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At least 289 records · Page 16

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Development of a military-specific mesh-type computational phantom library and its application to internal dosimetry and in-field radiological triage screening

Estimates of organ-absorbed and committed doses to individuals exposed to radioactive materials via acute inhalation often rely on internal dose coefficients and detector responses from reference human computational models. To achieve more accurate dose assessments to United States Armed Forces service members exposed in-field, computational models with varying morphometric parameters representative of this population are necessary. The International Commission on Radiological Protection (ICRP) Publication 145 provides detailed mesh reference computational phantoms (MRCPs) for adult males and females, with morphometric parameters matched to the 50th percentile. Previously, these phantoms were 2D and 3D scaled to match desired height, mass, and secondary anthropomorphic parameters in the creation of the University of Florida / Memorial Sloan Kettering (UF/MSK) computational phantom library. To achieve body fat percentage targets required for accession into the US Armed Forces, muscle and fat volumes were adjusted accordingly, thus, creating the UF/Department of Defence computational phantom library presented in this study. A comprehensive library of mesh-type computational human phantoms was created, including 57 adult males and 49 adult females with morphometric parameters aligned with United States Armed Forces service members. Phantoms were restricted to a body mass index between 19 and 27.5, with body fat percentages below 26% for males and 36% for females. Specific absorbed fractions were computed for selected source and target combinations, demonstrating how variations in height and body mass influence energy absorption in target regions relative to the ICRP MRCPs. Radiation detector responses were also computed, revealing that higher body masses resulted in decreased registered counts in the detection volume. These findings highlight the importance of incorporating morphometric variability in computational phantoms to achieve more accurate dose assessments and radiation detection responses for United States Armed Forces service members who inhale radioactive materials in-field.

computational phantoms↗

DOE OSTI2024

Salt Hydrate Eutectic Thermal Energy Storage for Building Thermal Regulation (Final Technical Report)

Thermal energy storage is anticipated to play an important role in developing the power grid of the future - a power grid that meets increasing demands of users, is resistant to disruptions, but also allows for greater penetration of renewable resources. Specifically, thermal energy storage materials can be integrated into HVAC systems and building envelopes, where they can be used to shift power demands for building climate control from periods of peak demand to periods of low demand. Phase change materials (PCMs) are compelling as low-cost, high energy density thermal energy storage materials for building thermal management. However, there is a lack of high performance low-cost PCMs within the specific temperature ranges which would most effectively allow for power load shifting. Inorganic salt hydrates represent a promising class of PCMs, but their inherent limitations cause them to be currently unavailable for reliable building applications. The overarching goals of this research effort are to: 1) Discover low-cost, high volumetric density salt hydrate eutectic PCMs to store low-quality heat (10 to 40 °C); 2) Introduce a high thermal conductivity matrix to reduce the time constant for energy storage to ~0.1 to 1 hr, incorporate nucleation catalysts to decrease undercooling, and utilize microencapsulation and shape stabilization approaches, minimizing moisture loss/gain, mitigating phase separation, and maintaining stable melting behavior over the lifetime of the compounds; 3) Evaluate the impact these systems have on peak load shifting, and the potential for overall energy savings under different climatic scenarios and building configurations. These goals will be achieved by an integrated research program consisting of six cohesive research subtasks: 1) Materials discovery of eutectic salt hydrate PCMs by using computationally predicted thermodynamic equilibria, coupled with high-throughput experimental validation, 2) Rapid experimental screening of nucleation catalysts identified through robust computational databases, 3) Embedding salt hydrate PCM into a low cost and scalable high conductivity matrix, 4) Microencapsulation of salt hydrate microspheres using hybrid inorganic-polymer microencapsulation approach, 5) Shape stabilization by thermoreversible salt hydrate salogels, and 6) Analysis of end-use using thermal simulations, and characterization of mock-up energy storage finished components.

25 ENERGY STORAGE↗

NASA NTRS1976

Optical computing with laser light

Linear and nonlinear optical processing techniques (Fourier transformation, convolution and correlation, arithmetic operations - addition and subtraction with gratings, generalized orthogonal transformations; theta modulation, half-tone screen process, optical feedback) for mathematical computations are reviewed. The use of gratings and computer holograms in addition, subtraction, differentiation, and application of generalized transformations is discussed. Use of nonlinear optical elements with or without optical coherent feedback in such nonlinear operations as taking logarithms and thresholding is described. Applications in hybrid systems incorporating digital computer and optical processor with real-time interface devices, or optical threshold and logic devices for parallel processing to apply digital techniques to optical information are considered.

Lee, S. H.↗

NASA NTRS2022

A Discussion of the Failure of a Quad Diode Module and Efforts to Assure the Flight Spares

In 2019 the International Space Station (ISS) experienced an on on-orbit failure that affected 1 of 28 Battery Charge Discharge Units (BCDUs). Telemetry pointed to a short circuit failure of a Power Rectifier Quad Diode Module. Astronauts removed the failed unit from service which was then returned to Earth for failure analysis. The failure analysis confirmed that the quad diode module had failed short circuit. The investigation identified silver dendrites had grown on the insulated, sloped edge of the mesa semiconductor die of the failed diode and also a 2nd diode in the same quad diode module. Voids between the diode’s protective encapsulating ring and the die provided space within which dendrites were able to form and cause catastrophic failure. The NASA Engineering & Safety Center (NESC) convened a EEE Parts Sub-Team to investigate root cause and to assist with risk assessment for all of the flight diode modules (4 distinct production lots) and the flight spares (from a 5th lot). Analysis of the original diode manufacturer’s read and record screening test data identified some lots which contained diodes with parametric instabilities that could signal conditions suited for silver dendrite formation. Computed Tomography (CT) X-ray screening inspection was performed on flight spare modules to identify diodes that do not exhibit voids between the edge of die and encapsulating ring as a mitigation against dendrite formation.

Jay Brusse↗

NASA NTRS1993

Vortex features of F-106B aircraft at subsonic speeds

A NASA Langley Research Center flight-research experiment to study the vortex-flow structure and separated-flow origins over an F-106B aircraft wing is described and subsonic 1 g data from various techniques are presented. Off-surface techniques, such as vapor screen, image enhancement, photogrammetry, and computer graphics are integrated to analyze vortex-flow systems. The spatial location of vortex cores and their tracks over the wing are derived from this analysis as a function of angle of attack and Reynolds number. Multiple vortices are observed and are likely attributed to small surface distortions in the wing leading-edge region. Comparisons of off-surface determined vortex core location and reattachment point approximation from the vapor-screen technique are made with those from the on-surface techniques of static pressure and oil flow and show generally good agreement. Wind-tunnel vortex features showed reasonably good agreement with flight results over the forward part of the wing for angles of attack from 16 to 20 deg.

Lamar, John E.↗

NASA NTRS1993

Leading-Edge Votex-System Details Obtained on F-106B Aircraft Using a Rotating Vapor Screen and Surface Techniques

A flight research program to study the flow structure and separated-flow origins over an F-106B aircraft wing is described. The flight parameters presented include Mach numbers from 0.26 to 0.81, angles of attack from 8.5 deg to 22.5 deg, Reynolds numbers from 22.6 x 10(exp 6) to 57.3 x 10(exp 6) and load factors from 0.9 to 3.9 times the acceleration due to gravity. Techniques for vapor screens, image enhancement, photogrammetry, and computer graphics are integrated to analyze vortex-flow systems. Emphasis is placed on the development and application of the techniques. The spatial location of vortex cores and their tracks over the wing are derived from the analysis. Multiple vortices are observed and are likely attributed to small surface distortions in the wing leading-edge region. A major thrust is to correlate locations of reattachment lines obtained from the off-surface (vapor-screen) observations with those obtained from on-surface oil-flow patterns and pressure-port data. Applying vapor-screen image data to approximate reattachment lines is experimental, but depending on the angle of attack, the agreement with oil-flow results is generally good. Although surface pressure-port data are limited, the vapor-screen data indicate reattachment point occurrences consistent with the available data.

Lamar, John E.↗

NASA NTRS1987

Space lab system analysis

An analytical analysis of the HOSC Generic Peripheral processing system was conducted. The results are summarized and they indicate that the maximum delay in performing screen change requests should be less than 2.5 sec., occurring for a slow VAX host to video screen I/O rate of 50 KBps. This delay is due to the average I/O rate from the video terminals to their host computer. Software structure of the main computers and the host computers will have greater impact on screen change or refresh response times. The HOSC data system model was updated by a newly coded PASCAL based simulation program which was installed on the HOSC VAX system. This model is described and documented. Suggestions are offered to fine tune the performance of the ETERNET interconnection network. Suggestions for using the Nutcracker by Excelan to trace itinerate packets which appear on the network from time to time were offered in discussions with the HOSC personnel. Several visits to the HOSC facility were to install and demonstrate the simulation model.

Ingels, F. M.↗

DOE OSTI2023

Optimal decision-making in high-throughput virtual screening pipelines

Screening large pools of molecular candidates to identify those with specific design criteria or targeted properties is demanding in various science and engineering domains. While a high-throughput virtual screening (HTVS) pipeline can provide efficient means to achieving this goal, its design and operation often rely on experts' intuition, potentially resulting in suboptimal performance. In this paper, we fill this critical gap by presenting a systematic framework that can maximize the return on computational investment (ROCI) of such HTVS campaigns. Based on various scenarios, we empirically validate the proposed framework and demonstrate its potential to accelerate scientific discoveries through optimal computational campaigns, especially in the context of virtual screening.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Building a Computational and Experimental Rapid Response Pipeline to Counter the Coronavirus Disease 2019 Outbreak and Emerging Biothreats

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs, especially where protective candidates can be rapidly identified or developed for emerging biothreats and escape variants. Current cutting-edge technologies for this purpose still rely on pathogen-exposed convalescent volunteers and a large screening effort to find a proverbial needle in a haystack. Computational design of protective antibodies based on pre-existing templates skips those requirements and allows for greater control over the breadth and target epitope, while also co-optimizing for potency and developability or other biophysical characteristics. We approached this problem by building and expanding an in vitro experimental rapid antibody production and characterization pipeline to support development of an autonomous, closed loop, active learning software system based on structural simulation and ground truth experimental data to design and evaluate antibody antigen interactions. Starting from early in the pandemic, we targeted SARS-CoV-2, the causative agent of COVID-19, by re-purposing neutralizing antibodies against SARS-CoV-1 that had been identified in the wake of that outbreak in the early 2000’s. We successfully re-targeted three different anti-SARS-CoV-1 antibodies to neutralize SARS-CoV-2 in vitro, where the antibodies were generated externally and tested through conventional binding and neutralization assays internally or with collaborators. As antibodies were identified from the blood of humans infected with SARS-CoV-2, we shifted to collaborate with academic partners to develop improved versions of their human-derived antibodies. This work reached its most important stage in rapid response to the emergence of the Omicron variant of concern (VOC) in late 2021. In a matter of weeks, enabled by on demand innovation to our screening pipeline, we computationally designed and experimentally characterized derivative antibodies of COV2-2130, one of two antibodies from Vanderbilt that form the basis of the AstraZeneca Evusheld prophylactic drug product. This drug product suffers a serious loss of efficacy against Omicron BA.1 and BA.1.1, the first Omicron strains. Due to tight integration of computational design and experimental evaluation, we were able to identify a pair of designs with potent neutralization of the main targets Omicron BA.1 and BA.1.1; but also the earlier Delta variant, and subsequent Omicron strains including BA.2, BA.4, BA.5, and BA.2.75, demonstrating that our multi-target design process can, by its nature, produce robust antibody designs that strictly improve over the parental antibody. These results, recognized by a 2022 Director’s Science and Technology award, have enabled the follow-on GUIDE program, to commence in FY23. While earlier design campaigns were substantially outsourced, we have engineered better and faster processes internally to better compliment, calibrate, and speed computational designs. As part of the follow-on GUIDE program, we will stand up a rapid and high-throughput antibody production and characterization facility staffed with the expertise and capabilities to foster our current collaboration across PLS and ENG as well as other partnerships toward computational design of biologics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Quantitative Comparisons of Image Quality for Flash X-Ray Detectors

Due to X-rays’ ability to penetrate materials, flash X-ray radiography can be used for high-speed measurements where direct optical access is not possible. Choice of detector has a pronounced impact on resulting image quality. Four different detector systems were evaluated with a 450kVp flash source to quantitatively compare image quality metrics. The scintillating digital detector had less image noise than the three different storage phosphor computed radiography detectors across all transmission levels, but lacked the spatial resolution of the computed radiography detectors. For the screens tested here, the HPX-DR digital system had the highest signal to noise ratio of 68.24 and contrast to noise ratio of 35.53, but had the lowest spatial resolution, resolving 2.5 line pairs per millimeter at 1.78% contrast. At a value of 37.59, the Flex GP imaging plate had a signal to noise value above its storage phosphor counterparts under a 450kVp flash source. For radiographic setups typically used for dynamic experiments, the Flex XL Blue and Flex HR detectors had signal to noise ratios of 18.44 and 26.56 respectively. The highest resolved spatial frequencies of the Flex GP, Flex XL Blue, and Flex HR with the flash source are 3.85, 5.00, and 3.85 line pairs per millimeter, respectively. In conclusion, the Flex GP detector had the best combination of signal to noise ratio, contrast to noise ratio, and spatial resolution under a flash source.

computed radiography↗

DOE OSTI2021

Transformative Materials for High-Efficiency Thermochemical Production of Solar Fuels (Final Report)

Metal oxide-based two-step solar thermochemical (STC) H 2 O and CO 2 -splitting cycles are a promising route to convert solar thermal energy into fuels. The metal oxide materials are reduced at high temperatures (Step 1), and then at low (but still elevated) temperatures, the reduced oxide is used to split H 2 O or CO 2 (Step 2). However, current applications of these cycles are limited by the efficiency of the metal oxide materials. A lower temperature for reduction is desirable, but that brings a concomitant reduction in the driving force for gas splitting. So, designing novel, high-efficiency materials is challenging. Here, we devised and performed a joint computational-experimental project, combined with materials design strategies and high-throughput approaches with the goal to quickly discover and demonstrate novel thermochemical materials with superior properties. Our approach involves an active feedback loop between experimental and computational research. We have use our previously developed materials design map, to efficiently screen results from high-throughput first- principles computation to predict new compositions and subsequently to experimentally study the properties of novel, predicted materials. Experimental measurements of the thermodynamic properties of selected materials serve as a critical benchmark, not only in evaluating the STCH properties of synthesized compounds, but also serving as a validation dataset for computational approaches. We experimentally explored a set of predicted ABO3 perovskites and focus on obtaining high quality thermodynamic properties for validation of computational prediction of enthalpy and entropy of reduction. These thermodynamic quantities play a major role in designing materials with reduced temperatures of reduction but sufficient gas-splitting rates. Finding good validation between experimental and computational data for enthalpies of reduction, we turn to promising ABO3 materials modified by A and B site substitutions, opening an enormous combinatorial space of materials. We use our high-throughput approach to “tune in” the desired solar thermochemical (STC) properties for STC. This vast composition space can only be reasonably explored using the high-throughput approaches, both computational and experimental, of this proposal. Several promising novel oxide materials have been predicted, synthesized, and verified using our materials design approach.

08 HYDROGEN↗

NASA NTRS1989

Theoretical and experimental study of flow-control devices for inlets of indraft wind tunnels

The design of closed circuit wind tunnels has historically been performed using rule of thumb which have evolved over the years into a body of useful guidelines. The development of indraft wind tunnels, however, has not been as well documented. The design of indraft wind tunnels is therefore generally performed using a more intuitive approach, often resulting in a facility with disappointing flow quality. The primary problem is a lack of understanding of the flow in the inlet as it passes through the required antiturbulence treatment. For wind tunnels which employ large contraction ratio inlets, this lack of understanding is not serious since the relatively low velocity of the flow through the inlet treatment reduces the sensitivity to improper inlet design. When designing a small contraction ratio inlet, much more careful design is needed in order to reduce the flow distortions generated by the inlet treatment. As part of the National Full Scale Aerodynamics Complex Modification Project, 2-D computational methods were developed which account for the effect of both inlet screens and guide vanes on the test section velocity distribution. Comparisons with experimental data are presented which indicate that the methods accurately compute the flow distortions generated by a screen in a nonuniform velocity field. The use of inlet guide vanes to eliminate the screen induced distortion is also demonstrated both computationally and experimentally. Extensions of the results to 3-D is demonstrated and a successful wind tunnel design is presented.

Ross, James C.↗

DOE OSTI2021

Low rotational barriers for the most dynamically active methyl groups in the proposed antiviral drugs for treatment of SARS-CoV-2, apilimod and tetrandrine

A recent screening study highlighted a molecular compound, apilimod, for its efficacy against the SARS-CoV-2 virus, while another compound, tetrandrine, demonstrated a remarkable synergy with the benchmark antiviral drug, remdesivir. In this work, we find that because of significantly reduced potential energy barriers, which also give rise to pronounced quantum effects, the rotational dynamics of the most dynamically active methyl groups in apilimod and tetrandrine are much faster than those in remdesivir. Because dynamics of methyl groups are essential for biochemical activity, screening studies based on the computed potential energy profiles may help identify promising candidates within a given class of drugs.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Science-Based Acceleration of the Full Value Stream for Metal Additive Manufacturing: Expedited Powder Development and Additive Manufacturing Deployment in the Areas of Ni-Base Superalloy and Custom Alloy Powders for AM (Final Report)

The overall Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing (AM): Expedited Powder Development and Additive Manufacturing Deployment (“X-P4AM”) project objective is to drastically reduce the time-to-market barriers for new additive alloys of interest in automotive and aerospace applications, through computational alloy design with rapid screening and down- selection via synthesis of candidate alloys with rapid solidification. The project will also refine the technology in high pressure gas atomization to improve the production of commercial quantities of selected powders with high powder yields and enhanced powder quality. Production of modified nickel-based superalloys and a Ni-containing alloy based on a high entropy composition, enhanced powder production methods, and optimized AM build parameterization provided critical steps in widespread adoption of AM technology for aerospace applications, in this case. The individual backgrounds and capabilities of the Parties are ideally suited to the successful execution of this work. The included work enhanced the Contractors’ AM capabilities, a core competency of the Contractors, and develop a close working relationship with the Participant in the area of nickel-based powder superalloys and custom alloys and their end use.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing: Expedited Powder Development in the Area of Aluminum Powder Alloys and their End Use (Final Report)

The overall Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing (AM): Expedited Powder Development (“X-P4AM”) project objective is to drastically reduce the time-to-market barriers for new additive alloys of interest in automotive and aerospace applications, through computational alloy design with rapid screening and down- selection via synthesis of candidate alloys with rapid solidification. The project will also refine the technology in high pressure gas atomization to improve the production of commercial quantities of selected powders with high powder yields and enhanced powder quality. A new aluminum (Al) alloy based on high entropy composition, enhanced powder production, and optimized AM build parameterization provided a critical step in widespread adoption of AM technology for automotive applications, in this case. The individual backgrounds and capabilities of the Parties are ideally suited to the successful execution of this work. The included work enhanced the Contractors’ AM capabilities, a core competency of the Contractors, and develop a close working relationship with the Participant in the area of aluminum powder alloys and their end use.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing (AM): Expedited Powder Development and Additive Manufacturing Deployment in the Area of Aluminum Alloys for AM Powder Production (Final Report)

The overall Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing (AM): Expedited Powder Development and Additive Manufacturing Deployment (“X-P4AM”) project objective is to drastically reduce the time-to-market barriers for new additive alloys of interest in automotive and aerospace applications, through computational alloy design with rapid screening and down- selection via synthesis of candidate alloys with rapid solidification. The project will also refine the technology in high pressure gas atomization to improve the production of commercial quantities of selected powders with high powder yields and enhanced powder quality. A new aluminum (Al) alloy based on an Al-Ce-X composition, enhanced powder production, and optimized AM build parameterization provided a critical step in widespread adoption of AM technology for automotive applications, in this case. The individual background and capabilities of the Party are ideally suited to the successful execution of this work. The included work enhanced the Contractors’ AM capabilities, a core competency of the Contractors, and developed a close working relationship with the Participant in the area of aluminum powder alloys and their end use.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Science-Based Acceleration of the Full Value Stream for Metal Additive Manufacturing: Expedited Powder Development and Additive Manufacturing Deployment in the Areas of Ni-Base Superalloy and Custom Alloy Powders for AM

The overall Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing (AM): Expedited Powder Development and Additive Manufacturing Deployment (“X-P4AM”) project objective is to drastically reduce the time-to-market barriers for new additive alloys of interest in automotive and aerospace applications, through computational alloy design with rapid screening and down- selection via synthesis of candidate alloys with rapid solidification. The project will also refine the technology in high pressure gas atomization to improve the production of commercial quantities of selected powders with high powder yields and enhanced powder quality. Production of modified nickel-based superalloys and a Ni-containing alloy based on a high entropy composition, enhanced powder production methods, and optimized AM build parameterization provided critical steps in widespread adoption of AM technology for aerospace applications, in this case. The individual backgrounds and capabilities of the Parties are ideally suited to the successful execution of this work. The included work enhanced the Contractors’ AM capabilities, a core competency of the Contractors, and develop a close working relationship with the Participant in the areas of nickel-based powder superalloys and custom alloys and their end use.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Science-Based Acceleration of the Full Value Stream for Metal Additive Manufacturing: Expedited Powder Development and Additive Manufacturing Deployment in the Areas of Ni-Base Superalloy and Custom Alloy Powders for AM

The overall Science-based Acceleration of the Full Value Stream for Metal Additive Manufacturing (AM): Expedited Powder Development and Additive Manufacturing Deployment (“X-P4AM”) project objective is to drastically reduce the time-to-market barriers for new additive alloys of interest in automotive and aerospace applications, through computational alloy design with rapid screening and down- selection via synthesis of candidate alloys with rapid solidification. The project will also refine the technology in high pressure gas atomization to improve the production of commercial quantities of selected powders with high powder yields and enhanced powder quality. Production of modified nickel-based superalloys and a Ni-containing alloy based on a high entropy composition, enhanced powder production methods, and optimized AM build parameterization provided critical steps in widespread adoption of AM technology for aerospace applications, in this case. The individual backgrounds and capabilities of the Parties are ideally suited to the successful execution of this work. The included work enhanced the Contractors’ AM capabilities, a core competency of the Contractors, and develop a close working relationship with the Participant in the areas of nickel-based powder superalloys and custom alloys and their end use.

36 MATERIALS SCIENCE↗