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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Method for rapid development of additive manufacturing parameter set

An apparatus includes a control system that defines a test part having multiple features of multiple feature types. The control system controls an additive manufacturing (AM) machine to print multiple copies of the test part, with each copy being printed according to a respective set of values used as printing parameters. A measurement system obtains a computed tomography (CT) image of each of the copies of the test part. An analysis system, for each of the plurality of feature types, analyzes the CT images to identify a selected set of values for the printing parameters. The analysis system identifies a portion of the CT image related to a first feature and assesses its density based on an average grayscale value. The AM machine is then controlled to print production parts according to, for each feature type of the production parts, the selected set of values for the printing parameters.

Bhattad, Pradeep↗

DOE OSTI2021

Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties

Machine-readable chemical structure representations are foundational in all attempts to harness machine learning for the prediction of reactivities, selectivities, and chemical properties directly from molecular structure. The featurization of discrete chemical structures into a continuous vector space is a critical phase undertaken before model selection, and the development of new ways to quantitatively encode molecules is an active area of research. Here, we highlight the application and suitability of different representations, from expert-guided “engineered” descriptors to automatically “learned” features, in different prediction tasks relevant to organic and organometallic chemistry, where differing amounts of training data are available. These tasks include statistical models of stereo- and enantioselectivity, thermochemistry, and kinetics developed using experimental and quantum chemical data. The use of expert-guided molecular descriptors provides an opportunity to incorporate chemical knowledge, domain expertise, and physical constraints into statistical modeling. In applications to stereoselective organic and organometallic catalysis, where data sets may be relatively small and 3D-geometries and conformations play an important role, mechanistically informed features can be used successfully to obtain predictive statistical models that are also chemically interpretable. We provide an overview of several recent applications of this approach to obtain quantitative models for reactivity and selectivity, where topological descriptors, quantum mechanical calculations of electronic and steric properties, along with conformational ensembles, all feature as essential ingredients of the molecular representations used. Alternatively, more flexible, general-purpose molecular representations such as attributed molecular graphs can be used with machine learning approaches to learn the complex relationship between a structure and prediction target. This approach has the potential to out-perform more traditional representation methods such as “hand-crafted” molecular descriptors, particularly as data set sizes grow. One area where this is particularly relevant is in the use of large sets of quantum mechanical data to train quantitative structure–property relationships. A general approach toward curating useful data sets and training highly accurate graph neural network models is discussed in the context of organic bond dissociation enthalpies, where this strategy outperforms regression using precomputed descriptors. Finally, we describe how graph neural network predictions can be incorporated into mechanistically informed statistical models of chemical reactivity and selectivity. Once trained, this approach avoids the expensive computational overhead associated with quantum mechanical calculations, while maintaining chemical interpretability. We illustrate examples for which fast predictions of bond dissociation enthalpy and of the identities of radicals formed through cleavage of a molecule’s weakest bond are used in simple physical models of site-selectivity and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Selective electrified polyethylene upcycling by pore-modulated pyrolysis

Plastic waste is a increasing problem, accumulating in landfills and the environment. Pyrolysis is a promising and industrially relevant approach for transforming plastic waste into value-added chemicals. However, the selectivity and yield of traditional plastic pyrolysis are poor, with products featuring broad molar mass distributions. Here we report a highly selective, energy-efficient and catalyst-free pyrolysis method that can upcycle plastic into value-added chemicals via pore-modulated pyrolysis. Using a Joule-heated carbon column, we demonstrate the pivotal role of the reactor’s graded porous structure in decreasing the polydispersity of the reaction intermediates, enabling high product selectivity and yield. The decreasing pore size of the reactor modulates the mass transport in an apparent gating effect—preventing high-molar-mass species from exiting the reactor before sufficient pyrolysis has occurred. Using polyethylene as a model reactant, we demonstrate a high yield of 65.9 ± 5.2% and up to 80.8% selectivity toward value-added aviation fuel precursor (C8–C18 hydrocarbons) without the use of any catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal–Organic Frameworks

Single-site catalysts with active species anchored over metal–organic framework (MOF) supports have garnered significant interest in recent years. Catalysts with vanadium oxide (VO x ) species immobilized over Zr-NU-1000 and Hf-MOF-808 (which have nodes containing six Zr (IV) or Hf (IV) ions, respectively) were recently characterized experimentally and were reported to be active for the selective oxidation of benzyl alcohol to benzaldehyde. Here, we report a detailed computational investigation of these VO x -incorporated MOF catalysts (V-MOF) by employing density functional theory. Based on the mode of VO x attachment, various structures are explored, and their relative stabilities and computed IR spectral features are reported. Mechanisms for the selective oxidation reaction are investigated. The analysis of electron flow in the turnover-limiting C–H activation step shows that the hydrogen-atom abstraction process involves a concerted proton-coupled electron-transfer mechanism. Here, the results of this study suggest that in addition to the identity of the metal in the node, the MOF node architecture plays a crucial role in driving the catalytic activities of V-MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Earth Observing Scanning Polarimeter (EOSP), phase B

Evaluations performed during a Phase B study directed towards defining an optimal design for the Earth Observing Scanning Polarimeter (EOSP) instrument is summarized. An overview of the experiment approach is included which provides a summary of the scientific objectives, the background of the measurement approach, and the measurement method. In the instrumentation section, details of the design are discussed starting with the key instrument features required to accomplish the scientific objectives and a system characterization in terms of the Stokes vector/Mueller matrix formalism. This is followed by a detailing of the instrument design concept, the design of the individual elements of the system, the predicted performance, and a summary of appropriate instrument testing and calibration. The selected design makes use of key features of predecessor polarimeters and is fully compatible with the Earth Observing System spacecraft requirements.

Source record↗

DOE OSTI2022

Accelerating Solvent Selection for Type II Porous Liquids

Type II porous liquids, comprising intrinsically porous molecules dissolved in a liquid solvent, potentially combine the adsorption properties of porous adsorbents with the handling advantages of liquids. Previously, discovery of appropriate solvents to make porous liquids had been limited to direct experimental tests. We demonstrate an efficient screening approach for this task that uses COSMO-RS calculations, predictions of solvent pK a values from a machine-learning model, and several other features and apply this approach to select solvents from a library of more than 11,000 compounds. Additionally, this method is shown to give qualitative agreement with experimental observations for two molecular cages, CC13 and TG-TFB-CHEDA, identifying solvents with higher solubility for these molecules than had previously been known. Ultimately, the algorithm streamlines the downselection of suitable solvents for porous organic cages to enable more rapid discovery of Type II porous liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Performance analysis and comparison of data-driven models for predicting indoor temperature in multi-zone commercial buildings

Building thermal models, which characterize the properties of a building’s envelope and thermal mass, are essential for accurate indoor temperature and cooling/heating demand prediction. Because of their flexibility and ease of use, data-driven models are increasingly used. Here, this study compared and analyzed the performance of gray-box (resistance-capacitance) and black-box (recurrent neural network) models for predicting indoor air temperature in a real multi-zone commercial building. The developed resistance-capacitance model served as a benchmark model for which full sets of temporal data and building information were used as inputs. The recurrent neural network models were trained and tested assuming various available types and amounts of temporal data and known building physical information to investigate the effects of data and information availability. Feature importance analysis was conducted to select the key variables for different prediction targets under different scenarios. This research provides guidance in selecting an appropriate building thermal response modeling method based on the measured data availability, building physical information, and application.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

An Accuracy-Maximization Approach for Claims Classifiers in Document Content Analytics for Cybersecurity

This paper presents our research approach and findings towards maximizing the accuracy of our classifier of feature claims for cybersecurity literature analytics, and introduces the resulting model ClaimsBERT. Its architecture, after extensive evaluations of different approaches, introduces a feature map concatenated with a Bidirectional Encoder Representation from Transformers (BERT) model. We discuss deployment of this new concept and the research insights that resulted in the selection of Convolution Neural Networks for its feature mapping aspects. We also present our results showing ClaimsBERT to outperform all other evaluated approaches. This new claims classifier represents an essential processing stage within our vetting framework aiming to improve the cybersecurity of industrial control systems (ICS). Furthermore, in order to maximize the accuracy of our new ClaimsBERT classifier, we propose an approach for optimal architecture selection and determination of optimized hyperparameters, in particular the best learning rate, number of convolutions, filter sizes, activation function, the number of dense layers, as well as the number of neurons and the drop-out rate for each layer. Fine-tuning these hyperparameters within our model led to an increase in classification accuracy from 76% obtained with BertForSequenceClassification’s original model to a 97% accuracy obtained with ClaimsBERT.

Ameri, Kimia (ORCID:0000000328791871)↗

NASA NTRS2007

A Photographic Atlas of Rock Breakdown Features in Geomorphic Environments

A primary goal of geomorphological enquiry is to make genetic associations between process and form. In rock breakdown studies, the links between process, inheritance and lithology are not well constrained. In particular, there is a need to establish an understanding of feature persistence. That is, to determine the extent to which in situ rock breakdown (e.g., aeolian abrasion or salt weathering) masks signatures of earlier geomorphic transport processes (e.g., fluvial transport or crater ejecta). Equally important is the extent to which breakdown during geomorphic transport masks the imprint of past weathering. The use of rock features in this way raises the important question: Can features on the surface of a rock reliably indicate its geomorphic history? This has not been determined for rock surfaces on Earth or other planets. A first step towards constraining the links between process, inheritance, and morphology is to identify pristine features produced by different process regimes. The purpose of this atlas is to provide a comprehensive image collection of breakdown features commonly observed on boulders in different geomorphic environments. The atlas is intended as a tool for planetary geoscientists and their students to assist in identifying features found on rocks on planetary surfaces. In compiling this atlas, we have attempted to include features that have formed 'recently' and where the potential for modification by another geomorphic process is low. However, we acknowledge that this is, in fact, difficult to achieve when selecting rocks in their natural environment. We group breakdown features according to their formative environment and process. In selecting images for inclusion in the atlas we were mindful to cover a wide range of climatic zones. For example, in the weathering chapter, clast features are shown from locations such as the hyper-arid polar desert of Antarctica and the semi-arid canyons of central Australia. This is important as some features (e.g., alveoli) occur across climate regimes. We have drawn on the published geomorphological literature and our own field experience. We use, where possible, images of extrusive igneous rocks as the data returned from Mars, Venus and the Moon indicates that this is the predominant rock type. One of the purposes of this atlas is to expand the range of surface features that are known to indicate a particular geomorphic environment or process history. The surface features on boulders in some environments such as aeolian and weathering are well understood. In contrast, those in fluvial or ejecta environments are not. Therefore we have presented a comprehensive assemblage of features that are likely to be produced in each of the geomorphic environments. We hope that this atlas will trigger more research on diagnostic features, particularly their morphometry and detailed morphology, their persistence and rates of formation. In this first edition of the atlas we detail the features found on clasts in three geomorphic environments: aeolian, fluvial and weathering. Future editions of the atlas will include chapters on ejecta, micro-impacts, coastal, colluvial, glacial and structural features.

Bourke, Mary C.↗

NASA NTRS2009

On the Nature of the First Galaxies Selected at 350 Micrometers

We present constraints on the nature of the first galaxies selected at 350 micrometers. The sample includes galaxies discovered in the deepest blank-field survey at 350 micrometers (in the Bo6tes Deep Field) and also later serendipitous detections in the Lockman Hole. In determining multiwavelength identifications, the 350 lam position and map resolution of the second generation Submillimeter High Angular Resolution Camera are critical, especially in the cases where multiple radio sources exist and the 24 micrometer counterparts are unresolved. Spectral energy distribution templates are fitted to identified counterparts, and the sample is found to comprise IR-luminous galaxies at 1 < z < 3 predominantly powered by star formation. The first spectrum of a 350 micrometer selected galaxy provides an additional confirmation, showing prominent dust grain features typically associated with star-forming galaxies. Compared to submillimeter galaxies selected at 850 and 1100 micrometers, galaxies selected at 350 micrometers have a similar range of far-infrared color temperatures. However, no 350 micrometer selected sources are reliably detected at 850 or 1100 micrometers. Galaxies in our sample with redshifts 1 < z < 2 show a tight correlation between the far- and mid-infrared flux densities, but galaxies at higher redshifts show a large dispersion in their mid- to far-infrared colors. This implies a limit to which the mid-IR emission traces the far-IR emission in star-forming galaxies. The 350 micrometer flux densities (15 < S(sub 350) < 40 mJy) place these objects near the Herschel/SPIRE 350 micrometer confusion threshold, with the lower limit on the star formation rate density suggesting the bulk of the 350 micrometers contribution will come from less luminous infrared sources and normal galaxies. Therefore, the nature of the dominant source of the 350 micrometers background-star-forming galaxies in the epoch of peak star formation in the universe-could be more effectively probed using ground-based instruments with their angular resolution and sensitivity offering significant advantages over space-based imaging. Key words: galaxies: high-redshift galaxies: starburst infrared: galaxies submillimeter

Khan, Sophia A.↗

DOE OSTI2021

High Flux Isotope Reactor Low-Enriched Uranium Low Density Silicide Fuel Design Parameters

High Flux Isotope Reactor (HFIR) highly enriched uranium (HEU) to low-enriched uranium (LEU) conversion activities are ongoing as part of the Department of Energy (DOE) National Nuclear Security Administration (NNSA)’s nuclear nonproliferation mission. Design activities studying the conversion of HFIR from HEU to LEU fuel explored different fuel design features and shapes with a low density uranium-silicide dispersion (U 3 Si 2 -Al) fuel, which has a uranium density of 4.8 gU/cm 3 . The goal of these studies is to generate several HFIR LEU fuel designs of varying fuel fabrication complexity that meet the current HEU performance metrics and safety requirements. The documented designs will serve as references for fuel fabrication and qualification activities. Recent advancements in modeling and simulation tools enable quick prototyping of fuel designs. Shift, a Monte Carlo neutron transport and depletion tool optimized for high-performance computing (HPC) architectures, is used for efficient fuel cycle and performance metrics calculations. The HFIR Steady State Heat Transfer Code (HSSHTC) is used to vet the thermal safety margin. Also, a new automation tool that connects all fuel design analysis steps, named Python HFIR Analysis and Measurement Engine (PHAME), has been developed to expedite the design study in an efficient and reproducible manner. Leveraging these tools, several candidate fuel designs were selected for varying fabrication complexity. This report provides design feature details for four selected HFIR LEU low density U 3 Si 2 -Al fuel designs and their corresponding performance and safety metrics. Nominal, best-estimate design parameters and irradiation conditions, including fission rate densities, power densities, heat fluxes, and cumulative fission densities are provided for candidate fuel designs relevant to framing irradiation experiments to support fuel qualification efforts. Simulations show that the low density U 3 Si 2 -Al, with design features to enhance safety, can meet HEU core performance metrics and safety requirements if the reactor power is increased from 85 MW (HEU) to 95 MW (LEU) and if the active fuel length is increased from 50.80 cm (HEU) to 55.88 cm (LEU).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Ion-capture electrodialysis using multifunctional adsorptive membranes

Technologies that can efficiently purify nontraditional water sources are needed to meet rising global demand for clean water. Water treatment plants typically require a series of costly separation units to achieve desalination and the removal of toxic trace contaminants such as heavy metals and boron. We report a series of robust, selective, and tunable adsorptive membranes that feature porous aromatic framework nanoparticles embedded within ion exchange polymers and demonstrate their use in an efficient, one-step separation strategy termed ion-capture electrodialysis. This process uses electrodialysis configurations with adsorptive membranes to simultaneously desalinate complex water sources and capture diverse target solutes with negligible capture of competing ions. Our methods are applicable to the development of efficient and selective multifunctional separations that use adsorptive membranes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Experimental Evaluation of White Light Fabry-Perot Interferometry Fiber-Optic Strain Gages when Measuring Small Strains

An experimental study was conducted to evaluate whether fiber optic strain gages (FOSG) are "better" sensors than typical foil gages. A particularly attractive feature of FOSG was their specified resolution of 0.01% of full-scale (0.1 micro strain for 1000 micro strain full-scale). This feature would make FOSG practical tank level sensors, by measuring very small strains on the support structure of a tank. A specific application in mind was to measure liquid oxygen tank level, with support beams that were predicted to contract approximately 11 micro strain as the tank goes from empty to full. Among various fiber optic technologies currently available, Fabry-Perot Interferometry using white light was selected. This technology exhibits highly desirable feature such as absolute strain measurement, linearity over its full-scale, and temperature compensation. However, experiment results suggest that the resolution is 0.8 micro strain, at best, calibration from one sensor to another can be off by 2.4 - 11.2%, and that temperature compensation is not fully predictable, with errors of up to 3.5 micro strain over an 11C range. Hence, when compared with classic foil gages, FOSG possess less accuracy, similar resolution and repeatability (precision), and superior linearity over their entire operating range. They are immune to EMI and their signals suffer minimal degradation over long distances. It is also expected that drift with time will be minimal in FOSG whereas the gage factor of foil sensors changes over time when exposed to varying environmental conditions. In conclusion, FOSG are "better" than foil gages as long as the application allows calibration of individual units as installed for operation.

St.Cyr, William↗

NASA NTRS1980

Propulsion Study for Small Transport Aircraft Technology (STAT)

Propulsion requirements were determined for 0.5 and 0.7 Mach aircraft. Sensitivity studies were conducted on both these aircraft to determine parametrically the influence of propulsion characteristics on aircraft size and direct operating cost (DOC). Candidate technology elements and design features were identified and parametric studies conducted to select the STAT advanced engine cycle. Trade off studies were conducted to determine those advanced technologies and design features that would offer a reduction in DOC for operation of the STAT engines. These features were incorporated in the two STAT engines. A benefit assessment was conducted comparing the STAT engines to current technology engines of the same power and to 1985 derivatives of the current technology engines. Research and development programs were recommended as part of an overall technology development plan to ensure that full commercial development of the STAT engines could be initiated in 1988.

Gill, J. C.↗

DOE OSTI2023

Cosmological shocks around galaxy clusters: A coherent investigation with DES, SPT & ACT

We search for signatures of cosmological shocks in gas pressure profiles of galaxy clusters using the cluster catalogs from three surveys: the Dark Energy Survey (DES) Year 3, the South Pole Telescope (SPT) SZ survey, and the Atacama Cosmology Telescope (ACT) data releases 4, 5, and 6, and using thermal Sunyaev-Zeldovich (SZ) maps from SPT and ACT. The combined cluster sample contains around $10^5$ clusters with mass and redshift ranges $10^{13.7} < M_{\rm 200m}/M_\odot < 10^{15.5}$ and $0.1 < z < 2$, and the total sky coverage of the maps is $\approx 15,000 \,\,{\rm deg}^2$. We find a clear pressure deficit at $R/R_{\rm 200m}\approx 1.1$ in SZ profiles around both ACT and SPT clusters, estimated at $6\sigma$ significance, which is qualitatively consistent with a shock-induced thermal non-equilibrium between electrons and ions. The feature is not as clearly determined in profiles around DES clusters. We verify that measurements using SPT or ACT maps are consistent across all scales, including in the deficit feature. The SZ profiles of optically selected and SZ-selected clusters are also consistent for higher mass clusters. Those of less massive, optically selected clusters are suppressed on small scales by factors of 2-5 compared to predictions, and we discuss possible interpretations of this behavior. An oriented stacking of clusters -- where the orientation is inferred from the SZ image, the brightest cluster galaxy, or the surrounding large-scale structure measured using galaxy catalogs -- shows the normalization of the one-halo and two-halo terms vary with orientation. Finally, the location of the pressure deficit feature is statistically consistent with existing estimates of the splashback radius.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2023

Cosmological Shocks Around Galaxy Clusters: A Coherent Investigation With DES, SPT & ACT

We search for signatures of cosmological shocks in gas pressure profiles of galaxy clusters using the cluster catalogues from three surveys: the Dark Energy Survey (DES) Year 3, the South Pole Telescope (SPT) SZ survey, and the Atacama Cosmology Telescope (ACT) data releases 4, 5, and 6, and using thermal Sunyaev–Zeldovich (SZ) maps from SPT and ACT. The combined cluster sample contains around 105 clusters with mass and redshift ranges 10 13.7 200m /M ⊙ <10 15.5 and 0.1 < z < 2, and the total sky coverage of the maps is ≈15000deg 2 ⁠. We find a clear pressure deficit at R/R 200m ≈ 1.1 in SZ profiles around both ACT and SPT clusters, estimated at 6σ significance, which is qualitatively consistent with a shock-induced thermal non-equilibrium between electrons and ions. The feature is not as clearly determined in profiles around DES clusters. We verify that measurements using SPT or ACT maps are consistent across all scales, including in the deficit feature. The SZ profiles of optically selected and SZ-selected clusters are also consistent for higher mass clusters. Those of less massive, optically selected clusters are suppressed on small scales by factors of 2–5 compared to predictions, and we discuss possible interpretations of this behaviour. An oriented stacking of clusters – where the orientation is inferred from the SZ image, the brightest cluster galaxy, or the surrounding large-scale structure measured using galaxy catalogues – shows the normalization of the one-halo and two-halo terms vary with orientation. Finally, the location of the pressure deficit feature is statistically consistent with existing estimates of the splashback radius.

galaxies↗

DOE OSTI2023

Selected Area Deposition of High Purity Gold for Functional 3D Architectures

Selected area deposition of high purity gold films onto nanoscale 3D architectures is highly desirable as gold is conductive, inert, plasmonically active, and can be functionalized with thiol chemistries, which are useful in many biological applications. Here, we show that high-purity gold coatings can be selectively grown with the Me 2 Au (acac) precursor onto nanoscale 3D architectures via a pulsed laser pyrolytic chemical vapor deposition process. The selected area of deposition is achieved due to the high thermal resistance of the nanoscale geometries. Focused electron beam induced deposits (FEBID) and carbon nanofibers are functionalized with gold coatings, and we demonstrate the effects that laser irradiance, pulse width, and precursor pressure have on the growth rate. Furthermore, we demonstrate selected area deposition with a feature-targeting resolutions of ~100 and 5 µm, using diode lasers coupled to a multimode (915 nm) and single mode (785 nm) fiber optic, respectively. The experimental results are rationalized via finite element thermal modeling.

3-dimensional nanostructures↗

NASA NTRS1994

General-Purpose Plotting Software

TADPLOT computer program gives researcher general-purpose plotting software package easy to use, quickly creates X-Y plots, and powerful enough to create full-feature publication-quality plots. Enables user to save selected plot information displayed subsequently on several different devices, including "hard-copy" plotters. Postprocessing features that enable user to manipulate and combine plots also available. Written in ANSI STANDARD FORTRAN 77.

Hammond, Dana P.↗