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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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At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Binding Affinity Dependence of Lignin-Cellulose Complexes on Cellulose Faces and Lignin Composition

The interaction between lignin and cellulose is essential to the structural integrity of plant cell walls, and these strong interactions are key to biomass recalcitrance. Previous studies have indicated that the hydrophobic face of cellulose is the primary face of interaction between cellulose and lignin. However, due to the structural inhomogeneity of lignin and the small lengthscales that would need to be probed, the relative binding affinities for lignin to different cellulose faces has not been previously determined. Through the creation of idealized infinite cellulose faces for the (200), (110), (1-10) and, (010) planes, we determine through computation the relative binding affinities for selected lignin compounds to these different faces of cellulose. The preference for individual lignin monomers to bind to hydrophobic faces of cellulose is found to be remarkably weak. We develop a mathematical model to determine the structural features of lignin have the strongest relationship with the computed binding affinities for large lignin polymers.

09 BIOMASS FUELS↗
DOE OSTI2019

Wabash CarbonSAFE Subtask 7.1 – Pre-drilling Site Assessment Topical Report: DOE-FE0031626-1

The Wabash CarbonSAFE project will drill a stratigraphic test well at the Wabash Valley Resources facility near Terre Haute, Indiana. Lithologic, geomechanical, and geophysical data collected from samples testing and an extensive geophysical logging suite will be used to determine the feasibility for the geologic sequestration of 50 million metric tons or more of injected carbon dioxide. The primary target reservoir and caprock to be investigated for the Wabash CarbonSAFE project are the Mt. Simon Sandstone and Eau Claire Shale, respectively. The project team has assessed the planned Wabash #1 drilling site using subsurface geologic data and analyses from both Illinois and Indiana. These data were used to generate geologic structure and isopach thickness maps for target reservoir and caprock layers which were incorporated into a detailed discussion of the nature of the Illinois Basin’s Cambro-Ordovician carbon dioxide storage complex at the drilling site. Formation tops were prognosed for 19 lithologic units to aid drilling and coring procedures. Additional GIS analysis indicates that no known structural features will negatively impact the target storage reservoir or caprock, nor will protected and sensitive areas, groundwater resources, or existing resource development be negatively affected by Wabash #1 drilling activities. The Wabash #1 Geologic/Structure Test well drilling permit was awarded by Indiana Department of Natural Resources (IN-DNR) – Division of Oil and Gas on November 12th, 2019, and the well is expected to be drilled to a total depth of approximately 8,350 feet. Potential impacts on drilling progress include abandoned underground coal mines which mined the Springfield and Survant coals until 1964 and 1954, respectively, and a lost circulation zone in the Potosi Dolomite, which has been demonstrated to have intermittent cavernous porosity from karstification. This document also details the coring and sampling program, proposed logging suite, and well testing program, all of which will be dynamically reviewed as drilling progresses.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Utilization of protein film electrochemistry to characterize the mechanisms imparting aerotolerance and bidirectionality in soluble, multimeric [NiFe]-hydrogenases (Final Report for Grant No. DE-SC0008074)

The overall goal of this project was to better understand how structural features control functional aspects of enzymes involved in catalysis in which a substrate is oxidized or reduced. Two types of model enzymes were explored: the soluble [NiFe]-hydrogenase from Pyrococcus furiousus and the thiosulfate reductase from Pyrobaculum aerophilum. Both are models for complex, multielectron transformations such as nitrogen and carbon dioxide reduction, and parts of important biogeochemical cycles. In this project, electrochemical methods were used to define the activities of these enzymes and targeted variants designed to modulate activity. We showed that the catalytic activity of the soluble hydrogenase from Pyrococcus furiosus can be modulated by removing large parts of the enzyme far from the active site. This surprising result suggests that interactions between functional centers far apart within the enzyme may be essential for controlling and tuning activity. We also showed that the catalytic activity of thiosulfate reductase from Pyrobaculum aerophilum can be modulated by changing the metal at the active site to be either molybdenum or tungsten. These results contribute to our understanding of how the protein environment can tune the reactivity of an embedded metal, catalytic center. The results were and are being published in peer-reviewed, scientific publications.

08 HYDROGEN↗
DOE OSTI2020

PersGNN: Applying Topological Data Analysis and Geometric Deep Learning to Structure-Based Protein Function Prediction

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach.

Swenson, Nicolas↗
DOE OSTI2017

Full-Scale Vessel Testing of the Standard High-Solids Vessel for the Hanford Waste Treatment Plant Pretreatment Facility - 17282

Concerns over the mixing performance of the planned pulse-jet mixed (PJM) vessels for high solids applications in the Hanford Waste Treatment and Immobilization Plant (WTP) Pretreatment (PT) Facility, led to the development of a standard high-solids vessel (SHSV) design and full-scale vessel testing. The SHSV is intended as a potential replacement for several high-level waste feed receipt and lag storage vessels, ultrafiltration feed preparation vessels, and plant wash vessels. The SHSV design concept uses multiple smaller vessels (60 500 to 79 500 liters nominal batch size) to replace larger vessels, providing redundancy, improved mixing (PJM design and spargers), monitoring (multi-level bubblers), reduced material at risk, and improved structural features. The SHSV also requires qualification of a single vessel design for high solids Newtonian and non-Newtonian slurry processing, rather than earlier multiple vessel designs. Qualification of the SHSV design for mixing will be achieved through full-scale vessel testing (FSVT) with a prototypic SHSV under a set of most adverse design conditions in conjunction with additional engineering analyses. An Integrated Technical Team consisting of the U.S. Department of Energy (DOE), Bechtel National, Inc. (BNI), and independent experts was established to accelerate and provide oversight and direction to the test program and SHSV qualification. This paper will present an overview of the SHSV, full-scale vessel test and qualification program, and the management program to achieve closure of technical issues associated with PJM vessel mixing and control systems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

High-Resolution Characterization of Comingled Contaminants in the Deep Vadose Zone, Hanford Site, Washington - 17387

The contaminated deep vadose zone in the Central Plateau of the Hanford Site in Washington state presents a unique challenge to remediation. The Comprehensive Environmental Response, Compensation, and Liability Act, commonly known as the CERCLA project responsible for addressing these deep contaminants is designated as the 200-Deep Vadose Zone Operable Unit (DV-1 project). The vadose zone is 55-82 meters (180-270 feet) thick and is contaminated with both radiological and chemical contaminants from multiple historical waste streams. The mobile contaminants from this waste are still present in the deep vadose zone and pose a potential threat to the groundwater. Characterizing the nature and extent of the comingled mobile contaminants is an important step before assessing possible remedial alternatives. One factor controlling the migration and distribution of subsurface contaminants is the lithologic heterogeneity of the vadose zone sediments. A sampling plan for the DV-1 project includes continuous sediment core collection and analysis to identify key lithologic factors (i.e., small-scale bedding and structural features) that act as barriers, preferential pathways or conduits for mobile contaminants migrating through the vadose zone. Over six hundred meters (2,000 feet) of intact sediment core from 26 boreholes were collected in 1.5 meters (5 feet) long, 10 centimeter (4-inch) diameter segments. These intact sediment samples provide significant improvement in the level of detail and understanding of mechanisms and features controlling contaminant distribution that is not possible with traditional homogenized drill cuttings or conventional split-spoon samples. Detailed geological descriptions and photographs of the intact core are correlated to high-resolution geophysical logs which aid in the development of a comprehensive contaminant distribution profile of the borehole. These lithologic interpretations are used to define specific depth intervals for sampling based on changes in moisture, lithology, and elevated gamma radiation. The selected samples are analyzed for contaminants of concern, geochemical parameters, and hydraulic properties. Significant lithologic features observed in the intact cores include sharp contact boundaries to graded bedding, iron-oxide and carbonate cementation, silty laminations, clastic dike intrusions, and soft sediment deformation. Preliminary geologic logs integrated with the sample analysis indicate features that correlate to the variable distribution of contaminants both laterally and vertically. Integration of measured hydraulic parameters to lithologic units in individual borehole profiles provide key inputs for more precise geo-framework and vadose zone flux models supporting the DV-1 project. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Cold-cap temperature profile comparison between the laboratory and mathematical model - 15591

The rate of waste vitrification in an electric melter is connected to the feed-to-glass conversion process, which occurs in the cold cap, a layer of reacting feed on top of molten glass. The cold cap consists of two layers: a low-temperature (∼100 deg. C - ∼800 deg. C) region of unconnected, reacting feed and a high-temperature (∼800 deg. C - ∼1100 deg. C) region of molten glass with gas bubbles and cavities. A recently developed mathematical model describes the effect of the cold cap on glass production. For verification of the mathematical model, a cold cap produced in a laboratory-scale melter was subsequently analyzed by correlating structural features of a polished region with those obtained in heat-treated feed samples to determine the temperature profile as a function of cold-cap position. After corrections were made for the diminished volume of bubbles and collapsed cavities that occurred in the cold-cap sample during cooling, the temperature gradients were alike in the model and the laboratory cold cap through the range from ∼500 deg. C to ∼1100 deg. C. The temperature profiles were different in the upper region of the cold cap because the radiant heat from the molten glass in the laboratory-scale melter resulted in dry and hot (∼400 deg. C) surface conditions whereas the model assumed a surface covered by boiling slurry. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Full-Scale Vessel Testing for the Hanford Waste Treatment and Immobilization Plant - 18333

Concerns over the mixing performance of the planned pulse jet mixed (PJM) vessels for high-solids applications in the Hanford Waste Treatment and Immobilization Plant (WTP) Pretreatment (PT) Facility, led to the development of a standard high-solids vessel (SHSV) design and full-scale vessel testing program. The SHSV is intended as a potential replacement for several high-level waste feed receipt and lag storage vessels (High-Level Waste Facility lag storage and feed blending process), ultrafiltration feed preparation vessels (ultrafiltration process system), and plant wash vessels (plant wash and disposal system). The SHSV concept uses multiple smaller vessels (60 500 L - 79 500 L nominal batch size) to replace larger vessels, providing redundancy, improved mixing (PJM design and spargers), monitoring (multi-level bubblers), reduced material at risk, and improved structural features. The SHSV also requires qualification of a single vessel design for high solids Newtonian and non-Newtonian slurry processing, rather than having to qualify earlier multiple vessel designs. An Integrated Technical Team consisting of the U.S. Department of Energy, Bechtel National, Inc., and independent experts was established to accelerate and provide oversight and direction of the test program and SHSV qualification. Qualification of the SHSV for mixing has now been achieved through a comprehensive full-scale vessel testing program conducted in 2017 with a prototypic SHSV under a set of most adverse design conditions, in conjunction with additional engineering analyses. This paper will present an overview of the SHSV, results from the three-phase full-scale vessel test and qualification program completed in September 2017, and the management program to achieve resolution of the PJM mixing technical issue. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Seismic fragility analysis for lateral supports of HTR-PM RPV - 18521

Since Fukushima accident, there has been increasing interest in China to study the risks of nuclear power plants under seismic events that are beyond the design basis. Two methodologies are commonly being adopted for this purpose, namely the seismic probabilistic risk assessment (SPRA) and the seismic margin assessment (SMA). Fragility analysis plays an important role as it not only provides fragility curves as input for the SPRA, but also can deduce HCLPF values for the SMA. In this paper, seismic fragilities of the lateral supports of the HTR-PM reactor pressure vessel (RPV) are studied. The lateral supports are crucial to the safety of HTR-PM RPV under seismic events. As they are located at a high elevation in the reactor building, it is expected they are one of the major contributors to the seismic risk of HTR-PM. The lateral supports are first briefly introduced in terms of structural features, load conditions and stress acceptance criteria in the engineering design. Their fragilities are then analyzed by identifying basic fragility analysis variables and determining values in terms of the median and standard deviations. The associated fragility curves are finally calculated and a HCLPF value is reported. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Active Causal Machine Learning for Molecular Property Prediction

Predicting properties from molecular structures is paramount to design tasks in medicine, materials science, and environmental management. However, design rules derived from the structure-property relationships using correlative data-driven methods fail to elucidate underlying causal mechanisms controlling chemical phenomena. This preliminary work proposes a workflow to actively learn robust cause-effect relations between structural features and molecular property for a broad chemical space utilizing smaller subsets, entailing partial information.

Fox, Zach↗
DOE OSTI2025

DECADE+DES Y3 Weak Lensing Mass Map: A 13,000 deg$^2$ View of Cosmic Structure from 270 Million Galaxies

We present the largest galaxy weak lensing mass map of the late-time Universe, reconstructed from 270 million galaxies in the DECADE and DES Year 3 datasets, covering 13,000 square degrees. We validate the map through systematic tests against observational conditions (depth, seeing, etc.), finding the map is statistically consistent with no contamination. The large area covered by the mass map makes it a well-suited tool for cosmological analyses, cross-correlation studies and the identification of large-scale structure features. We demonstrate its potential by detecting cosmic filaments directly from the mass map for the first time and validating them through their association with galaxy clusters selected using the Sunyaev-Zeldovich effect from Planck and ACT DR6.

Gatti, M. [Chicago U., KICP] (ORCID:00000001613487↗
DOE OSTI2025

Mesoporous optically clear heat insulators for sustainable building envelopes

Mesoporous materials exhibit highly controlled nanoscale structures, often templated by liquid crystalline assemblies of surfactants, with emergent and often designable physical properties. However, scaling their fabrication to be suitable for uses like envelopes of buildings is challenging. Here we describe fabrication of flexible square-meter-sized films and multi-centimeter-thick slabs made of three-dimensional spatial graphs of mesopore tubes having all structural features under 50 nanometers. Solution-based kinetic fabrication process templates growing networks of cylindrical surfactant micelles with thin tubes of polysiloxane forming gel networks and, upon replacing surfactants and solvents with air, yields lightweight materials with >99% visible-range optical transparency and ~10 mW K-1m-1 thermal conductivity. Such predesigned metamaterials enable transparent thermal barriers for wall-grade insulated glass units, square-meter window retrofits and unconcentrated solar thermal energy harnessing.

14 SOLAR ENERGY↗
DOE OSTI2020

The structural information filtered features (SIFF) potential: Maximizing information stored in machine-learning descriptors for materials prediction

Machine learning inspired potentials continue to improve the ability for predicting structures of materials. However, many challenges still exist, particularly when calculating structures of disordered systems. These challenges are primarily due to the rapidly increasing dimensionality of the feature-vector space which in most machine-learning algorithms is dependent on the size of the structure. In this article, we present a feature-engineered approach that establishes a set of principles for representing potentials of physical structures (crystals, molecules, and clusters) in a feature space rather than a physically motivated space. Our goal in this work is to define guiding principles that optimize information storage of the physical parameters within the feature representations. In this manner, we focus on keeping the dimensionality of the feature space independent of the number of atoms in the structure. Our Structural Information Filtered Features (SIFF) potential represents structures by utilizing a feature vector of low-correlated descriptors, which correspondingly maximizes information within the descriptor. We present results of our SIFF potential on datasets composed of disordered (carbon and carbon–oxygen) clusters, molecules with C 7 O 2 H 2 stoichiometry in the GDB9-14B dataset, and crystal structures of the form (Al x Ga y In z ) 2 O 3 as proposed in the NOMAD Kaggle competition. Our potential's performance is at least comparable, sometimes significantly more accurate, and often more efficient than other well-known machine-learning potentials for structure prediction. However, primarily, we offer a different perspective on how researchers should consider opportunities in maximizing information storage for features.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Thermal structure and dynamics of the Jovian atmosphere. II - Visible cloud features

Thermal structures including major white ovals, hot spot regions, barges and a belt zone pair in the Jovian atmosphere are investigated using Voyager IRIS data. Atmosphere above anticyclonic features is cold relative to the immediate surroundings in the upper troposphere and tropopause region, which is consistent with upwelling and divergence in that part of the atmosphere. Localized cyclonic features are warm relative to their surroundings which implies subsidence with accompanying convergence. Thermal wind shear indicates a decay of the vorticity with height in the upper troposphere and lower stratosphere, and vertical velocities imply an upper limit of vertical mixing times near the tropopause of about 20 years. Various possible models are also examined, including radiative heating, vertical wave propagation, and thermally indirect merdional cells.

Conrath, B. J.↗
DOE OSTI2016

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Elusive Structural, Functional, and Immunological Features of Act d 5, the Green Kiwifruit Kiwellin

Kiwellin (Act d 5) is an allergenic protein contained in kiwifruit pulp in high amounts. The purpose of this study was to investigate the three-dimensional structure of the natural molecule from green kiwifruit and its possible function. Kiwellin was crystallized, and its structure, including post-translational modifications, was elucidated. The molecular weight and structural features, in solution, were analyzed by gel filtration and circular dichroism, respectively. Although structurally similar to expansin, kiwellin lacks expansin activity and carbohydrate binding. A specific algorithm was applied to investigate any possible IgE reactivity correlation between kiwellin and a panel of 102 allergens, including expansins and other carbohydrate-binding allergens. The available data suggest a strong dependence of the kiwellin structure on the environmental/experimental conditions. This dependence therefore poses challenges in detecting the correlations between structural, functional, and immunological features of this protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structural and Chemical Features Giving Rise to Defect Tolerance of Binary Semiconductors

Defect tolerance, or the resilience of electronic transport properties of a crystalline material to the presence of defects, has emerged as a critical factor in the success of hybrid lead halide perovskites as photovoltaic absorbers. A key aspect of defect tolerance is the shallow character of dominant intrinsic defects. However, while qualitative heuristics to identify other defect-tolerant materials have been proposed, in particular, the presence of a partially oxidized ns 2 cation such as Pb, no compelling comprehensive understanding of how these shallow defects arise has yet emerged. Using modern defect theory and defect calculations, we conduct a detailed investigation of the mechanisms and identify specific features related to the chemical composition and crystal structure that give rise to defect tolerance. We find that an ns 2 cation is necessary but not sufficient to guarantee shallow cation vacancies in an s-p system, and that a compound's crystal structure can ensure shallow anion vacancies in a variety of ways. Specifically, the crystal site symmetry can enforce weak interactions between the orbitals that form the defect states, thus ensuring that those defect states are shallow. We substantiate our findings by computing defect formation energies in several known as well as hypothetical materials and conclude by discussing prospects for identifying semiconductors that satisfy these criteria.

36 MATERIALS SCIENCE↗