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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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NASA NTRS1990

Earth Observing System instrument performance - Moderate Resolution Imaging Spectrometer case study

The requirements for characterization and calibration of instruments for the Earth Observing System space segment are defined in terms of tracking the Level 1 data for a sensor. The data must be traceable over the 15 year program, and must provide corrections for radiometric, spectral and geometric coefficients which capture the combined design and performance characteristics of the sensor. These requirements are then developed for MODIS-N to identify a set of techniques which can be used in the laboratory, spacecraft integrator's facility and in-orbit. The in-orbit of the so-called reflectance and radiance methods are reviewed, and the cross-calibrations available between HIRIS and MODIS through these techniques are listed. A scheme for the use of all available tools for instrument performance is provided as a Figure showing an estimated time interval over which each tool is expected to be useful. The final calibration strategy and plan must be developed through the understanding of a useful strategy for each of these candidate mechanisms.

Guenther, Bruce W.↗
NASA NTRS1996

Four-Dimensional Oceanic and Atmosperic Data Assimilation with Tropical Rainfall Measuring Mission Data

An oceanic data assimilation system which allows to utilize the forthcoming Tropical Rainfall Measuring Mission (TRMM) data has been developed and applied to the Pacific Ocean to produce the velocity field. The assimilated data will be indispensable to examine the effects of rainfall and its variability on the structure and circulation of the tropical oceans and to assess the impact of global warming due to the increase of carbon dioxide on the ocean circulation system and the marine pollution caused by oil spill and ocean damping of radionuclide. The data will also provide the verification for the oceanic and ocean-atmosphere coupled General Circulation Models (GCM's). The system consists of oceanic GCM, analysis scheme and data. In the system the flow field has been determined to be physically consistent with the observed density field and the sea surface winds derived from the Special Sensor Microwave Imagery (SSM/I) data which drive the ocean current. The time integration has been performed for five years until the flow field near the surface attained the steady state starting from the rest ocean with observed temperature and salinity fields, and the SSM/I surface wind velocity. The resultant flow field showed high producibility of the system. Especially the flow near the ocean surface agreed well with available observed data. The system, for the first time, succeeded to produce the eastward subtropical current which has been discovered in the joint investigation on Kuroshio current (CSK) in the 1960s. To verify the quality of the flow field a trajectory analysis has been carried out and compared with the Algos buoy data. BRIEF DESCRIPTION OF THE DATA ASSIMILATION SYSTEM ## Oceanic GCM and analysis scheme--The basic equations are much the same as used for the GCM's, except for the Newtonian damping terms introduced into the prediction equations for the potential temperature and salinity to maintain these fields as observed. The C grid of 2'lat. by 2'long. in horizontal and the 11 vertical levels are applied to the entire Pacific Ocean. At the east and west ocean boundaries the periodic boundary conditions are applied creating fictitious ocean there. The SMAC Method is used to increase the accuracy of mass conservation. * Data--The JODC temperature and salinity data obtained from 1906 to 1988 are used in the system between Long.100'E. and 60'W. The surface wind data are derived from the SSM/I data by Dr-R. Atlas of NASA/GSFC. The data set contains every 6 hours data from July 1987 to June 1989 on the grid of 2'lat. by 2.5'long. The averaged for the whole period and then interpolated into the 2'lat. by 2'long. grid data are used to force the system. The sea bottom topography data was based on the General Bathymetric Chart of the Ocean (GEBCO) supplied by the Canadian Hydrographic Service under contract with the International Hydrographic Organization and International Oceanographic Commission of UNESCO.

Takano, Kenji↗
NASA NTRS2004

High Altitude Long Endurance Remotely Operated Aircraft - National Airspace System Integration - Simulation IPT: Detailed Airspace Operations Simulation Plan. Version 1.0

The primary goal of Access 5 is to allow safe, reliable and routine operations of High Altitude-Long Endurance Remotely Operated Aircraft (HALE ROAs) within the National Airspace System (NAS). Step 1 of Access 5 addresses the policies, procedures, technologies and implementation issues of introducing such operations into the NAS above pressure altitude 40,000 ft (Flight Level 400 or FL400). Routine HALE ROA activity within the NAS represents a potentially significant change to the tasks and concerns of NAS users, service providers and other stakeholders. Due to the complexity of the NAS, and the importance of maintaining current high levels of safety in the NAS, any significant changes must be thoroughly evaluated prior to implementation. The Access 5 community has been tasked with performing this detailed evaluation of routine HALE-ROA activities in the NAS, and providing to key NAS stakeholders a set of recommended policies and procedures to achieve this goal. Extensive simulation, in concert with a directed flight demonstration program are intended to provide the required supporting evidence that these recommendations are based on sound methods and offer a clear roadmap to achieving safe, reliable and routine HALE ROA operations in the NAS. Through coordination with NAS service providers and policy makers, and with significant input from HALE-ROA manufacturers, operators and pilots, this document presents the detailed simulation plan for Step 1 of Access 5. A brief background of the Access 5 project will be presented with focus on Steps 1 and 2, concerning HALE-ROA operations above FL400 and FL180 respectively. An overview of project management structure follows with particular emphasis on the role of the Simulation IPT and its relationships to other project entities. This discussion will include a description of work packages assigned to the Simulation IPT, and present the specific goals to be achieved for each simulation work package, along with the associated deliverables necessary to achieve these goals and the needs of other Access 5 IPTs. The simulation environment chosen for this task is then outlined. This section includes a description of the system architecture, a list of the necessary assumptions made by the Simulation IPT, and the roles, responsibilities and interactions of simulation participants. The method of simulation conduct is presented in the next section with particular emphasis on scenario development and applicability to evaluation of Step 1 HALE-ROA operations. Following, data collection and analysis methods are discussed for air traffic specialists and air vehicle control station operators. Lastly, a schedule of Step 1 simulation activities is presented for reference.

Source record↗
NASA NTRS2008

RHSEG and Subdue: Background and Preliminary Approach for Combining these Technologies for Enhanced Image Data Analysis, Mining and Knowledge Discovery

Under a project recently selected for funding by NASA's Science Mission Directorate under the Applied Information Systems Research (AISR) program, Tilton and Cook will design and implement the integration of the Subdue graph based knowledge discovery system, developed at the University of Texas Arlington and Washington State University, with image segmentation hierarchies produced by the RHSEG software, developed at NASA GSFC, and perform pilot demonstration studies of data analysis, mining and knowledge discovery on NASA data. Subdue represents a method for discovering substructures in structural databases. Subdue is devised for general-purpose automated discovery, concept learning, and hierarchical clustering, with or without domain knowledge. Subdue was developed by Cook and her colleague, Lawrence B. Holder. For Subdue to be effective in finding patterns in imagery data, the data must be abstracted up from the pixel domain. An appropriate abstraction of imagery data is a segmentation hierarchy: a set of several segmentations of the same image at different levels of detail in which the segmentations at coarser levels of detail can be produced from simple merges of regions at finer levels of detail. The RHSEG program, a recursive approximation to a Hierarchical Segmentation approach (HSEG), can produce segmentation hierarchies quickly and effectively for a wide variety of images. RHSEG and HSEG were developed at NASA GSFC by Tilton. In this presentation we provide background on the RHSEG and Subdue technologies and present a preliminary analysis on how RHSEG and Subdue may be combined to enhance image data analysis, mining and knowledge discovery.

Tilton, James C.↗
NASA NTRS2013

Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data

Web-based geospatial client applications such as Google Earth and NASA World Wind must listen to data requests, access appropriate stored data, and compile a data response to the requesting client application. This process occurs repeatedly to support multiple client requests and application instances. Newer Web-based geospatial clients also provide user-interactive functionality that is dependent on fast and efficient server responses. With massively large datasets, server-client interaction can become severely impeded because the server must determine the best way to assemble data to meet the client applications request. In client applications such as Google Earth, the user interactively wanders through the data using visually guided panning and zooming actions. With these actions, the client application is continually issuing data requests to the server without knowledge of the server s data structure or extraction/assembly paradigm. A method for efficiently controlling the networked access of a Web-based geospatial browser to server-based datasets in particular, massively sized datasets has been developed. The method specifically uses the Keyhole Markup Language (KML), an Open Geospatial Consortium (OGS) standard used by Google Earth and other KML-compliant geospatial client applications. The innovation is based on establishing a dynamic cascading KML strategy that is initiated by a KML launch file provided by a data server host to a Google Earth or similar KMLcompliant geospatial client application user. Upon execution, the launch KML code issues a request for image data covering an initial geographic region. The server responds with the requested data along with subsequent dynamically generated KML code that directs the client application to make follow-on requests for higher level of detail (LOD) imagery to replace the initial imagery as the user navigates into the dataset. The approach provides an efficient data traversal path and mechanism that can be flexibly established for any dataset regardless of size or other characteristics. The method yields significant improvements in userinteractive geospatial client and data server interaction and associated network bandwidth requirements. The innovation uses a C- or PHP-code-like grammar that provides a high degree of processing flexibility. A set of language lexer and parser elements is provided that offers a complete language grammar for writing and executing language directives. A script is wrapped and passed to the geospatial data server by a client application as a component of a standard KML-compliant statement. The approach provides an efficient means for a geospatial client application to request server preprocessing of data prior to client delivery. Data is structured in a quadtree format. As the user zooms into the dataset, geographic regions are subdivided into four child regions. Conversely, as the user zooms out, four child regions collapse into a single, lower-LOD region. The approach provides an efficient data traversal path and mechanism that can be flexibly established for any dataset regardless of size or other characteristics.

Baxes, Gregory↗
DOE OSTI2019

Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks

Data-driven machine learning force fields (MLF) are more and more popular in atomistic simulations, and exploit machine learning methods to predict energies and forces for unknown structures based on the knowledge learned from an existing reference database. The latter usually comes from density functional theory calculations. One main drawback of MLFs is that physical laws are not incorporated in the machine learning models and instead, MLFs are designed to be very flexible to simulate complex quantum chemistry potential energy surface (PES). In general, MLFs have poor transferability, and hence a very large trainset is required to span all the target feature space to get a reliable MLF. This procedure becomes more troublesome when the PES is complicated, with a large number of degrees of freedom, in which building a large database is inevitable and very expensive, especially when accurate but costly exchange-correlation functionals have to be used. In this manuscript, we exploit a high dimensional neural network potential (HDNNP) on Pt clusters of size 6 to 20 as one example. Furthermore, our standard level of energy calculation is DFT GGA (PBE) using a plane wave basis set. We introduce an approximate but fast level with the PBE functional and a minimal atomic orbital basis set, then a more accurate but expensive level, using a hybrid functional or non-local vdw functional and a plane wave basis set, is reliably predicted by learning the difference with HDNNP. Findings show that such a differential approach (named ΔHDNNP) can deliver very accurate predictions (error < 10 meV/atom) in reference to converged basis set energies as well as more accurate but expensive xc functional. The overall speedup can be as large as 900 for 20 atom Pt cluster. More importantly, ΔHDNNP shows much better transferability due to the intrinsic smoothness of delta potential energy surface, and accordingly one can use much smaller trainset data to obtain better accuracy than the conventional HDNNP. A multi-layer ΔHDNNP is thus proposed to obtain very accurate predictions versus expensive non-local vdW functional calculations in which the required trainset is further reduced. The approach can be easily generalized to any other machine learning methods and opens a path to study the structure and dynamics of Pt clusters and nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A novel method for quantifying irradiation damage in nuclear graphite using Raman spectroscopy

Raman spectroscopy has long been used in studying irradiation damage in carbon/graphite materials. It is however unclear if the measurements from different types of materials are directly comparable. Further, decoupling the contribution from irradiation temperature and fluence to the total damage in nuclear graphite possessing irradiation damage gradient is currently not readily feasible as it requires a complete set of test reactor irradiation experiments over the relevant temperature and fluence range. A novel methodology has therefore been proposed and developed to quantify total irradiation damage evolution at crystal level based on graphite Raman G-band position shift. Specifically, G-band positions derived from a large number of spectra collected from the fractured surface of microfine-grained POCO ZXF-5Q graphite possessing proton irradiation damage gradient were plotted with open literature Raman data on HOPG, BEPO (AXGP graphite), PCEA and IG-110 graphite as a function of dpa. The total damage level within 2σ beam radius in this POCO graphite was estimated to be equivalent to ~2–5 dpa at ~350–370 °C. Derived G-band positions were then mapped to the three-stage amorphization trajectory model indicating beam centre area has entered the second stage, i.e., transitioning from nanocrystalline graphite into amorphous carbon. G-band position relative shift (ΔG) curve with a ‘turn-around’ peak as a function of total damage can be used for in-service lifetime prediction. Importantly, the developed methodology has the potential to ‘unify’ total damage levels across different grades of nuclear graphite caused by ion, neutron and proton irradiation at different temperatures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2016

Additive Manufacturing, Design, Testing, and Fabrication: A Full Engineering Experience at JSC

I worked on several projects this term. While most projects involved additive manufacturing, I was also involved with two design projects, two testing projects, and a fabrication project. The primary mentor for these was Richard Hagen. Secondary mentors were Hai Nguyen, Khadijah Shariff, and fabrication training from James Brown. Overall, my experience at JSC has been successful and what I have learned will continue to help me in my engineering education and profession long after I leave. My 3D printing projects ranged from less than a 1 cubic centimeter to about 1 cubic foot and involved several printers using different printing technologies. It was exciting to become familiar with printing technologies such as industrial grade FDM (Fused Deposition Modeling), the relatively new SLA (Stereolithography), and PolyJet. My primary duty with the FDM printers was to model parts that came in from various sources to print effectively and efficiently. Using methods my mentor taught me and the Stratasys Insight software, I was able to minimize imperfections, hasten build time, improve strength for specific forces (tensile, shear, etc...), and reduce likelihood of a print-failure. Also using FDM, I learned how to repair a part after it was printed. This is done by using a special kind of glue that chemically melts the two faces of plastic parts together to form a fused interface. My first goal with SLA technology was to bring the printer back to operational readiness. In becoming familiar with the Pegasus SLA printer, I researched the leveling, laser settings, and different vats to hold liquid material. With this research, I was successfully able to bring the Pegasus back online and have successfully printed multiple sample parts as well as functional parts. My experience with PolyJet technology has been focused on an understanding of the abilities/limits, costs, and the maintenance for daily use. Still upcoming will be experience with using a composite printer that uses FDM technology to print plastic while laying an internal filament of Kevlar or carbon-fiber inside the printed material. It has been incredible being exposed to this range of technologies and I feel very fortunate to be ready for virtually any kind of printing technology I come across in the future. Design work played a part in my internship this term as well. Working with Hai Nguyen, I was able to design a set of testing tips and a test frame for use with an Arcjet. The testing tips will be made of several different materials that will possibly be used in the heat shield of the Orion space craft. These designs included technical drawings that were presented to the fabrication shop. The frame design was created from 80/20 (a popular brand of frame construction equipment) and included an order form with pricing for fabrication. An independent design was also done for the virtual reality lab. This design was to create a hand-controller based on a previous design. This final design was sent directly to a 3D printer without technical drawings. Overall, my design work has given me experience with using 80/20, helped improve my CAD (Computer Aided Design) proficiency, and increased my knowledge of how to set up technical drawings for fabrication. The final role I have played in this internship has been to assist with testing of the inflatable technology materials working Khadijah Shariff. I began the internship assisting with permeability testing with the initial plan to continue the testing independently after training. Unfortunately, the testing apparatus suffered a technical failure and had funding pulled which cancelled that portion of the project. Further testing with inflatable technology continued with tensile testing of various stitching methods. This testing took place over a two-days and concluded successfully. Final testing was to be more tensile testing but of straps used to connect various inflatable sections. Unfortunately, the needed grips for the tensile tests could not be located and put the testing on hold. It is possible this round of testing will still take place by the end of the internship if the grips can be found. Overall, this portion of the internship has helped me become familiar with one kind of permeability test as well as a popular tensile/compression testing machine. Finally, I also had the chance to be trained using a metal lathe for making very small tips for a soldering iron. These tips will be used to melt threaded brass inserts into 3D printed plastic. Working with James Brown, I was able to successfully machine a brass rod down to as little as 0.064 inches plus or minus 0.001 inches. It was very rewarding to learn how to best use the machine and become familiar with a skill that will undoubtedly be used again in the future. I have been told by several professional engineers that learning to use a lathe and mill will be invaluable skills in the field. This knocks 50 percent of that goal off and I look forward to learning the mill at some point in the future. As is apparent with this list of projects, my internship was not focused on a single over-arching goal. Instead, I was able to gain experience in a myriad of very different areas. I feel like my time here was spent bouncing from one project to the next. Though sometimes difficult to switch gears, it was very rewarding to be a part of so much in so little time. My career and education will be positively impacted by what I have learned at JSC. My experience with 3D printing has improved my ability to handle many issues that may come up in the future with multiple different technologies. The design work I took part in, especially creating technical drawings, will help me better present designs to any engineer or shop I will encounter. My testing experience has helped me become familiar with a popular kind of tensile test machine that will likely be similar to the kinds I will encounter in the future. Finally, my experience with fabrication has given me a rare opportunity, as an engineer, to take part in the fabrication of a part. This experience will help me better tailor my future designs for the manufacturing process and has given me an appreciation for detailed/delicate machining work. My experience at JSC has been successful and will continue to assist me for a long time within the engineering field.

Zusack, Steven↗
DOE OSTI2021

Fuel Property Effects on Knock Propensity and Thermal Efficiency in a Direct-Injection Spark-Ignition Engine

Engine knock remains one of the major barriers to further improvement in thermal efficiency of Direct-Injection Spark-Ignition (DISI) engines. While Research Octane Number and Motor Octane Number are often used as standard rating methods for knock resistance of fuels, the impacts of other fuel properties on knock propensity in modern engines such as heat of vaporization (HoV) and laminar flame speed (LFS) require better understanding in order to co-optimize fuels and engine designs to achieve higher thermal efficiency and lower CO2 emission. In the present study, computational fluid dynamics (CFD) is used to model a boosted DISI engine with a focus on knock prediction and fuel property effects. A level-set G-equation model is employed to capture turbulent premixed combustion, and is coupled with a transported Livengood-Wu (L-W) integral approach to predict autoignition in the unburnt region. A criterion associated with the L-W integral is developed to accurately predict knock onset and knock-limited spark-advance. This model is then applied to a sensitivity analysis of HoV and LFS on knock tendency and thermal efficiency. The pressure-temperature trajectory framework is applied and extended to study the fuel effects on auto-ignition process in the engine. An existing efficiency-based merit function, which is derived from experiments for boosted SI engines, is evaluated and improved based on the current CFD results.

DISI↗
NASA NTRS1989

Multi-level bandwidth efficient block modulation codes

The multilevel technique is investigated for combining block coding and modulation. There are four parts. In the first part, a formulation is presented for signal sets on which modulation codes are to be constructed. Distance measures on a signal set are defined and their properties are developed. In the second part, a general formulation is presented for multilevel modulation codes in terms of component codes with appropriate Euclidean distances. The distance properties, Euclidean weight distribution and linear structure of multilevel modulation codes are investigated. In the third part, several specific methods for constructing multilevel block modulation codes with interdependency among component codes are proposed. Given a multilevel block modulation code C with no interdependency among the binary component codes, the proposed methods give a multilevel block modulation code C which has the same rate as C, a minimum squared Euclidean distance not less than that of code C, a trellis diagram with the same number of states as that of C and a smaller number of nearest neighbor codewords than that of C. In the last part, error performance of block modulation codes is analyzed for an AWGN channel based on soft-decision maximum likelihood decoding. Error probabilities of some specific codes are evaluated based on their Euclidean weight distributions and simulation results.

Lin, Shu↗
DOE OSTI2026

Identifying Differential Equations in Fourier Domain (FourierIdent)

We investigate identifying differential equations in the frequency domain. Fourier analysis is an important tool in theoretical analysis and numerical solvers of differential equations, yet there is limited work in exploring this connection in the identification of differential equations. This paper aims to identify the underlying differential equation in the frequency domain, from a given single realization of the differential equation perturbed by noise. Such setting imposes difficulties which are different from other identification methods where computation is carried out in the physical domain. We propose several ways to mitigate the challenges arising from noise in data and large differences in the magnitudes of frequency responses. The main takeaways are that identifying differential equations solely in the frequency domain is challenging, the method we propose is based on a form of domain partitions in the frequency domain, and this method shows benefits for complex data even with high level of noise. We introduce a Fourier feature denoising, and define the meaningful data region and the core regions of features to reduce the effect of noise in the frequency domain and to enhance the accuracy in coefficient identification. The proposed method is tested on various differential equations with linear, nonlinear, and high-order derivative feature terms, and shows advantages on complex data with many frequency modes, even under high level of noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Coarse-grained modeling can be used to explore general theories that are independent of specific chemical detail. In this paper, we present cg_openmm, a Python-based simulation framework for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics of cooperative secondary structures. cg_openmm facilitates the building of coarse-grained topology and random starting configurations, setup of GPU-accelerated replica exchange molecular dynamics simulations with the OpenMM software package, and features a suite of postprocessing thermodynamic and structural analysis tools. In particular, native contact analysis, heat capacity calculations, and free energy of folding calculations are used to identify and characterize cooperative folding transitions and stable secondary structures. In this work, we demonstrate the capabilities of cg_openmm on a simple 1–1 Lennard-Jones coarse-grained model, in which each residue contains 1 backbone and 1 side-chain bead. By scanning both nonbonded and bonded force-field parameter spaces at the coarse-grained level, we identify and characterize sets of parameters which result in the formation of stable helices through cooperative folding transitions. Furthermore, we show that the geometries and stabilities of these helices can be tuned by manipulating the force-field parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations

The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry to accelerate the convergence of self-consistent field (SCF) iterations in Hartree–Fock theory and Kohn–Sham density functional theory. The C-DIIS method requires the explicit storage of the density matrix, the Fock matrix, and the commutator matrix. Hence, the method can only be used for systems with a relatively small basis set, such as the Gaussian basis set. We develop a new method that enables the C-DIIS method to be efficiently employed in electronic structure calculations with a large basis set such as planewaves for the first time. The key ingredient is the projection of both the density matrix and the commutator matrix to an auxiliary matrix called the gauge-fixing matrix. The resulting projected commutator-DIIS method (PC-DIIS) only operates on matrices of the same dimension as that consists of Kohn–Sham orbitals. The cost of the method is comparable to that of standard charge mixing schemes used in large basis set calculations. The PC-DIIS method is gauge-invariant, which guarantees that its performance is invariant with respect to any unitary transformation of the Kohn–Sham orbitals. We demonstrate that the PC-DIIS method can be viewed as an extension of an iterative eigensolver for nonlinear problems. We use the PC-DIIS method for accelerating Kohn–Sham density functional theory calculations with hybrid exchange–correlation functionals, and demonstrate its superior performance compared to the commonly used nested two-level SCF iteration procedure. Furthermore, we demonstrate that in the context of ab initio molecular dynamics (MD) simulation with hybrid functionals one can extrapolate the gauge-fixing matrix to achieve the goal of extrapolating the entire density matrix implicitly along the MD trajectory. Here, numerical results indicate that the new method significantly reduces the number of SCF iterations per MD step, compared to the commonly used strategy of extrapolating the electron density.

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

First-Principles Integrated Adsorption Modeling for Selective Capture of Uranium from Seawater by Polyamidoxime Sorbent Materials

Nuclear power is a relatively carbon-free energy source that has the capacity to be utilized today in an effort to stem the tides of global warming. The growing demand for nuclear energy, however, could put significant strain on our uranium ore resources, and the mining activities utilized to extract that ore can leave behind long-term environmental damage. A potential solution to enhance the supply of uranium fuel is to recover uranium from seawater using amidoximated adsorbent fibers. This technology has been studied for decades but is currently plagued by the material’s relatively poor selectivity of uranium over its main competitor vanadium. In this work, we investigate the binding schemes between uranium, vanadium, and the amidoxime functional groups on the adsorbent surface. Using quantum chemical methods, binding strengths are approximated for a set of complexation reactions between uranium and vanadium with amidoxime functionalities. Those approximations are then coupled with a comprehensive aqueous adsorption model developed in this work to simulate the adsorption of uranium and vanadium under laboratory conditions. Experimental adsorption studies with uranium and vanadium over a wide pH range are performed, and the data collected are compared against simulation results to validate the model. It was found that coupling ab initio calculations with process level adsorption modeling provides accurate predictions of the adsorption capacity and selectivity of the sorbent materials. Furthermore, this work demonstrates that this multiscale modeling paradigm could be utilized to aid in the selection of superior ligands or ligand compositions for the selective capture of metal ions. Furthermore, this first-principles integrated modeling approach opens the door to the in silico design of next-generation adsorbents with potentially superior efficiency and selectivity for uranium over vanadium in seawater.

36 MATERIALS SCIENCE↗
DOE OSTI2026

EC-Bench: A Benchmark for Enzyme Commission Number Prediction

Enzymes are proteins that catalyze specific biochemical reactions in cells. Enzyme Commission (EC) numbers are used to annotate enzymes in a four-level hierarchy that classifies enzymes based on the specific chemical reactions they catalyze. Accurate EC number prediction is essential for understanding enzyme functions. Despite the availability of numerous methods for predicting EC numbers from protein sequences, there is no unified framework for evaluating and studying such methods systematically. This gap limits the ability of the community to identify the most effective approaches for enzyme annotation. We introduce EC-Bench, a benchmark for EC number prediction, consisting of 1) an initial representative set of existing methods (including homology-based, deep learning, contrastive learning, and language model methods), 2) existing and novel accuracy and efficiency performance metrics, and 3) selected datasets to allow for comprehensive comparative study. EC-Bench is open-source and provides a framework for researchers to not only compare among existing methods objectively under uniform conditions, but also to introduce and effectively evaluate performance of new methods in a comparative framework. To demonstrate the utility of EC-Bench, we perform extensive experimentation to compare the existing EC number prediction methods and establish their advantages and disadvantages in a variety of prediction tasks, namely “exact EC number prediction”, “EC number completion” and (partial or additional) “EC number recommendation”. We find wide variation in the performance of different methods, but also subtle but potentially useful differences in the performance of different methods across tasks and for different parts of the EC hierarchy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

A Radio Emission Analysis of Classical Nova V351 Pup (1991)

Previously, Nova Puppis 1991 (V351 Pup) was measured to host one of the most massive ejections claimed in the literature. Multi-frequency radio detections from one epoch were published for this nova in the 1990's; and yet, the remaining data collected by the Karl G. Jansky Very Large Array (VLA) have remained unpublished. In this paper, we analyze the remaining unpublished data sets for V351 Pup at frequencies of 4.9, 8.4, 14.9, and 22.5 GHz. We fit the resulting light curve to a model of expanding thermal ejecta, under the assumption that the radio emission is dominated by free–free radiation and accounting for high levels of clumping in the ejecta. Images of V351 Pup in both the radio (from the VLA) and Hα+[N ii] (from Hubble Space Telescope) exhibit no aspherical structure, strengthening our assumption of spherical symmetry. From expansion parallax methods, we estimate the distance to V351 Pup to be 5.0 ± 1.5 kpc. Our light-curve fit yields a value of log{sub 10}(M{sub ej})=−5.2±0.7 M{sub ⊙} for the ejecta mass, implying that V351 Pup is on the low end of expectations for ejecta mass from classical novae. A comparison between our derived ejecta mass and theoretical models gives evidence for a very massive (1.25 M{sub ⊙}) white dwarf, which is consistent with spectroscopic evidence for an oxygen–neon white dwarf.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

New Suns in the Cosmos. IV. The Multifractal Nature of Stellar Magnetic Activity in Kepler Cool Stars

In the present study, we investigate the multifractal nature of a long-cadence time series observed by the Kepler mission for a sample of 34 M dwarf stars and the Sun in its active phase. Using the Multifractal Detrending Moving Average algorithm, which enables the detection of multifractality in nonstationary time series, we define a set of multifractal indices based on the multifractal spectrum profile as a measure of the level of stellar magnetic activity. This set of indices is given by the (A, Δα, C, H)-quartet, where A, Δα, and C are related to geometric features from the multifractal spectrum and the global Hurst exponent H describes the global structure and memorability of time series dynamics. As a test, we measure these indices and compare them with a magnetic index defined as S {sub ph} and verify the degree of correlation among them. First, we apply the Poincaré plot method and find a strong correlation between the 〈S{sub ph}〉 index and one of the descriptors that emerges from this method. As a result, we find that this index is strongly correlated with long-term features of the signal. From the multifractal perspective, the 〈S{sub ph}〉 index is also strongly linked to the geometric properties of the multifractal spectrum except for the H index. Furthermore, our results emphasize that the rotation period of stars is scaled by the H index, which is consistent with Skumanich’s relationship. Finally, our approach suggests that the H index may be related to the evolution of stellar angular momentum and a star’s magnetic properties.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Characterization of fault recovery through fault injection on FTMP

The development of fault-injection procedures and statistical analysis techniques to characterize the fault recovery of fault-tolerant systems is described. Pin-level fault-injection was conducted on a fault-tolerant microprocessor computer in order to generate data to assess the utility of current fault-injection sampling methods. The validity of common reliability-modeling assumptions concerning the statistical distribution of recovery times is investigated. A multiple comparison analysis for detecting behavior variations, and a distribution fitting for determining the best fit for the data were conducted. It is observed that the detection behavior is not homogeneous across all data sets, and that none of the factors under experimental control can account for the observed groupings of behavior. It is determined that no single distribution fits all the data sets, and that stratified random sampling and statistically robust parameter-estimation techniques are required to characterize fault detection time.

Finelli, George B.↗