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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Energy transfer by radiation in non-grey atomic gases in isothermal and non-isothermal slabs

A multiband model for the absorption coefficient of atomic hydrogen-helium plasmas is constructed which includes continuum and line contributions. Emission from 28 stronger lines of 106 that have been screened is considered, of which 21 are from hydrogen and 7 belong to helium, with reabsorption due to line-line, line-continuum overlap accurately accounted for. The model is utilized in the computation of intensities and fluxes from shock-heated slabs of 85% H2-15% He mixtures for slab thicknesses from 1 to 30 cm, temperature from 10,000 to 20,000 K, and for different densities. In conjunction with the multiband model, simple numerical schemes have been devised which provide a quick and comprehensive way of computing radiative energy transfer in nonisothermal and nongrey gases.

Poon, P. T. Y.↗
NASA NTRS1990

A probe for real-time images of particle beams and their analyses in a merged-beams apparatus

A real-time charged particle beam probe was developed, which can be used both as a beam diagnostic (beam tuning) and to quantitatively determine the three-dimensional density distribution of a beam. The probe consists of a microchannel plate, an aluminized phosphor screen deposited on a fiber-optic faceplate, a flexible fiber-optic bundle, and a charge injection device (CID) in tandem. Digital or analog video output of the CID is fed into a computer or oscilloscope, respectively, for analysis or observation. The probe can be moved continuously along the beams' paths to obtain 'pictures' of the beam at any desired interval, thus giving three-dimensional form factors. The beams, singly or simultaneously, may be observed on the monitor facilitating the task of beam adjustment for optimum overlap. The digital output is used for quantitative computation of the beam overlaps. The device is linear with beam intensity, but the performance degrades with time due to beam damage of the microchannel plate.

Forand, J. L.↗
NASA NTRS2010

Nondestructive Crack Detection in a Fuel System Component

The paper discusses development of various NDE techniques to detect cracks in A40 steel poppets used in a valve of the fuel system of the Space Shuttle Orbiter. The valve assembly experiences a severe high cycle fatigue environment during its operation. Cracks were discovered at the radius of the poppet flange. Experience shows that very small cracks or material anomalies do not cause failure in a single operation event. While the design is being modified to eliminate the issue, NDE has been used to screen the poppets for cracks before every use. Several surface flaw detection techniques were considered and a few NDE techniques were developed to provide NDE screening for the flaw detection. The primary method used was the eddy current testing. In the eddy current technique, the X-Y channel test data from the eddy current instrument was recorded as computer files. A Matlab data review and plotting application was developed to analyze the data files. The Matlab application provides much higher resolution than the eddy current instrument that was used to acquire the data. Other techniques that were used included ultrasonic surface wave and magnetic particle testing. A probability of detection (POD) study was undertaken to determine the 90/95 size for the eddy current technique. This study used specimens with same geometry and material as the poppet. Fatigue cracks were grown in these specimens. Information on results of the NDE techniques and results of the POD study are provided.

Koshti, Ajay↗
DOE OSTI2024

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL National Security Test Range

This assessment uses screening level models to calculate potential environmental impacts from proposed tests at two locations at the Idaho National Laboratory (INL) National Security Test Range (NSTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K 2 O, LaBr 3 , KBr, Cu, Zr, F, Ga, Ga 2 O 3 , NaNO 2 , Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface soil impacts were calculated with the computer program Mixing-Cell Model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated based on the assumption that 12 tests are conducted annually using all 11 material types for 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer code input, output, executable files, batch files, scripts, and spreadsheet files, are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL Radiological Response Training Range

This assessment uses screening level models to calculate potential environmental impacts from proposed tests at the Idaho National Laboratory (INL) Radiological Response Training Range (RRTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K 2 O, LaBr 3 , KBr, Cu, Zr, F, Ga, Ga 2 O 3 , NaNO 2 , Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program Mixing-Cell Model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated based on the assumption that 12 tests are conducted annually using all 11 material types for a period of 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer code input, output, executable files, batch files, scripts, and spreadsheet files are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS).

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1976

Video display synthesizer

Dc command voltages from analog computer can be displayed as four dots and two crosshairs configured to provide illusion of depth via planar or stereo presentations in monochrome or color and if stereo, using dual monitors, single monitor with split screen, or single monitor with color separation.

Grant, C.↗
NASA NTRS1988

Subroutines For Image Processing

Image Processing Library computer program, IPLIB, is collection of subroutines facilitating use of COMTAL image-processing system driven by HP 1000 computer. Functions include addition or subtraction of two images with or without scaling, display of color or monochrome images, digitization of image from television camera, display of test pattern, manipulation of bits, and clearing of screen. Provides capability to read or write points, lines, and pixels from image; read or write at location of cursor; and read or write array of integers into COMTAL memory. Written in FORTRAN 77.

Faulcon, Nettie D.↗
NASA NTRS1992

Defining the background status of a debris cloud

When a satellite fragments, a debris cloud is produced which continues to orbit the earth in its place. The fragments do not remain in the same orbit as their parent, however, and the shape of this cloud begins to evolve. Over the course of several years, the cloud changes from an ellipsoid, to a pinched torus in the parent orbital plane, to a full torus in the equatorial plane, after which time it is considered to be part of the background environment. The elapsed time between breakup and background is called the time-to-background (TTB) and is calculated differently by different researchers. This report reviews existing methods employed by programs DEBRIS and SCREEN for determining the TTB, and offers two others for consideration for a community-wide standard. It is concluded that while each method has its merits, the debris community should agree on a specific computational definition for TTB that could be used as an industry-wide standard for comparing results.

Maclay, Timothy D.↗
NASA NTRS1990

Transition flight control room automation

The Workstation Prototype Laboratory is currently working on a number of projects which can have a direct impact on ground operations automation. These projects include: (1) The fuel cell monitoring system (FCMS), which will monitor and detect problems with the fuel cells on the shuttle. FCMS will use a combination of rules (forward/backward) and multithreaded procedures, which run concurrently with the rules, to implement the malfunction algorithms of the EGIL flight controllers. The combination of rule-based reasoning and procedural reasoning allows us to more easily map the malfunction algorithms into a real-time system implementation. (2) A graphical computation language (AGCOMPL) is an experimental prototype to determine the benefits and drawbacks of using a graphical language to design computations (algorithms) to work on shuttle or space station telemetry and trajectory data. (3) The design of a system will allow a model of an electrical system, including telemetry sensors, to be configured on the screen graphically using previously defined electrical icons. This electrical model would then be used to generate rules and procedures for detecting malfunctions in the electrical components of the model. (4) A generic message management (GMM) system is being designed for real-time applications as a message management system which sends advisory messages to a user. The primary purpose of GMM is to reduce the risk of overloading a user with information when multiple failures occur and to assist the developer in the devising an explanation facility. The emphasis of our work is to develop practical tools and techniques, including identification of appropriate software tools to support research, application, and tool building activities, while determining the feasibility of a given approach.

Welborn, Curtis Ray↗
NASA NTRS1990

Transition Flight Control Room Automation

The Workstation Prototype Laboratory is currently working on a number of projects which we feel can have a direct impact on ground operations automation. These projects include: The Fuel Cell Monitoring System (FCMS), which will monitor and detect problems with the fuel cells on the Shuttle. FCMS will use a combination of rules (forward/backward) and multi-threaded procedures which run concurrently with the rules, to implement the malfunction algorithms of the EGIL flight controllers. The combination of rule based reasoning and procedural reasoning allows us to more easily map the malfunction algorithms into a real-time system implementation. A graphical computation language (AGCOMPL). AGCOMPL is an experimental prototype to determine the benefits and drawbacks of using a graphical language to design computations (algorithms) to work on Shuttle or Space Station telemetry and trajectory data. The design of a system which will allow a model of an electrical system, including telemetry sensors, to be configured on the screen graphically using previously defined electrical icons. This electrical model would then be used to generate rules and procedures for detecting malfunctions in the electrical components of the model. A generic message management (GMM) system. GMM is being designed as a message management system for real-time applications which send advisory messages to a user. The primary purpose of GMM is to reduce the risk of overloading a user with information when multiple failures occurs and in assisting the developer in devising an explanation facility. The emphasis of our work is to develop practical tools and techniques, while determining the feasibility of a given approach, including identification of appropriate software tools to support research, application and tool building activities.

Welborn, Curtis Ray↗
NASA NTRS2012

Current-State Constrained Filter Bank for Wald Testing of Spacecraft Conjunctions

We propose a filter bank consisting of an ordinary current-state extended Kalman filter, and two similar but constrained filters: one is constrained by a null hypothesis that the miss distance between two conjuncting spacecraft is inside their combined hard body radius at the predicted time of closest approach, and one is constrained by an alternative complementary hypothesis. The unconstrained filter is the basis of an initial screening for close approaches of interest. Once the initial screening detects a possibly risky conjunction, the unconstrained filter also governs measurement editing for all three filters, and predicts the time of closest approach. The constrained filters operate only when conjunctions of interest occur. The computed likelihoods of the innovations of the two constrained filters form a ratio for a Wald sequential probability ratio test. The Wald test guides risk mitigation maneuver decisions based on explicit false alarm and missed detection criteria. Since only current-state Kalman filtering is required to compute the innovations for the likelihood ratio, the present approach does not require the mapping of probability density forward to the time of closest approach. Instead, the hard-body constraint manifold is mapped to the filter update time by applying a sigma-point transformation to a projection function. Although many projectors are available, we choose one based on Lambert-style differential correction of the current-state velocity. We have tested our method using a scenario based on the Magnetospheric Multi-Scale mission, scheduled for launch in late 2014. This mission involves formation flight in highly elliptical orbits of four spinning spacecraft equipped with antennas extending 120 meters tip-to-tip. Eccentricities range from 0.82 to 0.91, and close approaches generally occur in the vicinity of perigee, where rapid changes in geometry may occur. Testing the method using two 12,000-case Monte Carlo simulations, we found the method achieved a missed detection rate of 0.1%, and a false alarm rate of 2%.

Carpenter, J. Russell↗
DOE OSTI2026

Expanding the Domain of Applicability of Machine Learning Models with Limited Data for Drug Property Prediction

Accurate machine learning models for predicting small molecule interactions with biological targets are essential for therapeutic discovery, biothreat response, and computational drug design, but their performance is often limited for understudied targets with sparse experimental data. To address this challenge, we developed and evaluated methods to improve molecular property prediction under low-data conditions, using the NimA-related kinase (NEK) family as a proof-of-concept. This work focused on two complementary goals within the ATOM Modeling PipeLine (AMPL) and the Generative Molecular Design (GMD) loop: expanding model applicability through transfer learning, representation learning, feature scaling, sampling strategies, and active-learning-inspired compound selection; and enabling efficient virtual screening to prioritize compounds that balance predicted activity, design objectives, and synthetic accessibility.

organic↗
DOE OSTI2022

Sequence-defined Pareto frontier of a copolymer structure

The correlations between the sequence of monomers in a macromolecule and its three-dimensional (3D) structure is a grand challenge in polymer science. The properties and functions of macromolecules depend on their 3D shape that has appeared to be dictated by their monomer sequence. However, the progress towards understanding the sequence–structure-property correlations and their utilization in materials engineering are slow because it is almost impossible to characterize an astronomically large number of possible sequences of a copolymer using traditional experimental and simulation methods. To address this problem, here, we combine evolutionary computing and coarse-grained molecular dynamics (CGMD) simulation and study the sequence-structure correlations of a model AB-type copolymer in a solution and assess the impact of sequence on the packing density in its bulk phase. The CGMD-based evolutionary algorithm (EA) screens the sequence space of a single chain copolymer efficiently and identifies a wide range of single-molecule structures including extremal radii of gyration. The data are utilized to estimate the Pareto front of the structure-space of a binary copolymer as a function of its composition. The monomer packings in single-molecule solution phase and multimolecular bulk phase are found to be identical. Finally, this work highlights the opportunities of sequence-specific control of macromolecular structure for designing target materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Next-generation tunnel FETs: exploring material perspectives and areal tunneling configurations

The end of Dennard scaling, which facilitated proportional increases in computing power without added energy costs until the mid-2000s, has underscored the urgent need for innovative semiconductor devices that can enhance energy efficiency. Tunnel field-effect transistors (TFETs) have emerged as promising candidates to surpass the energy efficiency of conventional metal oxide semiconductor field-effect transistors (MOSFETs). Unlike MOSFETs, which rely on thermionic emission to overcome the source-channel potential barrier, TFETs operate through quantum tunneling, potentially enabling sub-60 mV dec −1 subthreshold swing (SS) for low-voltage operation. However, lateral TFETs have faced challenges in achieving adequate on-state current (I ON ) and a broad SS operation window, limiting their practical utility. This review article advocates for areal TFETs, which utilize face-to-face tunnel junctions that ideally offer step-function current turn-on characteristics and allow I ON to scale with device area rather than width. We highlight recent advancements in integrating 2D materials into tunneling structures, which could facilitate efficient band-to-band tunneling through atomically thin layers, while addressing challenges of gate field screening. We then discuss the nearer-term prospects of epitaxial areal TFETs comprising III–V compound semiconductors and group-IV semiconductors based on recent experimental progress. The review examines both quantum mechanical and semiclassical modeling approaches for TFETs, including techniques to reduce the computational complexity. The article delves into ongoing challenges in material synthesis, interface engineering, device fabrication, and integration pathways, concluding with recommendations for future research directions to overcome the fundamental power density limitations of conventional transistor technology.

2D materials↗
DOE OSTI2022

Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers

Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. In this study, we aim to develop a reliable methodology for a rational aptamer in silico et vitro design. The new approach combines multiple steps: (1) Molecular design, based on screening in a DNA aptamer library and directed mutagenesis to fit the protein tertiary structure; (2) 3D molecular modeling of the target; (3) Molecular docking of an aptamer with the protein; (4) Molecular dynamics (MD) simulations of the complexes; (5) Quantum-mechanical (QM) evaluation of the interactions between aptamer and target with further analysis; (6) Experimental verification at each cycle for structure and binding affinity by using small-angle X-ray scattering, cytometry, and fluorescence polarization. By using a new iterative design procedure, structure- and interaction-based drug design (SIBDD), a highly specific aptamer to the receptor-binding domain of the SARS-CoV-2 spike protein, was developed and validated. The SIBDD approach enhances speed of the high-affinity aptamers development from scratch, using a target protein structure. The method could be used to improve existing aptamers for stronger binding. This approach brings to an advanced level the development of novel affinity probes, functional nucleic acids. It offers a blueprint for the straightforward design of targeting molecules for new pathogen agents and emerging variants.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Structural Properties of [N1888][TFSI] Ionic Liquid: A Small Angle Neutron Scattering and Polarizable Molecular Dynamics Study

In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N 1888 ][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the shortand long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity (k ~ 0.44 Å –1 ), charge (k ~ 0.75 Å –1 ), and neighboring or adjacent (k ~ 1.46 Å –1 ) domains. Excellent agreement between simulation and experimental scattering structure factors validates various simulation analyses that provide detailed atomistic characterization of the different length scale correlations. The first solvation shell structure is illustrated by obtaining radial, angular, dihedral, and combined distribution functions, where two dominant spatial motifs, N + ···N – and N + ···O – , compete for optimal packing around the polar head of the [N 1888 ] + cation. Intermediate and long-range structures are governed by the balance between local electroneutrality and octyl chain networking, respectively. By computing the charge-correlation structure factor, S ZZ , and the spatial extent of the octyl chain network using graph theory, the bulk-phase structure of [N 1888 ][TFSI] is characterized in terms of electrostatic screening and apolar domain formation length scales.

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

Metagenomics harvested genus-specific single-stranded DNA-annealing proteins improve and expand recombineering in Pseudomonas species

The widespread Pseudomonas genus comprises a collection of related species with remarkable abilities to degrade plastics and polluted wastes and to produce a broad set of valuable compounds, ranging from bulk chemicals to pharmaceuticals. Pseudomonas possess characteristics of tolerance and stress resistance making them valuable hosts for industrial and environmental biotechnology. However, efficient and high-throughput genetic engineering tools have limited metabolic engineering efforts and applications. To improve their genome editing capabilities, we first employed a computational biology workflow to generate a genus-specific library of potential single-stranded DNA-annealing proteins (SSAPs). Assessment of the library was performed in different Pseudomonas using a high-throughput pooled recombinase screen followed by Oxford Nanopore NGS analysis. Among different active variants with variable levels of allelic replacement frequency (ARF), efficient SSAPs were found and characterized for mediating recombineering in the four tested species. New variants yielded higher ARFs than existing ones in Pseudomonas putida and Pseudomonas aeruginosa, and expanded the field of recombineering in Pseudomonas taiwanensisand Pseudomonas fluorescens. These findings will enhance the mutagenesis capabilities of these members of the Pseudomonas genus, increasing the possibilities for biotransformation and enhancing their potential for synthetic biology applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC

Using the local moment counter charge (LMCC) method to accurately represent the asymptotic electrostatic boundary conditions within density functional theory supercell calculations, we present a comprehensive analysis of the atomic structure and energy levels of point defects in cubic silicon carbide (3C-SiC). Finding that the classical long-range dielectric screening outside the supercell induced by a charged defect is a significant contributor to the total energy. we describe and validate a modified Jost screening model to evaluate this polarization energy. This leads to bulk-converged defect levels in finite size supercells. With the LMCC boundary conditions and a standard Perdew-Burke-Ernzerhof (PBE) exchange correlation functional, the computed defect level spectrum exhibits no band gap problem: the range of defect levels spans ~2.4 eV, an effective defect band gap that agrees with the experimental band gap. Comparing with previous literature, our LMCC-PBE defect results are in consistent agreement with the hybrid-exchange functional results of Oda et al. [J. Chem. Phys. 139, 124707 (2013)] rather than their PBE results. The difference with their PBE results is attributed to their use of a conventional jellium approximation rather than the more rigorous LMCC approach for handling charged supercell boundary conditions. The difference between standard dft and hybrid functional results for defect levels lies not in a band gap problem but rather in solving a boundary condition problem. The LMCC-PBE entirely mitigates the effect of the band gap problem on defect levels. The more computationally economical PBE enables a systematic exploration of 3C-SiC defects, where, most notably, we find that the silicon vacancy undergoes Jahn-Teller-induced distortions from the previously assumed T d symmetry, and that the divacancy, like the silicon vacancy, exhibits a site-shift bistability in p -type conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗