner dense pyrolysis carbon layer (IPyC), a silicon carbide layer (SiC) and an outer dense pyrolysis carbon layer (OPyC). The heart of the operation and safety of the VHTRs significantly depends on the reliability of the coating layers of TRISO particles to retain metallic and gaseous fission products within the particles. The technique used for coating TRISO particles are gas-solids spouted beds via chemical vapor deposition (CVD). Fabrication of high-quality low-defect TRISO fuel particles fuel at larger scale spouted beds is required to support the commercialization of the VHTRs. In this work, our new developed mechanistic scale-up methodology of gas-solids spouted beds based on matching the radial profile of gas-holdup has been demonstrated and validated using radioactive particle tracking (RPT). Two spouted beds of small and larger scales were used in the study. Three sets of conditions were carried out which include the conditions of the reference case in the large scale, conditions that provide similar gas holdup radial profile to that of the reference case and conditions that provided dissimilar gas holdup radial in the small-scale spouted beds. The results confirm the validation of the scale-up methodology in terms of the dimensionless values of the spout diameter, cumulative probability distribution of the solids particles penetration into the spout, fraction of cycle time in each region of the bed, the radial profiles of the dimensionless values of the root-mean-square particle velocities and solids eddy diffusivity. Finally, the results further advance the knowledge and understanding of the gas-solids spouted beds provide deeper insight into their solids dynamics and presenting important benchmarking data for validating computational fluid dynamics codes and models. At last, procedures are established for the implementation of the new scale-up methodology.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗