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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Improving Rare-Earth Mineral Separation with Insights from Molecular Recognition: Functionalized Hydroxamic Acid Adsorption onto Bastnäsite and Calcite

Enhancing the separation of rare-earth elements (REEs) from gangue materials in mined ores requires an understanding of the fundamental interactions driving the adsorption of collector ligands onto mineral interfaces. In this work, we examine five functionalized hydroxamic acid ligands as potential collectors for the REE-containing bastnäsite mineral in froth flotation using density functional theory calculations and a suite of surface-sensitive analytical spectroscopies. These include vibrational sum frequency generation, attenuated total reflectance Fourier transform infrared, Raman, and X-ray photoelectron spectroscopies. Differences in the chemical makeup of these ligands on well-defined bastnäsite and calcite surfaces allow for a systematic relationship connecting the structure to adsorption activity to be framed in the context of interfacial molecular recognition. Here we show how the intramolecular hydrogen bonding of adsorbed ligands requires the inclusion of explicit water solvent molecules to correctly map energetic and structural trends measured by experiments. We anticipate that the results and insights from this work will motivate and inform the design of improved flotation collectors for REE ores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Subband/transform functions for image processing

Functions for image data processing written for use with the MATLAB(TM) software package are presented. These functions provide the capability to transform image data with block transformations (such as the Walsh Hadamard) and to produce spatial frequency subbands of the transformed data. Block transforms are equivalent to simple subband systems. The transform coefficients are reordered using a simple permutation to give subbands. The low frequency subband is a low resolution version of the original image, while the higher frequency subbands contain edge information. The transform functions can be cascaded to provide further decomposition into more subbands. If the cascade is applied to all four of the first stage subbands (in the case of a four band decomposition), then a uniform structure of sixteen bands is obtained. If the cascade is applied only to the low frequency subband, an octave structure of seven bands results. Functions for the inverse transforms are also given. These functions can be used for image data compression systems. The transforms do not in themselves produce data compression, but prepare the data for quantization and compression. Sample quantization functions for subbands are also given. A typical compression approach is to subband the image data, quantize it, then use statistical coding (e.g., run-length coding followed by Huffman coding) for compression. Contour plots of image data and subbanded data are shown.

Glover, Daniel↗
DOE OSTI2014

Dissecting the steps of CO2 reduction: 2. The interaction of CO and CO2 with Pd/γ-Al2O3: an in situ FTIR study

Alumina supported Pd catalysts with metal loadings of 0.5, 2.5 and 10 wt% were investigated by in situ FTIR spectroscopy in order to understand the nature of adsorbed species formed during their exposure to CO2 and CO. Exposing the annealed samples to CO2 at 295 K resulted in the formation of alumina support-bound surface species only: linear adsorbed CO2, bidentate carbonates and bicarbonates. Room temperature exposure of all three samples to CO produced IR features characteristic of both ionic and metallic Pd, as well as bands we observed upon CO2 adsorption (alumina support-bound species). Low temperature (100 K) adsorption of CO on the three samples provided information about the state of Pd after oxidation and reduction. Oxidized samples contained exclusively ionic Pd, while mostly metallic Pd was present in the reduced samples. Subsequent annealing of the CO-saturated samples revealed the facile (low temperature) reduction of PdOx species by adsorbed CO. This process was evidenced by the variations in IR bands characteristic of ionic and metallic Pd-bound CO, as well as by the appearance of IR bands associated with CO2 adsorption as a function of annealing temperature. Samples containing oxidized Pd species (oxidized, annealed or reduced) always produced CO2 upon their exposure to CO, while CO2-related surface entities were observed on samples having only fully reduced (metallic) Pd. Acknowledgements: The catalyst preparation was supported by a Laboratory Directed Research and Development (LDRD) project. This work was supported by the US Department of Energy Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. JHK also acknowledges the support of this work by the 2013 Research Fund of UNIST (Ulsan National Institute of Science and Technology, Ulsan, Korea).

CO and CO2 adsorption↗
NASA NTRS1995

Compressor Has No Moving Macroscopic Parts

Compressor containing no moving macroscopic parts functions by alternating piston and valve actions of successive beds of magnetic particles. Fabricated easily because no need for precisely fitting parts rotating or sliding on each other. Also no need for lubricant fluid contaminating fluid to be compressed. Compressor operates continuously, eliminating troublesome on/off cycling of other compressors, and decreasing consumption of energy. Phased cells push fluid from bottom to top, adding increments of pressure. Each cell contains magnetic powder particles loose when electromagnet coil deenergized, but tightly packed when coil energized.

Gasser, Max↗
DOE OSTI2015

The TLR4 agonist fibronectin extra domain A is cryptic, exposed by elastase-2; use in a fibrin matrix cancer vaccine

Fibronectin (FN) is an extracellular matrix (ECM) protein including numerous fibronectin type III (FNIII) repeats with different functions. The alternatively spliced FN variant containing the extra domain A (FNIII EDA), located between FNIII 11 and FNIII 12, is expressed in sites of injury, chronic inflammation, and solid tumors. Although its function is not well understood, FNIII EDA is known to agonize Toll-like receptor 4 (TLR4). Here, by producing various FN fragments containing FNIII EDA, we found that FNIII EDA's immunological activity depends upon its local intramolecular context within the FN chain. N-terminal extension of the isolated FNIII EDA with its neighboring FNIII repeats (FNIII 9-10-11) enhanced its activity in agonizing TLR4, while C-terminal extension with the native FNIII 12-13-14 heparin-binding domain abrogated it. We reveal that an elastase 2 cleavage site is present between FNIII EDA and FNIII 12. Activity of the C-terminally extended FNIII EDA could be restored after cleavage of the FNIII 12-13-14 domain by elastase 2. FN being naturally bound to the ECM, we immobilized FNIII EDA-containing FN fragments within a fibrin matrix model along with antigenic peptides. Such matrices were shown to stimulate cytotoxic CD8 + T cell responses in two murine cancer models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Phosphoramidon inhibits the integral membrane protein zinc metalloprotease ZMPSTE24

The integral membrane protein zinc metalloprotease ZMPSTE24 possesses a completely novel structure, comprising seven long kinked transmembrane helices that encircle a voluminous 14 000 Å 3 cavity within the membrane. Functionally conserved soluble zinc metalloprotease residues are contained within this cavity. As part of an effort to understand the structural and functional relationships between ZMPSTE24 and soluble zinc metalloproteases, the inhibition of ZMPSTE24 by phosphoramidon [ N -(α-rhamnopyranosyl-oxyhydroxyphosphinyl)-Leu-Trp], a transition-state analog and competitive inhibitor of multiple soluble zinc metalloproteases, especially gluzincins, has been characterized functionally and structurally. The functional results, the determination of preliminary IC 50 values by the use of an intramolecular quenched-fluorescence fluorogenic peptide assay, indicate that phosphoramidon inhibits ZMPSTE24 in a manner consistent with competitive inhibition. The structural results, a 3.85 Å resolution X-ray crystal structure of a ZMPSTE24–phosphoramidon complex, indicate that the overall binding mode observed between phosphoramidon and soluble gluzincins is conserved. Based on the structural data, a significantly lower potency than that observed for soluble gluzincins such as thermolysin and neprilysin is predicted. These results strongly suggest a close relationship between soluble gluzincins and the integral membrane protein zinc metalloprotease ZMPSTE24.

Goblirsch, Brandon R.↗
NASA NTRS2002

A Multi-Function Guidance, Navigation and Control System for Future Earth and Space Missions

Over the past several years the Guidance, Navigation and Control Center (GNCC) at NASA's Goddard Space Flight Center (GSFC) has actively engaged in the development of advanced GN&C technology to enable future Earth and Space science missions. The Multi-Function GN&C System (MFGS) design presented in this paper represents the successful coalescence of several discrete GNCC hardware and software technology innovations into one single highly integrated, compact, low power and low cost unit that simultaneously provides autonomous real time on-board attitude determination solutions and navigation solutions with accuracies that satisfy many future GSFC mission requirements. The MFGS is intended to operate as a single self-contained multifunction unit combining the functions now typically performed by a number of hardware units on a spacecraft. However, recognizing the need to satisfy a variety of future mission requirements, design provisions have been included to permit the unit to interface with a number of external remotely mounted sensors and actuators such as magnetometers, sun sensors, star cameras, reaction wheels and thrusters. The result is a highly versatile MFGS that can be configured in multiple ways to suit a realm of mission-specific GN&C requirements. It is envisioned that the MFGS will perform a mission enabling role by filling the microsat GN&C technology gap. In addition, GSFC believes that the MFGS could be employed to significantly reduce volume, power and mass requirements on conventional satellites.

Gambino, Joel↗
NASA NTRSDate not supplied

Strategic and Tactical Functions in an Autonomous Air Traffic Management System

This paper evaluates, by means of fast-time simulation, performance of a candidate system for autonomous air traffic management. Advancing towards autonomy in air traffic management may be necessary in order for new air vehicle types such as electric Vertical Take Off and Landing (eVTOL) to operate safely and efficiently in airspace shared with conventional traffic. To account for uncertain prediction, autonomous air traffic management was divided into two integrated and coordinated subsystems: strategic scheduling, performed at predeparture, and tactical conflict detection and resolution, performed throughout the flight. The conflict detection and resolution subsystem contained a second tactical scheduling function that applied to flights operating in the airspace near the destination airport. This paper compares and contrasts the two subsystems and uses fast-time simulation to demonstrate the comparisons. A scenario of 54 flights inbound to Newark Liberty International Airport was simulated multiple times with different parameters. The scenario was created using flight plans recorded from the National Airspace System on a low weather, average traffic day in April 2018. Whereas the routes were not changed, the departure times of the flights were modified to increase arrival rates at the Newark runway and arrival meter fixes. Results of the simulations showed that the autonomous air traffic management system was able to safely manage the traffic, even with prediction uncertainty. In addition, they showed the importance of including flight holding maneuvers, in addition to path stretching, in conflict detection and resolution and of coordinating strategic and tactical scheduling. Finally, a tradeoff between absorbing the delay calculated by strategic scheduling on the ground versus in the air showed that taking most of the delay on the ground is cost effective for a simple idealized cost function. However, taking a little of the delay in the air prevented throughput on the runway from dropping for short periods due to trajectory prediction uncertainty.

air traffic control↗
NASA NTRS2021

Strategic and Tactical Functions in an Autonomous Air Traffic Management System

This paper evaluates, by means of fast-time simulation, performance of a candidate system for autonomous air traffic management. Advancing towards autonomy in air traffic management may be necessary in order for new air vehicle types such as electric Vertical Take Off and Landing (eVTOL) to operate safely and efficiently in airspace shared with conventional traffic. To account for uncertain prediction, autonomous air traffic management was divided into two integrated and coordinated subsystems: strategic scheduling, performed at predeparture, and tactical conflict detection and resolution, performed throughout the flight. The conflict detection and resolution subsystem contained a second tactical scheduling function that applied to flights operating in the airspace near the destination airport. This paper compares and contrasts the two subsystems and uses fast-time simulation to demonstrate the comparisons. A scenario of 54 flights inbound to Newark Liberty International Airport was simulated multiple times with different parameters. The scenario was created using flight plans recorded from the National Airspace System on a low weather, average traffic day in April 2018. Whereas the routes were not changed, the departure times of the flights were modified to increase arrival rates at the Newark runway and arrival meter fixes. Results of the simulations showed that the autonomous air traffic management system was able to safely manage the traffic, even with prediction uncertainty. In addition, they showed the importance of including flight holding maneuvers, in addition to path stretching, in conflict detection and resolution and of coordinating strategic and tactical scheduling. Finally, a tradeoff between absorbing the delay calculated by strategic scheduling on the ground versus in the air showed that taking most of the delay on the ground is cost effective for a simple idealized cost function. However, taking a little of the delay in the air prevented throughput on the runway from dropping for short periods due to trajectory prediction uncertainty.

air traffic control↗
DOE OSTI2013

GridPACK Toolkit for Developing Power Grid Simulations on High Performance Computing Platforms

This paper describes the GridPACK™ framework, which is designed to help power grid engineers develop modeling software capable of running on todays high performance computers. The framework contains modules for setting up distributed power grid networks, assigning buses and branches with arbitrary behaviors to the network, creating distributed matrices and vectors, using parallel linear and non-linear solvers to solve algebraic equations, and mapping functionality to create matrices and vectors based on properties of the network. In addition, the framework contains additional functionality to support IO and to manage errors.

Palmer, Bruce J.↗
DOE OSTI2014

Modeling and characterizing anisotropic inclusion orientation in heterogeneous material via directional cluster functions and stochastic microstructure reconstruction

We present a framework to model and characterize the microstructure of heterogeneous materials with anisotropic inclusions of secondary phases based on the directional correlation functions of the inclusions. Specifically, we have devised an efficient method to incorporate both directional two-point correlation functions S{sub 2} and directional two-point cluster functions C{sub 2} that contain non-trivial topological connectedness information into the simulated annealing microstructure reconstruction procedure. Our framework is applied to model an anisotropic aluminum alloy and the accuracy of the reconstructed structural models is assessed by quantitative comparison with the actual microstructure obtained via x-ray tomography. We show that incorporation of directional clustering information via C{sub 2} significantly improves the accuracy of the reconstruction. In addition, a set of analytical “basis” correlation functions are introduced to approximate the actual S{sub 2} and C{sub 2} of the material. With the proper choice of basis functions, the anisotropic microstructure can be represented by a handful of parameters including the effective linear sizes of the iron-rich and silicon-rich inclusions along three orthogonal directions. This provides a general and efficient means for heterogeneous material modeling that enables one to significantly reduce the data set required to characterize the anisotropic microstructure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Profiling the BLAST bioinformatics application for load balancing on high-performance computing clusters

Abstract Background The Basic Local Alignment Search Tool (BLAST) is a suite of commonly used algorithms for identifying matches between biological sequences. The user supplies a database file and query file of sequences for BLAST to find identical sequences between the two. The typical millions of database and query sequences make BLAST computationally challenging but also well suited for parallelization on high-performance computing clusters. The efficacy of parallelization depends on the data partitioning, where the optimal data partitioning relies on an accurate performance model. In previous studies, a BLAST job was sped up by 27 times by partitioning the database and query among thousands of processor nodes. However, the optimality of the partitioning method was not studied. Unlike BLAST performance models proposed in the literature that usually have problem size and hardware configuration as the only variables, the execution time of a BLAST job is a function of database size, query size, and hardware capability. In this work, the nucleotide BLAST application BLASTN was profiled using three methods: shell-level profiling with the Unix “time” command, code-level profiling with the built-in “profiler” module, and system-level profiling with the Unix “gprof” program. The runtimes were measured for six node types, using six different database files and 15 query files, on a heterogeneous HPC cluster with 500+ nodes. The empirical measurement data were fitted with quadratic functions to develop performance models that were used to guide the data parallelization for BLASTN jobs. Results Profiling results showed that BLASTN contains more than 34,500 different functions, but a single function, RunMTBySplitDB, takes 99.12% of the total runtime. Among its 53 child functions, five core functions were identified to make up 92.12% of the overall BLASTN runtime. Based on the performance models, static load balancing algorithms can be applied to the BLASTN input data to minimize the runtime of the longest job on an HPC cluster. Four test cases being run on homogeneous and heterogeneous clusters were tested. Experiment results showed that the runtime can be reduced by 81% on a homogeneous cluster and by 20% on a heterogeneous cluster by re-distributing the workload. Discussion Optimal data partitioning can improve BLASTN’s overall runtime 5.4-fold in comparison with dividing the database and query into the same number of fragments. The proposed methodology can be used in the other applications in the BLAST+ suite or any other application as long as source code is available.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Chemical characterization of SOA formed from aqueous-phase reactions of phenols with the triplet excited state of carbonyl and hydroxyl radical

Phenolic compounds, which are emitted in significant amounts from biomass burning, can undergo fast reactions in atmospheric aqueous phases to form secondary organic aerosol (aqSOA). In this study, we investigate the reactions of phenol (compound with formula C 6 H 5 OH)), guaiacol (2-methoxyphenol), and syringol (2,6-dimethoxyphenol) with two major aqueous-phase oxidants – the triplet excited states of an aromatic carbonyl ( 3 C * ) and hydroxyl radical (· OH). We thoroughly characterize the low-volatility species produced from these reactions and interpret their formation mechanisms using aerosol mass spectrometry (AMS), nanospray desorption electrospray ionization mass spectrometry (nano-DESI MS), and ion chromatography (IC). A large number of oxygenated molecules are identified, including oligomers containing up to six monomer units, functionalized monomer and oligomers with carbonyl, carboxyl, and hydroxyl groups, and small organic acid anions (e.g., formate, acetate, oxalate, and malate). The average atomic oxygen-to-carbon (O / C) ratios of phenolic aqSOA are in the range of 0.85–1.23, similar to those of low-volatility oxygenated organic aerosol (LV-OOA) observed in ambient air. The aqSOA compositions are overall similar for the same precursor, but the reactions mediated by 3 C * are faster than · OH-mediated reactions and produce more oligomers and hydroxylated species at the point when 50% of the phenolic compound has reacted. Profiles determined using a thermodenuder indicate that the volatility of phenolic aqSOA is influenced by both oligomer content and O / C ratio. In addition, the aqSOA shows enhanced light absorption in the UV–visible region, suggesting that aqueous-phase reactions of phenols may contribute to formation of secondary brown carbon in the atmosphere, especially in regions influenced by biomass burning.

Yu, L.↗
NASA NTRS2010

Optical Imaging and Radiometric Modeling and Simulation

OPTOOL software is a general-purpose optical systems analysis tool that was developed to offer a solution to problems associated with computational programs written for the James Webb Space Telescope optical system. It integrates existing routines into coherent processes, and provides a structure with reusable capabilities that allow additional processes to be quickly developed and integrated. It has an extensive graphical user interface, which makes the tool more intuitive and friendly. OPTOOL is implemented using MATLAB with a Fourier optics-based approach for point spread function (PSF) calculations. It features parametric and Monte Carlo simulation capabilities, and uses a direct integration calculation to permit high spatial sampling of the PSF. Exit pupil optical path difference (OPD) maps can be generated using combinations of Zernike polynomials or shaped power spectral densities. The graphical user interface allows rapid creation of arbitrary pupil geometries, and entry of all other modeling parameters to support basic imaging and radiometric analyses. OPTOOL provides the capability to generate wavefront-error (WFE) maps for arbitrary grid sizes. These maps are 2D arrays containing digital sampled versions of functions ranging from Zernike polynomials to combination of sinusoidal wave functions in 2D, to functions generated from a spatial frequency power spectral distribution (PSD). It also can generate optical transfer functions (OTFs), which are incorporated into the PSF calculation. The user can specify radiometrics for the target and sky background, and key performance parameters for the instrument s focal plane array (FPA). This radiometric and detector model setup is fairly extensive, and includes parameters such as zodiacal background, thermal emission noise, read noise, and dark current. The setup also includes target spectral energy distribution as a function of wavelength for polychromatic sources, detector pixel size, and the FPA s charge diffusion modulation transfer function (MTF).

Ha, Kong Q.↗
DOE OSTI2025

Advancing Multi-Hazard Risk and Safety Considerations for Aging Nuclear Facilities (Revision 1)

This project will demonstrate a multi-hazard time-dependent probabilistic risk assessment (PRA) approach for nuclear facilities considering aging-related deterioration of structures. A generic pressurized water reactor (PWR) reactor subjected to seismic mainshock-aftershock sequences considering the aging of the containment structure will be used as a case study to demonstrate the multi-hazard PRA approach. Using advanced modeling and simulation, seismic mainshock-aftershock fragility functions will be simulated for the containment structure considering aging effects. A multi-hazard PRA model for a generic PWR reactor will be built to quantify the multi-hazard core damage frequency (CDF) and large early release frequency (LERF) with explicit time-dependent modeling of event sequences. To date, the cascading impacts of multi-hazards are not adequately accounted for in the PRA models for nuclear facilities. In addition, for both initial and periodic evaluation of facilities to withstand natural phenomena hazards (NPH), deterioration of the SSCs due to aging and other effects is not adequately considered. By advancing multi-hazard considerations accounting for aging effects, this project will contribute to improved understanding of the safety of aging nuclear facilities. Project outcomes such as the multi-hazard CDF and LERF will also allow facility owners to optimize upgrade and retrofit protocols. This project is divided into two components: (1) advanced modeling and simulations; and (2) multi-hazard PRA. For the first component, Idaho National Laboratory’s (INL) Multi-hazard Analysis for STOchastic time-DOmaiN phenomena (MASTODON) and BlackBear codes will be used to simulate the seismic response and damage of a containment structure under cascading mainshock-aftershock sequences with aging effects. Uncertainties related to the seismic inputs, material parameters, and environmental factors such as temperature and humidity will be identified and propagated to the fragility functions. These fragility functions, which consider aging effects, will be time dependent. The second component will take the fragility information from the first component to build a multi-hazard time-dependent PRA model starting from a generic PWR model to evaluate the multi-hazard CDF and LERF and characterize the associated consequences. For this component, OpenPRA Web Application and SAPHIRE code will be used. Events such as the Fukushima Daiichi accident have highlighted the importance of considering the cascading impacts of multi-hazards for PRA. Moreover, many of the reactors in the current nuclear fleet in the United States (US) are already operating well beyond their initially planned design life, and applications for further extensions to operating licenses are being considered. Therefore, considering multi-hazard effects and aging deterioration in the NPH risk assessment process will contribute to the safety of both existing and future nuclear facilities. Outcomes of this project will thus directly benefit the standards DOE-STD-1020-16 and DOE-HDBK-1224-18.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Microscopic core-quasiparticle coupling model for spectroscopy of odd-mass nuclei

Predictions of the spectroscopic properties of low-lying states are critical for nuclear structure studies but are problematic for nuclei with an odd nucleon due to the interplay of the unpaired single particle with nuclear collective degrees of freedom. To predict the spectroscopic properties of odd-mass medium-heavy and heavy nuclei with a model that treats single-particle and collective degrees of freedom within the same microscopic framework. A microscopic core-quasiparticle coupling (CQC) model based on the covariant density functional theory is developed that contains the collective excitations of even-mass cores and spherical single-particle states of the odd nucleon as calculated from a quadrupole collective Hamiltonian combined with a constrained triaxial relativistic Hartree-Bogoliubov model. Additionally, predictions of the new model for excitation energies, kinematic and dynamic moments of inertia, and transition rates are shown to be in good agreement with results of low-lying spectroscopy measurements of the axially deformed odd-proton nucleus 159 Tb and the odd-neutron nucleus 157 Gd. A microscopic CQC model based on covariant density functional theory is developed for odd-mass nuclei and shown to give predictions that agree with measurements of two medium-heavy nuclei. Future studies with additional nuclei are planned.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗