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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

A method to acquire CT organ dose map using OSL dosimeters and ATOM anthropomorphic phantoms

Purpose: To present the design and procedure of an experimental method for acquiring densely sampled organ dose map for CT applications, based on optically stimulated luminescence (OSL) dosimeters “nanoDots” and standard ATOM anthropomorphic phantoms; and to provide the results of applying the method—a dose data set with good statistics for the comparison with Monte Carlo simulation result in the future.Methods: A standard ATOM phantom has densely located holes (in 3 × 3 cm or 1.5 × 1.5 cm grids), which are too small (5 mm in diameter) to host many types of dosimeters, including the nanoDots. The authors modified the conventional way in which nanoDots are used, by removing the OSL disks from the holders before inserting them inside a standard ATOM phantom for dose measurements. The authors solved three technical difficulties introduced by this modification: (1) energy dependent dose calibration for raw OSL readings; (2) influence of the brief background exposure of OSL disks to dimmed room light; (3) correct pairing between the dose readings and measurement locations. The authors acquired 100 dose measurements at various positions in the phantom, which was scanned using a clinical chest protocol with both angular and z-axis tube current modulations.Results: Dose calibration was performed according to the beam qualities inside the phantom as determined from an established Monte Carlo model of the scanner. The influence of the brief exposure to dimmed room light was evaluated and deemed negligible. Pairing between the OSL readings and measurement locations was ensured by the experimental design. The organ doses measured for a routine adult chest scan protocol ranged from 9.4 to 18.8 mGy, depending on the composition, location, and surrounding anatomy of the organs. The dose distribution across different slices of the phantom strongly depended on the z-axis mA modulation. In the same slice, doses to the soft tissues other than the spinal cord demonstrated relatively small variations, with the maximum COV around 11.4%. This might be attributed to the angular mA modulation, the placement of the dosimeters, the chest cavity of the scanned region, and the size of the phantom. Doses to the spinal cord were consistently lower than those to other soft tissues.Conclusions: The method is suited for acquiring densely sampled organ dose maps, and can be used for studying dose distributions relevant to subject size, organ location, and clinical CT protocols.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2012

Deep Insight into the Ganoderma lucidum by Comprehensive Analysis of Its Transcriptome

Ganoderma lucidum is a basidiomycete white rot fungus and is of medicinal importance in China, Japan and other countries in the Asiatic region. To date, much research has been performed in identifying the medicinal ingredients in Ganoderma lucidum. Despite its important therapeutic effects in disease, little is known about Ganoderma lucidum at the genomic level. In order to gain a molecular understanding of this fungus, we utilized Illumina high-throughput technology to sequence and analyze the transcriptome of Ganoderma lucidum. We obtained 6,439,690 and 6,416,670 high-quality reads from the mycelium and fruiting body of Ganoderma lucidum, and these were assembled to form 18,892 and 27,408 unigenes, respectively. A similarity search was performed against the NCBI non-redundant nucleotide database and a customized database composed of five fungal genomes. 11,098 and 8, 775 unigenes were matched to the NCBI non-redundant nucleotide database and our customized database, respectively. All unigenes were subjected to annotation by Gene Ontology, Eukaryotic Orthologous Group terms and Kyoto Encyclopedia of Genes and Genomes. Differentially expressed genes from the Ganoderma lucidum mycelium and fruiting body stage were analyzed, resulting in the identification of 13 unigenes which are involved in the terpenoid backbone biosynthesis pathway. Quantitative real-time PCR was used to confirm the expression levels of these unigenes. Ganoderma lucidum was also studied for wood degrading activity and a total of 22 putative FOLymes (fungal oxidative lignin enzymes) and 120 CAZymes (carbohydrate-active enzymes) were predicted from our Ganoderma lucidum transcriptome. Our study provides comprehensive gene expression information on Ganoderma lucidum at the transcriptional level, which will form the foundation for functional genomics studies in this fungus. The use of Illumina sequencing technology has made de novo transcriptome assembly and gene expression analysis possible in species that lack full genome information.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Weighted Watson-Crick automata

There are tremendous works in biotechnology especially in area of DNA molecules. The computer society is attempting to develop smaller computing devices through computational models which are based on the operations performed on the DNA molecules. A Watson-Crick automaton, a theoretical model for DNA based computation, has two reading heads, and works on double-stranded sequences of the input related by a complementarity relation similar with the Watson-Crick complementarity of DNA nucleotides. Over the time, several variants of Watson-Crick automata have been introduced and investigated. However, they cannot be used as suitable DNA based computational models for molecular stochastic processes and fuzzy processes that are related to important practical problems such as molecular parsing, gene disease detection, and food authentication. In this paper we define new variants of Watson-Crick automata, called weighted Watson-Crick automata, developing theoretical models for molecular stochastic and fuzzy processes. We define weighted Watson-Crick automata adapting weight restriction mechanisms associated with formal grammars and automata. We also study the generative capacities of weighted Watson-Crick automata, including probabilistic and fuzzy variants. We show that weighted variants of Watson-Crick automata increase their generative power.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Accelerating Scientific Workflows on HPC Platforms with In Situ Processing

Scientific workflows drive most modern large-scale science breakthroughs by allowing scientists to define their computations as a set of jobs executed in a given order based on their data dependencies. Workflow management systems (WMSs) have become key to automating scientific workflows-executing computational jobs and orchestrating data transfers between those jobs running on complex high-performance computing (HPC) platforms. Traditionally, WMSs use files to communicate between jobs: a job writes out files that are read by other jobs. However, HPC machines face a growing gap between their storage and compute capabilities. To address that concern, the scientific community has adopted a new approach called in situ, which bypasses costly parallel filesystem I/O operations with faster in-memory or in-network communications. When using in situ approaches, communication and computations can be interleaved. In this work, we leverage the Decaf in situ dataflow framework to accelerate task-based scientific workflows managed by the Pegasus WMS, by replacing file communications with faster MPI messaging. We propose a new execution engine that uses Decaf to manage communications within a sub-workflow (i.e., set of jobs) to optimize inter-job communications. We consider two workflows in this study: (i) a synthetic workflow that benchmarks and compares file- and MPI-based communication; and (ii) a realistic bioinformatics workflow that computes mu-tational overlaps in the human genome. Experiments show that in situ communication can improve the bioinformatics workflow execution time by 22% to 30% compared with file communication. Our results motivate further opportunities and challenges for bridging traditional WMSs with in situ frameworks.

Decaf↗
DOE OSTI2021

A Comparison of Emerging Nonfluoropolymer-Based Coextruded PV Backsheets to Industry-Benchmark Technologies

As the photovoltaic (PV) industry is rapidly expanding around the world, there has been an increasing interest in extending the lifespan of PV modules. Concern has also emerged regarding the recyclability of modules and their component materials, including fluoropolymer-based backsheets. Laminated polyethylene-terephthalate (PET) core backsheets have traditionally been used in the PV industry, but new, coextruded polyolefin (PO) backsheets show promise as an improved alternative. In this work, minimodule and coupon samples of seven different backsheets (made of layers including contemporary PET and fluoropolymers, novel PO, and polyamide materials) were run through hygrometric- or UV photolytic-accelerated aging to identify and better understand each material's degradation modes and the backsheets' field reliability. In addition to the artificial aging, the natural weathering methods used in this article are described. The comprehensive set of chemical, mechanical, and structural characterizations at intermittent read points in this article is presented, including: visual appearance and color; gloss; mechanical tensile testing; I-V performance; electroluminescence (EL) imaging; dielectric breakdown; Fourier-transform infrared-chemical structure; X-ray-polymer structure; and differential scanning calorimetry-crystalline content. After 4000 h of aging, a strong correlation occurs between initial physical characteristics (mechanical tensile test) and operating performance (EL and I-V characteristics).

14 SOLAR ENERGY↗
DOE OSTI2025

Bacterial response to the 2021 Orange County, California, oil spill was episodic but subtle relative to natural fluctuations

ABSTRACT An oil spill began in October 2021 off the coast of Orange County, California, releasing 24,696 gallons of crude oil into coastal environments. Although oil spills, such as this one, are recurrent accidents along the California coast, no prior studies have been performed to examine the severity of the local bacterial response. A coastal 10-year time series of short-read metagenomes located within the impacted area allowed us to quantify the magnitude and duration of the disturbance relative to natural fluctuations. We found that the largest change in bacterial beta-diversity occurred at the end of October. The change in taxonomic beta-diversity corresponded with an increase in the sulfur-oxidizing clade Candidatus Thioglobus, an increase in the total relative abundance of potential hydrocarbon-degrading bacteria, and an anomalous decline in the picocyanobacteria Synechococcus . Similarly, changes in function were related to anomalous declines in photosynthetic pathways and anomalous increases in sulfur metabolism pathways as well as aromatic degradation pathways. There was a lagged response in taxonomy and function to peaks in total PAHs. One week after peaks in total PAH concentrations, the largest shifts in taxonomy were observed, and 1 week after the taxonomy shifts were observed, unique functional changes were seen. This response pattern was observed twice during our sampling period, corresponding with the combined effect of resuspended PAHs and increased nutrient concentrations due to physical transport events. Thus, the impact of the spill on bacterial communities was temporally extended and demonstrates the need for continued monitoring for longer than 3 months after initial oil exposure. IMPORTANCE Oil spills are common occurrences in waterways, releasing contaminants into the aquatic environment that persist for long periods of time. Bacterial communities are rapid responders to environmental disturbances, such as oil spills. Within bacterial communities, some members will be susceptible to the disturbance caused by crude oil components and will decline in abundance, whereas others will be opportunistic and will be able to use crude oil components for their metabolism. In many cases, when an oil spill occurs, it is difficult to assess the oil spill’s impact because no samples were collected prior to the accident. Here, we examined the bacterial response to the 2021 Orange County oil spill using a 10-year time series that lies within the impacted area. The results presented here are significant because (i) susceptible and opportunistic taxa to oil spills within the coastal California environment are identified and (ii) the magnitude and duration of the in situ bacterial response is quantified for the first time.

Brock, Melissa L. (ORCID:0000000340329241)↗
DOE OSTI2012

AGR-1 Thermocouple Data Analysis

This report documents an effort to analyze measured and simulated data obtained in the Advanced Gas Reactor (AGR) fuel irradiation test program conducted in the INL's Advanced Test Reactor (ATR) to support the Next Generation Nuclear Plant (NGNP) R&D program. The work follows up on a previous study (Pham and Einerson, 2010), in which statistical analysis methods were applied for AGR-1 thermocouple data qualification. The present work exercises the idea that, while recognizing uncertainties inherent in physics and thermal simulations of the AGR-1 test, results of the numerical simulations can be used in combination with the statistical analysis methods to further improve qualification of measured data. Additionally, the combined analysis of measured and simulation data can generate insights about simulation model uncertainty that can be useful for model improvement. This report also describes an experimental control procedure to maintain fuel target temperature in the future AGR tests using regression relationships that include simulation results. The report is organized into four chapters. Chapter 1 introduces the AGR Fuel Development and Qualification program, AGR-1 test configuration and test procedure, overview of AGR-1 measured data, and overview of physics and thermal simulation, including modeling assumptions and uncertainties. A brief summary of statistical analysis methods developed in (Pham and Einerson 2010) for AGR-1 measured data qualification within NGNP Data Management and Analysis System (NDMAS) is also included for completeness. Chapters 2-3 describe and discuss cases, in which the combined use of experimental and simulation data is realized. A set of issues associated with measurement and modeling uncertainties resulted from the combined analysis are identified. This includes demonstration that such a combined analysis led to important insights for reducing uncertainty in presentation of AGR-1 measured data (Chapter 2) and interpretation of simulation results (Chapter 3). The statistics-based simulation-aided experimental control procedure described for the future AGR tests is developed and demonstrated in Chapter 4. The procedure for controlling the target fuel temperature (capsule peak or average) is based on regression functions of thermocouple readings and other relevant parameters and accounting for possible changes in both physical and thermal conditions and in instrument performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Qualification for PowerInsight accuracy of power measurements

Accuracy of component based power measuring devices forms a necessary basis for research in the area of power-efficient and power-aware computing. The accuracy of these devices must be quantified within a reasonable tolerance. This study focuses on PowerInsight, an out- of-band embedded measuring device which takes readings of power rails on compute nodes within a HPC system in realtime. We quantify how well the device performs in comparison to a digital oscilloscope as well as PowerMon2. We show that the accuracy is within a 6% deviation on measurements under reasonable load.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

BACKFLIP: A Comparison of Market-Benchmark Backsheet Technologies to Novel Non-Fluoro-Based Coextruded Materials and Their Correlation and Impact on PV Module Degradation Rates: Final Results of the Study at 4000 Hours or 2 Years

As the photovoltaic (PV) industry is rapidly expanding around the world, there has been an increasing interest in extending the lifespan of PV modules. Concern has also emerged regarding the recyclability of modules and their component materials, including fluoropolymer-based backsheets. Laminated polyethylene-terephthalate (PET) core backsheets have traditionally been used in the PV industry, but new, co-extruded polyolefin (PO) backsheets show promise as an improved alternative. Mini-module and coupon samples of seven different backsheets (made of layers including contemporary PET and fluoropolymers, novel PO, and polyamide (PA) materials) were run through hygrometric- or UV photolytic-accelerated aging to identify and better understand each material's degradation modes and the backsheets' field reliability. In addition to the artificial aging, the natural weathering methods used in this study are described. The comprehensive set of chemical, mechanical, and structural characterizations at intermittent read points in this study is presented, including: visual appearance and color; gloss; mechanical tensile testing; I-V performance; electroluminescence (EL) imaging; dielectric breakdown; FTIR-chemical structure; X-ray-polymer structure (WAXS); and DSC-crystalline content. After 4000 h of accelerated aging or 2y of outdoor aging, a strong correlation occurs between initial physical characteristics (mechanical tensile test) and operating performance (EL and I-V characteristics).

14 SOLAR ENERGY↗
DOE OSTI2016

Predicting individual action switching in covert and continuous interactive tasks using the fluid events model

The Fluid Events Model is aimed at predicting changes in the actions people take on a moment-by-moment basis. In contrast with other research on action selection, this work does not investigate why some course of action was selected, but rather the likelihood of discontinuing the current course of action and selecting another in the near future. This is done using both task-based and experience-based factors. Prior work evaluated this model in the context of trial-by-trial, independent, interactive events, such as choosing how to copy a figure of a line drawing. In this paper, we extend this model to more covert event experiences, such as reading narratives, as well as to continuous interactive events, such as playing a video game. To this end, the model was applied to existing data sets of reading time and event segmentation for written and picture stories. It was also applied to existing data sets of performance in a strategy board game, an aerial combat game, and a first person shooter game in which a participant’s current state was dependent on prior events. The results revealed that the model predicted behavior changes well, taking into account both the theoretically defined structure of the described events, as well as a person’s prior experience. Hence, theories of event cognition can benefit from efforts that take into account not only how events in the world are structured, but also how people experience those events.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

Launch-Window Program

Parameterized Investigation of Launch Opportunities and Trajectories (PILOT) program developed to perform mission simulation computations that yield data for use in delimiting optimum launch windows. CoPILOT utility program used to read and format PILOT-generated data file.

Erickson, J. A.↗
NASA NTRSDate not supplied

Toward Large Field-of-view X-ray Spectrometers with Magnetic Microcalorimeters

A future X-ray telescope mission like Lynx, a X-ray flagship mission concept, requires a large field of view, high energy resolution, and high spatial resolution. The Magnetic Microcalorimeter (MMC) detectors we are developing for such a mission feature a 5-arcminute field of view, approximately 100,000 pixels, each spanning 0.5–1 arcsecond. These detectors require the readout of 8,000 sensors. Three different array types have been designed to meet scientific goals, two of which utilize thermal multiplexing to reduce the number of readout channels in a scheme called “Hydra.” We are currently fabricating detectors on a recently completed buried wiring wafer with connections to every sensor. The sensors are read out using a microwave multiplexer (μMUX) with flux ramp modulation. A single μMUX can read out approximately 1,000 sensors with only two feed lines. We will report on the test of the first two-dimensional μMUX chip, consisting of 78 resonators. μMUX chips that pass screening will be directly bonded to MMC array chips using indium bump bonding. In parallel, we have tested a kinetic inductance traveling wave parametric amplifier (KI-TWPA) to amplify signals at low temperatures. The KI-TWPA exhibits extremely low internal noise, approaching the standard quantum limit. Since the energy resolution of an MMC is primarily limited by the readout system, the KI-TWPA is an ideal amplifier for MMCs with μMUX readout. We recently measured the readout noise of a μMUX with a KI-TWPA, demonstrating its capability for reading out MMC arrays. We present the design and fabrication of the latest MMC detectors, along with its readout performance.

Magntic Microcalorimeters↗
DOE OSTI2021

BACKFLIP: A Comparison of Emerging Non-Fluoropolymer-Based, Co-Extruded PV Backsheets to Industry-Benchmark Technologies

As the photovoltaic (PV) industry is rapidly expanding around the world, there has been an increasing interest in extending the lifespan of PV modules. Concern has also emerged regarding the recyclability of modules and their component materials, including fluoropolymer-based backsheets. Laminated polyethylene-terephthalate (PET) core backsheets have traditionally been used in the PV industry, but new, co-extruded polyolefin (PO) backsheets show promise as an improved alternative. Mini-module and coupon samples of seven different backsheets (made of layers including contemporary PET and fluoropolymers, novel PO, and polyamide (PA) materials) were run through hygrometric- or UV photolytic-accelerated aging to identify and better understand each material’s degradation modes and the backsheets’ field reliability. In addition to the artificial aging, the natural weathering methods used in this study are described. The comprehensive set of chemical, mechanical, and structural characterizations at intermittent read points in this study is presented, including: visual appearance and color; gloss; mechanical tensile testing; I-V performance; electroluminescence (EL) imaging; dielectric breakdown; FTIR-chemical structure; X-ray-polymer structure (WAXS); and DSC-crystalline content. After 4000 h of aging, a strong correlation occurs between initial physical characteristics (mechanical tensile test) and operating performance (EL and I-V characteristics).

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2022

BACKFLIP: A Comparison of Emerging Non-Fluoropolymer-Based, Co-Extruded PV Backsheets to Industry-Benchmark Technologies

As the photovoltaic (PV) industry is rapidly expanding around the world, there has been an increasing interest in extending the lifespan of PV modules. Concern has also emerged regarding the recyclability of modules and their component materials, including fluoropolymer-based backsheets. Laminated polyethylene-terephthalate (PET) core backsheets have traditionally been used in the PV industry, but new, co-extruded polyolefin (PO) backsheets show promise as an improved alternative. Mini-module and coupon samples of seven different backsheets (made of layers including contemporary PET and fluoropolymers, novel PO, and polyamide (PA) materials) were run through hygrometric- or UV photolytic-accelerated aging to identify and better understand each material's degradation modes and the backsheets' field reliability. In addition to the artificial aging, the natural weathering methods used in this study are described. The comprehensive set of chemical, mechanical, and structural characterizations at intermittent read points in this study is presented, including: visual appearance and color; gloss; mechanical tensile testing; I-V performance; electroluminescence (EL) imaging; dielectric breakdown; FTIR-chemical structure; X-ray-polymer structure (WAXS); and DSC-crystalline content. After 4000 h of aging, a strong correlation occurs between initial physical characteristics (mechanical tensile test) and operating performance (EL and I-V characteristics). This presentation focuses on gloss, FTIR, and breakdown voltage measurements. Results for MiMo power, grayness from EL imaging, optical micrscopy, and specimen morphology (on extraction when cut from MiMos) is also presented.

backsheet↗
NASA NTRS1995

The NAS Computational Aerosciences Archive

In order to further the state-of-the-art in computational aerosciences (CAS) technology, researchers must be able to gather and understand existing work in the field. One aspect of this information gathering is studying published work available in scientific journals and conference proceedings. However, current scientific publications are very limited in the type and amount of information that they can disseminate. Information is typically restricted to text, a few images, and a bibliography list. Additional information that might be useful to the researcher, such as additional visual results, referenced papers, and datasets, are not available. New forms of electronic publication, such as the World Wide Web (WWW), limit publication size only by available disk space and data transmission bandwidth, both of which are improving rapidly. The Numerical Aerodynamic Simulation (NAS) Systems Division at NASA Ames Research Center is in the process of creating an archive of CAS information on the WWW. This archive will be based on the large amount of information produced by researchers associated with the NAS facility. The archive will contain technical summaries and reports of research performed on NAS supercomputers, visual results (images, animations, visualization system scripts), datasets, and any other supporting meta-information. This information will be available via the WWW through the NAS homepage, located at http://www.nas.nasa.gov/, fully indexed for searching. The main components of the archive are technical summaries and reports, visual results, and datasets. Technical summaries are gathered every year by researchers who have been allotted resources on NAS supercomputers. These summaries, together with supporting visual results and references, are browsable by interested researchers. Referenced papers made available by researchers can be accessed through hypertext links. Technical reports are in-depth accounts of tools and applications research projects performed by NAS staff members and collaborators. Visual results, which may be available in the form of images, animations, and/or visualization scripts, are generated by researchers with respect to a certain research project, depicting dataset features that were determined important by the investigating researcher. For example, script files for visualization systems (e.g. FAST, PLOT3D, AVS) are provided to create visualizations on the user's local workstation to elucidate the key points of the numerical study. Users can then interact with the data starting where the investigator left off. Datasets are intended to give researchers an opportunity to understand previous work, 'mine' solutions for new information (for example, have you ever read a paper thinking "I wonder what the helicity density looks like?"), compare new techniques with older results, collaborate with remote colleagues, and perform validation. Supporting meta-information associated with the research projects is also important to provide additional context for research projects. This may include information such as the software used in the simulation (e.g. grid generators, flow solvers, visualization). In addition to serving the CAS research community, the information archive will also be helpful to students, visualization system developers and researchers, and management. Students (of any age) can use the data to study fluid dynamics, compare results from different flow solvers, learn about meshing techniques, etc., leading to better informed individuals. For these users it is particularly important that visualization be integrated into dataset archives. Visualization researchers can use dataset archives to test algorithms and techniques, leading to better visualization systems, Management can use the data to figure what is really going on behind the viewgraphs. All users will benefit from fast, easy, and convenient access to CFD datasets. The CAS information archive hopes to serve as a useful resource to those interested in computational sciences. At present, only information that may be distributed internationally is made available via the archive. Studies are underway to determine security requirements and solutions to make additional information available. By providing access to the archive via the WWW, the process of information gathering can be more productive and fruitful due to ease of access and ability to manage many different types of information. As the archive grows, additional resources from outside NAS will be added, providing a dynamic source of research results.

Miceli, Kristina D.↗
DOE OSTI2017

ArrayBridge: Interweaving declarative array processing with high-performance computing

Scientists are increasingly turning to datacenter-scale computers to produce and analyze massive arrays. Despite decades of database research that extols the virtues of declarative query processing, scientists still write, debug and parallelize imperative HPC kernels even for the most mundane queries. This impedance mismatch has been partly attributed to the cumbersome data loading process; in response, the database community has proposed in situ mechanisms to access data in scientific file formats. Scientists, however, desire more than a passive access method that reads arrays from files. This paper describes ArrayBridge, a bi-directional array view mechanism for scientific file formats, that aims to make declarative array manipulations interoperable with imperative file-centric analyses. Our prototype implementation of ArrayBridge uses HDF5 as the underlying array storage library and seamlessly integrates into the SciDB open-source array database system. In addition to fast querying over external array objects, ArrayBridge produces arrays in the HDF5 file format just as easily as it can read from it. ArrayBridge also supports time travel queries from imperative kernels through the unmodified HDF5 API, and automatically deduplicates between array versions for space efficiency. Our extensive performance evaluation in NERSC, a large-scale scientific computing facility, shows that ArrayBridge exhibits statistically indistinguishable performance and I/O scalability to the native SciDB storage engine.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2003

Developing a MATLAB(registered)-Based Tool for Visualization and Transformation

An important step in the structural design and development of spacecraft is the experimental identification of a structure s modal characteristics, such as its natural frequencies and modes of vibration. These characteristics are vital to developing a representative model of any given structure or analyzing the range of input frequencies that can be handled by a particular structure. When setting up such a representative model of a structure, careful measurements using precision equipment (such as accelerometers and instrumented hammers) must be made on many individual points of the structure in question. The coordinate location of each data point is used to construct a wireframe geometric model of the structure. Response measurements obtained from the accelerometers is used to generate the modal shapes of the particular structure. Graphically, this is displayed as a combination of the ways a structure will ideally respond to a specified force input. Two types of models of the tested structure are often used in modal analysis: an analytic model showing expected behavior of the structure, and an experimental model showing measured results due to observed phenomena. To evaluate the results from the experimental model, a comparison of analytic and experimental results must be made between the two models. However, comparisons between these two models become difficult when the two coordinate orientations differ in a manner such that results are displayed in an unclear fashion. Such a problem proposes the need for a tool that not only communicates a graphical image of a structure s wireframe geometry based on various measurement locations (called nodes), but also allows for a type of transformation of the image s coordinate geometry so that a model s coordinate orientation is made to match the orientation of another model. Such a tool should also be designed so that it is able to construct coordinate geometry based on many different listings of node locations and is able to transform the wireframe coordinate orientation to match almost any possible orientation (i.e. it should not be a problem specific application) if it is to be of much value in modal analysis. Also, since universal files are used to store modal parameters and wireframe geometry, the tool must be able to read and extract information from universal files and use these files to exchange model data.The purpose of this project is to develop such a tool as a computer graphical user interface (GUI) capable of performing the following tasks: 1) Browsing for a particular universal file within the computer directory and displaying the name of this file to the screen; 2) Plotting each of the nodes within the universal file in a useful, descriptive, and easily understood figure; 3) Reading the node numbers from the selected file and listing these node numbers to the user for selection in an easily accessible format; 4) Allowing for user selection of a new model orientation defined by three selected nodes; and 5) Allowing the user to specify a directory to which the transformed model s node locations will be saved, and saving the transformed node locations to the specified file.

Anderton, Blake J.↗
DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗