Search NASA⌕ Search

SEARCH · Search NASA

Results for “coded source”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

LOCOMOTIVES - Comprehensive Impact and Cost Assessment Framework of Carbon Lowering Approaches for the US Rail Freight System

The goal of this project is to develop a tool to aid railroads and other stakeholders assess and approach the decarbonization of freight rail operations by identifying new, viable low-carbon energy storage and conversion systems for future locomotive systems and how they should be deployed on the existing US freight rail network. In the first quarter, the project focused on collecting data, establishing a simulation workflow, and engaging industry through the creation of the Industry Advisory Board (IAB). In the second quarter, the project focused on selecting fuel pathways and powertrain technologies, setting performance targets, conducting a techno-economic analyses, and developing the simulation framework that would serve as the backbone of the future toolhead. The third quarter involved developing an industry-oriented interactive dashboard powered by a five-step sequential framework, as well as holding industry advisory board meetings as per the initial technology-to-market plan. In the remaining project quarters, the NUFRIEND dashboard were fine-tuned with the help of IAB member feedback and in-depth scenario analyses were conducted to support the techno-economic analysis of energy sources. Additionally, dashboard documentation, project insights, and open-source code on GitHub were prepared and released. Throughout the project, the team completed testing and analysis of all model components, integrated all initial test scenarios, and conducted stakeholder engagement. Lower-carbon drop-in fuels can be deployed as admixtures and are considered uniform across the network at a desired penetration rate, while hydrogen and battery-electric technology deployment poses a more complex problem as they require significant investments to be made in the siting of refueling/charging facilities and the replacement of locomotive fleets. Thus, strategies for locating and sizing refueling/charging facilities on a railroad’s network to meet their energy demands were developed to inform deployment decisions. To address this challenge, the Northwestern University Freight Rail Infrastructure & Energy Network Decarbonization (NUFRIEND) framework presents a five-step sequential framework to select O-D paths, locate facilities, reroute flows, size facilities, and evaluate the deployment for alternative energy sources that require locomotive powertrains to be converted and new refueling infrastructure to be deployed. The NUFRIEND Framework is an industry-oriented tool for simulating the deployment of new energy technologies across the US freight rail network. The framework provides a comprehensive network-level optimization and scenario simulation tool for decarbonizing the freight rail sector, addressing the uncertainties surrounding technological developments by supporting sensitivity analyses for different operational and technological parameters through a transparent and flexible input module. It offers practical alternatives to diesel locomotives and can be applied for any railroad considering the specific network structure and freight demand, outputting evaluation metrics for the associated emissions and costs relative to diesel operations. A number of relevant simulation scenarios were run and analyzed for key insights on the value of different alternative technologies for freight rail decarbonization. The project developments and findings have been presented at numerous conferences and events.

08 HYDROGEN↗
DOE OSTI2016

Towards a Scalable and Adaptive Application Support Platform for Large-Scale Distributed E-Sciences in High-Performance Network Environments

The advent of large-scale collaborative scientific applications has demonstrated the potential for broad scientific communities to pool globally distributed resources to produce unprecedented data acquisition, movement, and analysis. System resources including supercomputers, data repositories, computing facilities, network infrastructures, storage systems, and display devices have been increasingly deployed at national laboratories and academic institutes. These resources are typically shared by large communities of users over Internet or dedicated networks and hence exhibit an inherent dynamic nature in their availability, accessibility, capacity, and stability. Scientific applications using either experimental facilities or computation-based simulations with various physical, chemical, climatic, and biological models feature diverse scientific workflows as simple as linear pipelines or as complex as a directed acyclic graphs, which must be executed and supported over wide-area networks with massively distributed resources. Application users oftentimes need to manually configure their computing tasks over networks in an ad hoc manner, hence significantly limiting the productivity of scientists and constraining the utilization of resources. The success of these large-scale distributed applications requires a highly adaptive and massively scalable workflow platform that provides automated and optimized computing and networking services. This project is to design and develop a generic Scientific Workflow Automation and Management Platform (SWAMP), which contains a web-based user interface specially tailored for a target application, a set of user libraries, and several easy-to-use computing and networking toolkits for application scientists to conveniently assemble, execute, monitor, and control complex computing workflows in heterogeneous high-performance network environments. SWAMP will enable the automation and management of the entire process of scientific workflows with the convenience of a few mouse clicks while hiding the implementation and technical details from end users. Particularly, we will consider two types of applications with distinct performance requirements: data-centric and service-centric applications. For data-centric applications, the main workflow task involves large-volume data generation, catalog, storage, and movement typically from supercomputers or experimental facilities to a team of geographically distributed users; while for service-centric applications, the main focus of workflow is on data archiving, preprocessing, filtering, synthesis, visualization, and other application-specific analysis. We will conduct a comprehensive comparison of existing workflow systems and choose the best suited one with open-source code, a flexible system structure, and a large user base as the starting point for our development. Based on the chosen system, we will develop and integrate new components including a black box design of computing modules, performance monitoring and prediction, and workflow optimization and reconfiguration, which are missing from existing workflow systems. A modular design for separating specification, execution, and monitoring aspects will be adopted to establish a common generic infrastructure suited for a wide spectrum of science applications. We will further design and develop efficient workflow mapping and scheduling algorithms to optimize the workflow performance in terms of minimum end-to-end delay, maximum frame rate, and highest reliability. We will develop and demonstrate the SWAMP system in a local environment, the grid network, and the 100Gpbs Advanced Network Initiative (ANI) testbed. The demonstration will target scientific applications in climate modeling and high energy physics and the functions to be demonstrated include workflow deployment, execution, steering, and reconfiguration. Throughout the project period, we will work closely with the science communities in the fields of climate modeling and high energy physics including Spallation Neutron Source (SNS) and Large Hadron Collider (LHC) projects to mature the system for production use.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

High-order finite element method for atomic structure calculations

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. Here, to address the slow convergence of the $κ=±1$ states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10 -8 Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schrödinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

An HPC-Based Hydrothermal Finite Element Simulator for Modeling Underground Geothermal Behavior with Example Simulations on The Treasure Island and UC Berkeley Campus

This submission contains the source code of the Hydrothermal Finite Element Simulator used for the Treasure Island and UC Berkeley campus geothermal simulation. It contains a report that summarizes the development and validation of this Hydrothermal Finite Element Simulator, with a case study on Treasure Island site. It also contains a report that investigates the feasibility of upgrading the existing campus energy delivery system at UC Berkeley to a fifth-generation district heating and cooling system that includes geothermal heat/cold storage.

15 GEOTHERMAL ENERGY↗
NASA NTRS2011

External-Compression Supersonic Inlet Design Code

A computer code named SUPIN has been developed to perform aerodynamic design and analysis of external-compression, supersonic inlets. The baseline set of inlets include axisymmetric pitot, two-dimensional single-duct, axisymmetric outward-turning, and two-dimensional bifurcated-duct inlets. The aerodynamic methods are based on low-fidelity analytical and numerical procedures. The geometric methods are based on planar geometry elements. SUPIN has three modes of operation: 1) generate the inlet geometry from a explicit set of geometry information, 2) size and design the inlet geometry and analyze the aerodynamic performance, and 3) compute the aerodynamic performance of a specified inlet geometry. The aerodynamic performance quantities includes inlet flow rates, total pressure recovery, and drag. The geometry output from SUPIN includes inlet dimensions, cross-sectional areas, coordinates of planar profiles, and surface grids suitable for input to grid generators for analysis by computational fluid dynamics (CFD) methods. The input data file for SUPIN and the output file from SUPIN are text (ASCII) files. The surface grid files are output as formatted Plot3D or stereolithography (STL) files. SUPIN executes in batch mode and is available as a Microsoft Windows executable and Fortran95 source code with a makefile for Linux.

Slater, John W.↗
DOE OSTI2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMD is a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features of NAMD that allow both equilibrium and enhanced-sampling molecular dynamics simulations with numerical efficiency. We describe the underlying concepts utilized by NAMD and their implementation, most notably for handling long-range electrostatics; controlling the temperature, pressure, and pH; applying external potentials on tailored grids; leveraging massively parallel resources in multiple-copy simulations; and hybrid quantum-mechanical/molecular-mechanical descriptions. We detail the variety of options offered by NAMD for enhanced-sampling simulations aimed at determining free-energy differences of either alchemical or geometrical transformations and outline their applicability to specific problems. Last, we discuss the roadmap for the development of NAMD and our current efforts toward achieving optimal performance on GPU-based architectures, for pushing back the limitations that have prevented biologically realistic billion-atom objects to be fruitfully simulated, and for making large-scale simulations less expensive and easier to set up, run, and analyze. NAMD is distributed free of charge with its source code at www.ks.uiuc.edu.

high-performance computing↗
DOE OSTI2017

Evaluation of the OpenCL AES Kernel using the Intel FPGA SDK for OpenCL

The OpenCL standard is an open programming model for accelerating algorithms on heterogeneous computing system. OpenCL extends the C-based programming language for developing portable codes on different platforms such as CPU, Graphics processing units (GPUs), Digital Signal Processors (DSPs) and Field Programmable Gate Arrays (FPGAs). The Intel FPGA SDK for OpenCL is a suite of tools that allows developers to abstract away the complex FPGA-based development flow for a high-level software development flow. Users can focus on the design of hardware-accelerated kernel functions in OpenCL and then direct the tools to generate the low-level FPGA implementations. The approach makes the FPGA-based development more accessible to software users as the needs for hybrid computing using CPUs and FPGAs are increasing. It can also significantly reduce the hardware development time as users can evaluate different ideas with high-level language without deep FPGA domain knowledge. In this report, we evaluate the performance of the kernel using the Intel FPGA SDK for OpenCL and Nallatech 385A FPGA board. Compared to the M506 module, the board provides more hardware resources for a larger design exploration space. The kernel performance is measured with the compute kernel throughput, an upper bound to the FPGA throughput. The report presents the experimental results in details. The Appendix lists the kernel source code.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Expanding the capability of reaction-diffusion codes using pseudo traps and temperature partitioning: Applied to hydrogen uptake and release from tungsten

Simulating the implantation and thermal desorption evolution in a reaction-diffusion model requires solving a set of coupled differential equations that describe the trapping and release of atomic species in Plasma Facing Materials (PFMs). These fundamental equations are well outlined by the Tritium Migration Analysis Program (TMAP) which can model systems with no more than three active traps per atomic species. To overcome this limitation, we have developed a Pseudo Trap and Temperature Partition (PTTP) scheme allowing us to lump multiple inactive traps into one pseudo trap, simplifying the system of equations to be solved. For all temperatures, we show the trapping of atoms from solute is exactly accounted for when using a pseudo trap. However, a single effective pseudo trap energy can not well replicate the release from multiple traps, each with its own detrapping energy. However, atoms held in a high energy trap will remain trapped at relatively low temperatures, and thus there is a temperature range in which release from high energy traps is effectively inactive. By partitioning the temperature range into segments, a pseudo trap can be defined for each segment to account for multiple high energy traps that are actively trapping but are effectively not releasing atoms. With increasing temperature, as in controlled thermal desorption, the lowest energy trap is nearly emptied and can be removed from the set of coupled equations, while the next higher energy trap becomes an actively releasing trap. Each segment is thus calculated sequentially, with the last time step of a given segment solution being used as an initial input for the next segment as only the pseudo and actively releasing traps are modeled. This PTTP scheme is then applied to experimental thermal desorption data for tungsten (W) samples damaged with heavy ions, which display six distinct release peaks during thermal desorption. Without modifying the TMAP7 source code the PTTP scheme is shown to successfully model the D retention in all six traps. In conclusion, we demonstrate the full reconstruction from the plasma implantation phase through the controlled thermal desorption phase with detrapping energies near 0.9, 1.1, 1.4, 1.7, 1.9 and 2.1 eV for a W sample damaged at room temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Summary of Documentation for DYNA3D-ParaDyn's Software Quality Assurance Regression Test Problems

The Software Quality Assurance (SQA) regression test suite for DYNA3D (Zywicz and Lin, 2015) and ParaDyn (DeGroot, et al., 2015) currently contains approximately 600 problems divided into 21 suites, and is a required component of ParaDyn’s SQA plan (Ferencz and Oliver, 2013). The regression suite allows developers to ensure that software modifications do not unintentionally alter the code response. The entire regression suite is run prior to permanently incorporating any software modification or addition. When code modifications alter test problem results, the specific cause must be determined and fully understood before the software changes and revised test answers can be incorporated. The regression suite is executed on LLNL platforms using a Python script and an associated data file. The user specifies the DYNA3D or ParaDyn executable, number of processors to use, test problems to run, and other options to the script. The data file details how each problem and its answer extraction scripts are executed. For each problem in the regression suite there exists an input deck, an eight-processor partition file, an answer file, and various extraction scripts. These scripts assemble a temporary answer file in a specific format from the simulation results. The temporary and stored answer files are compared to a specific level of numerical precision, and when differences are detected the test problem is flagged as failed. Presently, numerical results are stored and compared to 16 digits. At this accuracy level different processor types, compilers, number of partitions, etc. impact the results to various degrees. Thus, for consistency purposes the regression suite is run with ParaDyn using 8 processors on machines with a specific processor type (currently the Intel Xeon E5530 processor). For non-parallel regression problems, i.e., the two XFEM problems, DYNA3D is used instead. When environments or platforms change, executables using the current source code and the new resource are created and the regression suite is run. If differences in answers arise, the new answers are retained provided that the differences are inconsequential. This bootstrap approach allows the test suite answers to evolve in a controlled manner with a high level of confidence. Developers also run the entire regression suite with (serial) DYNA3D. While these results normally differ from the stored (parallel) answers, abnormal termination or wildly different values are strong indicators of potential issues.

42 ENGINEERING↗
DOE OSTI2022

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

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

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2005

Source Term Model for Steady Micro Jets in a Navier-Stokes Computer Code

A source term model for steady micro jets was implemented into a non-proprietary Navier-Stokes computer code, OVERFLOW. The source term models the mass flow and momentum created by a steady blowing micro jet. The model is obtained by adding the momentum and mass flow created by the jet to the Navier-Stokes equations. The model was tested by comparing with data from numerical simulations of a single, steady micro jet on a flat plate in two and three dimensions. The source term model predicted the velocity distribution well compared to the two-dimensional plate using a steady mass flow boundary condition, which was used to simulate a steady micro jet. The model was also compared to two three-dimensional flat plate cases using a steady mass flow boundary condition to simulate a steady micro jet. The three-dimensional comparison included a case with a grid generated to capture the circular shape of the jet and a case without a grid generated for the micro jet. The case without the jet grid mimics the application of the source term. The source term model compared well with both of the three-dimensional cases. Comparisons of velocity distribution were made before and after the jet and Mach and vorticity contours were examined. The source term model allows a researcher to quickly investigate different locations of individual or several steady micro jets. The researcher is able to conduct a preliminary investigation with minimal grid generation and computational time.

Waithe, Kenrick A.↗
NASA NTRS2018

Imaging for Hypersonic Experimental Aeroheating Testing (IHEAT) Version 4.0: User Manual

The IHEAT v4.0 software is a data reduction code for global thermography data acquired in the NASA Langley Aerothermodynamics Laboratory (LAL) hypersonic wind tunnels. IHEAT uses red and green color-intensity data from two-dimensional images of wind tunnel models to compute temperatures and heat-transfer rates using a semi-infinite, one-dimensional heat transfer approximation at each image pixel. Multiple automated tools in IHEAT v4.0 decrease the time required to reduce the data from a phosphor thermography wind tunnel run. Data at one or all of the image pixel locations can be exported to computer files for further analysis. The prior version of IHEAT, v3.2, was written in PV-WAVE® (now owned by Rogue Wave® Software) in 1994 and was limited in functionality to fit within the memory constraints of the available computers at the time. IHEAT v4.0 is written in MATLAB® by MathWorks® and contains several new features that leverage the increase in available memory of the current computers. A Piecewise tool permits the user to extract data along a segmented line cut that can follow interesting features in the image better than the single, straight line cuts that were possible with the legacy Length and Profile tools. The new Load Run and Batch tools facilitate batch processing by loading in all of the input files and images for a run at the same time. Load Run permits the user to process the available run images manually, while Batch automatically saves heat transfer data from all of the images based on the analysis previously performed on a single frame. IHEAT v4.0 also can automatically calculate the temporal collapse of reference line cuts from the time history heating data for a run to indicate the appropriate frame to reduce for each run. The IHEAT v4.0 source code was compiled into a standalone executable file that can be accessed remotely from several computers with different operating systems, simultaneously. The software is run through the MATLAB® Compiler Runtime engine, and therefore, IHEAT does not require a software license to run. Any software commands executed in the IHEAT v4.0 code will not affect other similar applications running on the same machine. Similarly, changes to the parent software do not affect a compiled code. These features of IHEAT v4.0 are improvements over the legacy v3.2 code, which required regular maintenance to avoid losing functionality as the PVWAVE ® programming language was upgraded.

Mason, Michelle L.↗
NASA NTRS2004

Source Term Model for Vortex Generator Vanes in a Navier-Stokes Computer Code

A source term model for an array of vortex generators was implemented into a non-proprietary Navier-Stokes computer code, OVERFLOW. The source term models the side force created by a vortex generator vane. The model is obtained by introducing a side force to the momentum and energy equations that can adjust its strength automatically based on the local flow. The model was tested and calibrated by comparing data from numerical simulations and experiments of a single low profile vortex generator vane on a flat plate. In addition, the model was compared to experimental data of an S-duct with 22 co-rotating, low profile vortex generators. The source term model allowed a grid reduction of about seventy percent when compared with the numerical simulations performed on a fully gridded vortex generator on a flat plate without adversely affecting the development and capture of the vortex created. The source term model was able to predict the shape and size of the stream-wise vorticity and velocity contours very well when compared with both numerical simulations and experimental data. The peak vorticity and its location were also predicted very well when compared to numerical simulations and experimental data. The circulation predicted by the source term model matches the prediction of the numerical simulation. The source term model predicted the engine fan face distortion and total pressure recovery of the S-duct with 22 co-rotating vortex generators very well. The source term model allows a researcher to quickly investigate different locations of individual or a row of vortex generators. The researcher is able to conduct a preliminary investigation with minimal grid generation and computational time.

Waithe, Kenrick A.↗
DOE OSTI2014

SU-E-J-104: Single Photon Image From PET with Insertable SPECT Collimator for Boron Neutron Capture Therapy: A Feasibility Study

Purpose: The aim of our proposed system is to confirm the feasibility of extraction of two types of images from one positron emission tomography (PET) module with an insertable collimator for brain tumor treatment during the BNCT. Methods: Data from the PET module, neutron source, and collimator was entered in the Monte Carlo n-particle extended (MCNPX) source code. The coincidence events were first compiled on the PET detector, and then, the events of the prompt gamma ray were collected after neutron emission by using a single photon emission computed tomography (SPECT) collimator on the PET. The obtaining of full width at half maximum (FWHM) values from the energy spectrum was performed to collect effective events for reconstructed image. In order to evaluate the images easily, five boron regions in a brain phantom were used. The image profiles were extracted from the region of interest (ROI) of a phantom. The image was reconstructed using the ordered subsets expectation maximization (OSEM) reconstruction algorithm. The image profiles and the receiver operating characteristic (ROC) curve were compiled for quantitative analysis from the two kinds of reconstructed image. Results: The prompt gamma ray energy peak of 478 keV appeared in the energy spectrum with a FWHM of 41 keV (6.4%). On the basis of the ROC curve in Region A to Region E, the differences in the area under the curve (AUC) of the PET and SPECT images were found to be 10.2%, 11.7%, 8.2% (center, Region C), 12.6%, and 10.5%, respectively. Conclusion: We attempted to acquire the PET and SPECT images simultaneously using only PET without an additional isotope. Single photon images were acquired using an insertable collimator on a PET detector. This research was supported by the Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, Information and Communication Technologies (ICT) and Future Planning (MSIP)(Grant No.2009 00420) and the Radiation Technology R and D program (Grant No.2013M2A2A7043498), Republic of Korea.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS2003

HEASARC Software Archive

(1) Chandra Archive: SAO has maintained the interfaces through which HEASARC gains access to the Chandra Data Archive. At HEASARC's request, we have implemented an anonymous ftp copy of a major part of the public archive and we keep that archive up-to- date. SAO has participated in the ADEC interoperability working group, establishing guidelines or interoperability standards and prototyping such interfaces. We have provided an NVO-based prototype interface, intending to serve the HEASARC-led NVO demo project. HEASARC's Astrobrowse interface was maintained and updated. In addition, we have participated in design discussions surrounding HEASARC's Caldb project. We have attended the HEASARC Users Group meeting and presented CDA status and developments. (2) Chandra CALDB: SA0 has maintained and expanded the Chandra CALDB by including four new data file types, defining the corresponding CALDB keyword/identification structures. We have provided CALDB upgrades for the public (CIAO) and for Standard Data Processing. Approximately 40 new files have been added to the CALDB in these version releases. There have been in the past year ten of these CALDB upgrades, each with unique index configurations. In addition, with the inputs from software, archive, and calibration scientists, as well as CIAO/SDP software developers, we have defined a generalized expansion of the existing CALDB interface and indexing structure. The purpose of this is to make the CALDB more generally applicable and useful in new and future missions that will be supported archivally by HEASARC. The generalized interface will identify additional configurational keywords and permit more extensive calibration parameter and boundary condition specifications for unique file selection. HEASARC scientists and developers from SAO and GSFC have become involved in this work, which is expected to produce a new interface for general use within the current year. (3) DS9: One of the decisions that came from last year's HEADCC meeting was to make the ds9 image display program the primary vehicle for displaying line graphics (as well as images). The first step required to make this possible was to enhance the line graphics capabilities of ds9. SAO therefore spent considerable effort upgrading ds9 to use Tcl 8.4 so that the BLT line graphics package could be built and imported into ds9 from source code, rather than from a pre-built (and generally outdated) shared library. This task, which is nearly complete, allows us to extend BLT as needed for the HEAD community. Following HEADCC discussion concerning archiving and the display of archived data, we extended ds9 to support full access to many astronomical Web-based archives sites, including HEASARC, MAST, CHANDRA, SKYVIEW, ADS, NED, SIMBAD, IRAS, NVRO, SAO TDC, and FIRST. Using ds9's new internal Web access capabilities, these archives can be accessed via their Web page. FITS images, plots, spectra, and journal abstracts can be referenced, down-loaded, and displayed directly and easily in ds9. For more information, see: http://hea-www.harvard.edu/saord/ds9. Also after the HEADCC discussion concerning region filtering, we extended the Funtools sample implementation of region filtering as described in: http://hea-www.harvard.edu/saord/funtools/regions.html. In particular, we added several new composite regions for event and image filtering, including elliptical and box annuli. We also extended the panda (Pie AND Annulus) region support to include box pandas and elliptical pandas. These new composite regions are especially useful in programs that need to count photons in each separate region using only a single pass through the data. Support for these new regions was added to ds9. In the same vein, we developed new region support for filtering images using simple FITS image masks, i.e. 8-bit or 16-bit FITS images where the value of a pixel is the region id number for that pixel. Other important enhancements to DS9 this year, include supporor multiple world coordinate systems, three dimensional event file binning, image smoothing, region groups and tags, the ability to save images in a number of image formats (such as JPEG, TIFF, PNG, FITS), improvements in support for integrating external analysis tools, and support for the virtual observatory. In particular, a full-featured web browser has been implemented within D S 9 . This provides support for full access to HEASARC archive sites such as SKYVIEW and W3BROWSE, in addition to other astronomical archives sites such as MAST, CHANDRA, ADS, NED, SIMBAD, IRAS, NVRO, SA0 TDC, and FIRST. From within DS9, the archives can be searched, and FITS images, plots, spectra, and journal abstracts can be referenced, downloaded and displayed The web browser provides the basis for the built-in help facility. All DS9 documentation, including the reference manual, FAQ, Know Features, and contact information is now available to the user without the need for external display applications. New versions of DS9 maybe downloaded and installed using this facility. Two important features used in the analysis of high energy astronomical data have been implemented in the past year. The first is support for binning photon event data in three dimensions. By binning the third dimension in time or energy, users are easily able to detect variable x-ray sources and identify other physical properties of their data. Second, a number of fast smoothing algorithms have been implemented in DS9, which allow users to smooth their data in real time. Algorithms for boxcar, tophat, and gaussian smoothing are supported.

White, Nicholas↗
DOE OSTI2020

Comparison of thermionic filament and carbon nanotube field emitter-based electron ionization sources in cycloidal coded aperture mass analyzers

This report compares the coded aperture imaging performance of thermionic filament and carbon nanotube (CNT) field emitter-based electron sources in cycloidal-coded aperture mass spectrometers. The use of spatially coded apertures in mass spectrometry enables miniaturization by improving throughput without sacrificing resolution. CNT-based electron ionization sources for mass spectrometers provide several potential benefits over conventional thermionic emitters, including low voltage and low power consumption, room temperature operation, long lifetime, and ability to emit electrons in a pulsed mode. However, spatiotemporal variation in electron emission from CNTs is a major disadvantage. In this study, electron emission stability and spatiotemporal stability of the coded aperture image were compared for coded aperture cycloidal mass analyzers with either a CNT-based ion source or a thermionic filament-based ion source. We found that the thermionic filament-based ion source produced a significantly more stable coded aperture image than the CNT based ion source. The aperture image fluctuations in the CNT-based source are likely a result of adsorption and desorption of molecules on the CNT surface that cause local work function changes and induce spatiotemporal variation in electron emission and subsequent ion generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Coupling particle scale model and SuperDEM–CFD for multiscale simulation of biomass pyrolysis in a packed bed pyrolyzer

An efficient biomass pyrolysis process requires a comprehensive understanding of the chemical and physical phenomena that occur at multi-length and time scales. In this study, a multiscale computational approach was developed and validated for biomass pyrolysis in a packed-bed reactor by integrating pyrolysis kinetics, a particle scale model, and SuperDEM-CFD in open-source code MFiX. A one-dimensional particle-scale model that discretizes the characteristic length of biomass particle into layers was developed to predict the intraparticle phenomena inside a single particle. The 1D model was validated by comparing it with a single biomass particle pyrolysis experiment. Here, a recently developed SuperDEM-CFD model was employed to simulate the non-spherical particle-particle contact and fluid-particle interaction. The coupled model was applied to simulate the pyrolysis of cubic biomass particles in a packed bed and validated by comparing with experimental data. Simulation with and without particle-scale model was compared, and the effect of the gas-solid heat transfer models was also investigated.

09 BIOMASS FUELS↗
DOE OSTI2013

Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer

In this paper, we give the current state of high-throughput virtual screening. We describe a case study of using a task-parallel Message Passing Interface version of AutoDock4 to run a virtual high-throughput screen of one million compounds on the Jaguar Cray XK6 Supercomputer at Oak Ridge National Laboratory. We include a description of scripts developed to increase the efficiency of the predocking file preparation and postdocking analysis. A detailed tutorial, scripts, and source code for this Message Passing Interface version of AutoDock4 are available online at http://www.bio.utk.edu/baudrylab/autodockmpi.htm.

97 MATHEMATICS AND COMPUTING↗