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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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RMD @ NSLS-II helps pave the path to a DMMSC: Developing expertise in techniques and experimental methods for DMMSC science; Improving capabilities for models to become microstructurally aware; Workforce training and development; Help refine DMMSC scientific requirements; Complementary to DMMSC XFEL science (EDXD/EXAFS)
This ARPA-E project developed a machine learning tool to use in formulation design of cementitious binders for concrete having 50% less embodied CO 2 and possessing twice the durability compared to concrete based on ordinary portland cement (OPC) binders. The technical focus was on limestone/calcined clay cement (LC3), the leading replacement for OPC. Here, hierarchical machine learning (HML) was used to model the flowability, set time, strength, and durability of LC3 concrete. This methodology identifies latent variables derived from domain knowledge and empirical models that develop an accurate model for a response surface from small datasets. For the flowability metric, particle packing was a dominant factor, while strength and durability were both strongly determined by the fraction of metakaolin and the water:solids ratio. Under constraints of water:binder ratio, material performance metrics, embodied CO 2 , and cost per tonne of OPC, multi-objective optimization was used to design binders parameterized by the mineral composition replacing OPC, particle size distributions, and water:solids ratio. The trained algorithm was able to predict multiple mixes met these performance criteria, and experimental testing validated the predictions. The model demonstrated here is relevant for North America, where pure kaolin deposits are found broadly. The approach is being taken forward into commercial application by Ansatz AI, a materials informatics company founded by PI Washburn and co-PI Poczos. Through collaborations with the cement and concrete industry, and funding from SBIR programs, a commercial software will be developed in future research.
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this work, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics.
Astronaut training has traditionally been conducted at specific sites with specialized facilities. Because of its size and nature the training equipment is generally not portable. Efforts are now under way to develop training tools that can be taken to remote locations, including into orbit. Two of these efforts are the Field Deployable Trainer and Shared Virtual Reality projects. Field Deployable Trainer NASA has used the recent shuttle mission by astronaut Shannon Lucid to the Russian space station, Mir, as an opportunity to develop and test a prototype of an on-orbit computer training system. A laptop computer with a customized user interface, a set of specially prepared CD's, and video tapes were taken to the Mir by Ms. Lucid. Based upon the feedback following the launch of the Lucid flight, our team prepared materials for the next Mir visitor. Astronaut John Blaha will fly on NASA/MIR Long Duration Mission 3, set to launch in mid September. He will take with him a customized hard disk drive and a package of compact disks containing training videos, references and maps. The FDT team continues to explore and develop new and innovative ways to conduct offsite astronaut training using personal computers. Shared Virtual Reality Training NASA's Space Flight Training Division has been investigating the use of virtual reality environments for astronaut training. Recent efforts have focused on activities requiring interaction by two or more people, called shared VR. Dr. Bowen Loftin, from the University of Houston, directs a virtual reality laboratory that conducts much of the NASA sponsored research. I worked on a project involving the development of a virtual environment that can be used to train astronauts and others to operate a science unit called a Biological Technology Facility (BTF). Facilities like this will be used to house and control microgravity experiments on the space station. It is hoped that astronauts and instructors will ultimately be able to share common virtual environments and, using telephone links, conduct interactive training from separate locations.
This presentation discusses the US Department of Energy (DOE) Nuclear Criticality Safety Program (NCSP), specifically regarding the training and education courses. Also discussed is the AGN-201M reactor and fuel disk. Additionally, the ORSA conceptual design and design changes are presented. In conclusion, the ORSA design has moved from conceptual to implementable. ORSA hands-on experiments will remain subcritical under normal and credible abnormal conditions. The ORSA location will have minimal security and safety basis impact and is feasible for a diversity of students. The implementation of ORSA will improve upon NCSP T&E’s vision to remain adaptable and responsive.
Lunar surface exploration during Artemis missions will require the specific skill set of geology sampling. Apollo astronauts had extensive training and used specialized tools to collect lunar rocks, core samples, pebbles, sand, and dust. The inflexibility of the pressurized Apollo spacesuits forced sampling to be taken at a standstill posture. However, new exploration spacesuits are expected to incorporate advanced materials and joint bearings, allowing for greater mobility and a wider range of functional postures. Thus, science and exploration during Artemis missions will likely involve a variety of standing, squatting, and kneeling postures. In preparation for future lunar exploration missions, NASA provides geologic training to astronauts and other mission personnel. This professional training with a spacesuit in simulated lunar environments will enhance performance and reduce risk of injury to astronauts on the lunar surface. However, anecdotally, untrained or newly trained people wearing prototype planetary spacesuits have been observed to performing motions differently than a trained geologist would when conducting the same geology sampling tasks. Therefore, a tool for evaluating geology postures at extravehicular activity (EVA) training facilities becomes required. In this paper, we introduce a novel inertial measurement unit (IMU)-based method of geology task assessments in spacesuited conditions during simulated lunar EVAs. As a case study, two subjects (one geologist and one non-geologist) participated and donned the Mark III prototype planetary spacesuit during offloading with the spreader bar gimbal in NASA’s Active Response Gravity Offload System (ARGOS). For automated geology task assessments, the spacesuit was instrumented with three wireless IMUs (APDM Opal, OR, USA): one on the chest and one each on the left and right ankle bearings. Then subjects performed geology tasks using various tools (rake, trench, hammer chisel, scoop, and drive tube) for 45 minutes each. The chest IMU measured the torso tilt angle in the sagittal plane. We used an ensemble learning method with the ankle IMUs to discriminate between standing and kneeling activities. IMU data were processed using custom MATLAB (Mathworks, MA, USA) software. In our case study, the developed method was able to discriminate differences in standing and kneeling activity levels between subjects who were all highly experienced with spacesuited testing. Our preliminary data showed one subject maintained the constant and lower range of the upper body tilt angle while both standing and kneeling, while the other subject showed more variation of the upper body tilt angle and preferred bending the upper body rather than changing from standing to kneeling posture and vice versa. While geology experience may be a factor, these results need further investigation as suit sizing and ARGOS offloading configurations have been proven to have a significant influence on suited ARGOS tasks. Also, more subjects will be needed to complete these tasks for validation. IMU-based geology task assessments can provide useful information for geology training programs. Additionally, our IMU-based posture analysis can provide new insights into how to evaluate spacesuited geology task characteristics of astronauts during simulated lunar EVAs.
The proliferation of inexpensive small spacecraft involves increasing use of Commercial Off The Shelf (COTS) parts. Often the composition, origin, provenance and/or properties of these parts are unspecified.The use of these materials complicates the evaluation of component suitability for low outgassing, material properties and even functionality. These problems will drive: a) the development of a sequence of gateway acceptability tests that can be used to reject parts before contaminating the usual Thermal Vacuum Chamber (TVAC) and other test equipment; b)the creation of a database for COTS parts that are acceptable for spacecraft use; c) a course of flight hardware training for novice spacecraft builders to limit the recurrence of common mistakes; d)fostering a more experienced, mature and sophisticated community of spacecraft developers that can determine if a proposed approach or material use is appropriate.An especially common spacecraft material issue involves the appropriate and inappropriate use of silicones. This presentation will provide examples of strategic methods used to mitigate the risks of COTS parts.
Actinide thin-film coatings such as uranium dioxide (UO 2 ) play an important role in nuclear reactors and other mission-relevant applications, but realization of their potential requires a deep fundamental understanding of the chemical vapor deposition (CVD) processes used for their growth. The slow experimental progress can be attributed, in part, to the standard safety guidelines associated with handling uranium byproducts, which are often corrosive, toxic, and radioactive. Accurate simulation techniques, when used in concert with experiment, can improve laboratory safety, material durability, and deliverable timeframes. However, state-of-the-art computational methods are either insufficiently accurate or intractably expensive. To remedy this situation, in this project we suggested a machine-learning (ML) accelerated workflow for simulating molecular clustering toward deposition. As a benchmark test case, we considered molecular clustering in steam and assessed independent components of our workflow by comparing with measured thermodynamic properties of water. After analyzing each component individually and finding no fundamental barrier to realization of the workflow, we attempted to integrate the ML component, a Sandia-developed tool called FitSNAP. As this was the first application of FitSNAP to atoms and molecules in the gas phase at Sandia, the method required more fitting data than was originally anticipated. Systematic improvements were made by including in the fit data diatomic potentials, molecular single-bond-breaking curves, and symmetry-constrained intermolecular potentials. We concluded that our strategy provides a feasible pathway toward modeling CVD and related processes, but that extensive training data must be generated before it can be of practical use.
Abstract We apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis.
We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of alloys for validation to accelerate alloy design. The advantages of this approach are scalability, rapidity, and reasonably accurate predictions. ML tools were implemented to predict Young’s modulus of refractory-based CCAs by employing different ML models. Our results, in conjunction with experimental validation, suggest that average valence electron concentration, the difference in atomic radius, a geometrical parameter λ and melting temperature of the alloys are the key features that determine the Young’s modulus of CCAs and refractory-based CCAs. The Gradient Boosting model provided the best predictive capabilities (mean absolute error of 6.15 GPa) among the models studied. Our approach integrates high-quality validation data from experiments, literature data for training machine-learning models, and feature selection based on physical insights. It opens a new avenue to optimize the desired materials property for different engineering applications.
Neural networks are promising tools for high-throughput and accurate transmission electron microscopy (TEM) analysis of nanomaterials, but are known to generalize poorly on data that is “out-of-distribution” from their training data. Given the limited set of image features typically seen in high-resolution TEM imaging, it is unclear which images are considered out-of-distribution from others. Here, we investigate how the choice of metadata features in the training dataset influences neural network performance, focusing on the example task of nanoparticle segmentation. We train and validate neural networks across curated, experimentally collected high-resolution TEM image datasets of nanoparticles under various imaging and material parameters, including magnification, dosage, nanoparticle diameter, and nanoparticle material. Overall, we find that our neural networks are not robust across microscope parameters, but do generalize across certain sample parameters. Additionally, data preprocessing can have unintended consequences on neural network generalization. Our results highlight the need to understand how dataset features affect deployment of data-driven algorithms.
Better characterization of meteorological uncertainty is needed to predict the effects of radiological and nuclear releases in the atmosphere. Multi-physics ensembles of atmospheric simulations can estimate uncertainty of physical processes, but they are often limited for computational reasons. Because weather uncertainty is important for emergency response applications, but the conventional way of running multi-physics ensembles is infeasible, we have developed new machine learning-based methods that quickly estimate and identify key sources of meteorological uncertainty. Machine learning accelerates the analysis of weather uncertainty by iteratively learning about model physics options that affect plume predictions. We have demonstrated the power of machine learning by creating a large multi-physics weather and dispersion ensemble dataset containing 1,200 simulations for two hypothetical radiological release scenarios. By training on less than 10% of the ensemble, we can quickly and accurately predict different outcomes, including the mass of radiological material deposited and spatial distribution and extent of contaminated areas.
The Central Appalachian Basin (CAB) of Kentucky, Tennessee, West Virginia and Virginia has a long history of coal mining and oil and gas extraction that has empowered the regional and national economies, the development of infrastructure, and a highly trained energy resources work force. As our societal demands for advanced technologies have rapidly increased in recent years, coal-related materials are viewed as an important new unconventional domestic source of critical minerals (CM) that are required for telecommunications, aerospace and transportation industries, electronics, the transition to low-carbon emissions energy production, and many consumer products. Coal-related materials encompass coal, associated sediments, coal mining waste materials, produced waters, and ash residues from coal-fired power plants. An important objective of the Evolve Central Appalachia Project (Evolve CAPP), sponsored by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) is to assess the quantity and distribution of CM resources in the CAB region. The rare earth elements (REE) are considered highest priority, although other important CM such as niobium, gallium, and zirconium are known to occur in the Middle Pennsylvanian-age coals and sediments. Working with coal industry partners who provided access to drill cores, coal-related sediments and waste materials, over 600 samples have been collected for laboratory analysis, and over 730 materials have been scanned using portable x-ray fluorescence (pXRF) equipment. The application of pXRF provides the means for real-time semiquantitative analysis of CM content at very close spacings (typically 2-3 inch intervals) along drill core and in-situ channel samples that span the roof, coal seam, and floor rock. The comparison of pXRF geochemical data with laboratory results, geologic data, and downhole spectral gamma logs can provide high resolution input to lithologic and depositional models for future CM resource evaluations. The preliminary findings show that pXRF is capable of accurately measuring low concentrations of many of the CM with a high level of confidence (Ba, Cr, Ga, K, Nb, Rb, Sr, Th, Y), whereas for others (La, Ce, Co, Mn, Nd, Ni, Sc, Ti, V) the detection limits are very high or spectral interferences increase the uncertainty. Notably, the mean abundances of Y (34 ppm), La (86 ppm), Ga (40 ppm), and V (146 ppm) in coal underclays in the CAB region are up to 7X enriched compared with the overlying coal. These values also exceed the reported concentrations in published reference materials for upper continental crustal rocks (Rudnick and Gao, 2003), North American Shale Composite (Gromet et al., 1984), and North American coal (Finkelman, 1993). The pXRF data are in part verified by laboratory results that indicate the mean Y abundance (36 ppm) is highly correlated (R2 = 0.807) with total REE (ΣREE). The correlation is even higher (R2 = 0.957) with heavy REE (ΣHREE). Applying these correlations to the pXRF data for the coal underclays, the mean estimated values for ΣREE+Y and ΣHREE+Y are 270 ppm and 58 ppm, respectively. Although these average values are not considered high, the range of Y measured by pXRF in the coal underclays extended as high as 114 ppm, which would suggest ΣREE+Y equal to 847 ppm. The mean abundances of Zr (192 ppm) and Th (21 ppm) in coal underclays are also enriched compared with the overlying coal and these results likely reflect the presence of resistant detrital heavy minerals such as monazite, xenotime, and zircon in the underclay matrix. Several of the profiled coal seams and associated wall rocks contained thin volcanic ash layers up to 4-5 inches in thickness. The extent to which these ash fall layers provided a source for CM under the paleoenvironmental conditions that resulted in coal deposits in the CAB remains to be fully studied. Continuing investigations in the Evolve CAPP study area will include laboratory determinations of mineralogic and clay compositions, and evaluations of CM geochemical mobility in the coal and coal underclays.
The plan is presented for a two day workshop held to provide educational and training experience in the reading, interpretation, and application of LANDSAT and correlated larger scale imagery, digital printout maps, and other collateral material for a large number of participants with widely diverse levels of expertise, backgrounds, and occupations in government, industry, and education. The need for using surface truth field studies with correlated aerial imagery in solving real world problems was demonstrated.
Using time-dependent numerical simulations, the proposed rebound shock mechanism for spicules has been examined. At temperatures above a critical value, T(c), the radiation is characteristic of the conditions in the optically thin corona and near optically thin transition region. When T less than T(c), the atmosphere has a radiative cooling time, tau(rad) characteristic of chromosphere. The spicule is initiated with a quasi-impulsive force in the low chromosphere, which drives a train of upward propagating rebound shocks along the rigid magnetic flux tube. These shocks then move the transition region upward. The material below the displaced transition region has temperatures and densities similar to those of spicules when T(c) = 20,000 K or more and tau(rad) = 500 s or more, but not when T(c) = 10,000 K, and probably not when tau(rad) = 100 s. For all the cases where the cross sectional area diverges rapidly with height, the upward velocity of the transition region is less than that of spicules. Moreover, the maximum height is less than that of average spicules. Taller, higher velocity spicules result when the magnetic field cross sectional area is constant. In all cases, the rebound shock mechanism produces substantial motions and temperature and density variations in chromospheric and transition region material. It is suggested that this may be a partial explanation for the continuous dynamic state of the lower solar atmosphere.
Radiological signature training devices (RSTDs) are sealed sources (or assemblies of sources) that emulate the radiation signature of larger masses of special nuclear material for passive detection while maintaining a minimal logistical footprint in security, radiological safety, criticality safety, and transportation requirements. Previous work focused on emulation of large quantities of highly enriched uranium for search and field identification with radioisotope identification detectors and mobile systems. New work has expanded into investigating use of the RSTDs with laboratory safeguards tools, such as MGAU and FRAM, and emulating uranium spectra of multiple enrichments over more energy regions (particularly the x-ray region).
Zeolites are one of the most widely used materials in the chemical industry due to their nanometer-sized pores that can adsorb and react upon molecules selectively. With hundreds of known framework topologies and hundreds of thousands of computationally predicted structures, the ability to rapidly predict zeolite performance allows researchers to prioritize their efforts on the most promising structures for a given application. Although the accuracy of forcefield-based atomistic simulations has advanced significantly in the past two decades, these simulations can be computationally expensive, especially for long-chain, complex molecules. Here, we present ZeoNet, a representation learning framework using convolutional neural networks (ConvNets) and 3D volumetric representations for predicting adsorption in zeolites. ZeoNet was trained on the task of predicting Henry's constants for adsorption, k H , of n-octadecane in more than 330 000 known and predicted zeolite materials. Employing a 3D grid based on the distances to solvent-accessible surfaces, a volumetric representation that can be generated efficiently, the best-performing ZeoNet achieved a correlation coefficient r 2 = 0.977 and a mean-squared error MSE = 3.8 in ln k H , which corresponds to an error of 9.3 kJ mol -1 in adsorption free energy. In comparison, a model based on hand-designed geometric features has values of r 2 = 0.783 and MSE = 35.7. ZeoNet is also relatively efficient and can process ≈8 structures per second on an Nvidia RTX 2080TI GPU, orders of magnitude faster than forcefield-based simulations. A systematic analysis was conducted to investigate how the choice of ConvNet architectures, the linear dimension (L) and spatial resolution (Δd) of the distance grids, batch size, optimizer, and learning rate impact the model performance. We found that ConvNets based on the ResNet architecture offer the best tradeoff between expressiveness and efficiency. The performance for all models reaches a plateau at L = 30–45 Å and depends less sensitively on grid resolution, with a small benefit around Δd = 0.30–0.45 Å. Finally, saliency maps were visualized to identify which regions of the materials contributed the most to model predictions. It was found, interestingly, that the predictions are driven primarily by the accessible pore volume rather than the region occupied by the framework atoms.
Here, an interpretable machine learning method, physics-informed genetic programming-based symbolic regression (P-GPSR), is integrated into a continuum thermodynamic approach to developing constitutive models. The proposed strategy for combining a thermodynamic analysis with P-GPSR is demonstrated by generating a yield function for an idealized material with voids, i.e., the Gurson yield function. First, a thermodynamic-based analysis is used to derive model requirements that are exploited in a custom P-GPSR implementation as fitness criteria or are strongly enforced in the solution. The P-GPSR implementation improved accuracy, generalizability, and training time compared to the same GPSR code without physics-informed fitness criteria. The yield function generated through the P-GPSR framework is in the form of a composite function that describes a class of materials and is characteristically more interpretable than GPSR-derived equations. The physical significance of the input functions learned by P-GPSR within the composite function is acquired from the thermodynamic analysis. Fundamental explanations of why the implemented P-GPSR capabilities improve results over a conventional GPSR algorithm are provided.