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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

NbTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

TaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the element V. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

NbV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-vanadium (Nb-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2016

Performance Evaluation of Darshan 3.0.0 on the Cray XC30

Abstract—Darshan is a lightweight I/O characterization tool used to gather and summarize salient I/O workload statistics from HPC applications. Darshan was designed to minimize any possible perturbations of an application’s performance, leading it to be enabled by default on a number of production HPC systems. For each file accessed by a given application, Darshan records the count and types of I/O operations performed, histograms of access sizes, cumulative timers on the amount of time spent doing I/O, and other statistical data. This type of data has proved invaluable in understanding and improving the I/O performance of HPC applications. Darshan 3.0.0 is the new modularized version of the traditional Darshan library and file format, allowing users to easily add more in-depth I/O characterization data to Darshan logs. In this work we perform an empirical evaluation of Darshan 3.0.0 to ensure that it continues to meet performance expectations for broad deployment. In particular, we evaluate the imposed overhead on instrumented I/O operations, time taken to shut down and generate corresponding Darshan log files, and resultant log file sizes for different workloads. These performance results are compared to results of Darshan 2.3.0 on the Edison XC30 system at NERSC to determine whether the new version is lightweight enough to run full-time on production HPC systems. Our evaluation shows that Darshan has limited impact on application I/O performance and can fully generate a corresponding log file for most application workloads in under two seconds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Physics and Components syntax to enable a systems-based approach to multiphysics

Simulations in MOOSE have traditionally used kernel and boundary condition classes to describe the equations. Downstream applications leveraged a system called Actions to define a pre-packaged discretization of the equations they solve. Unfortunately, the Action base class was very limited, and most applications implemented the same concepts in their Actions. This led to an increased maintenance burden and a reduction in coupling opportunities, save for the use of MultiApps which renders each input mostly independent. With the introduction of multi-system capabilities in MOOSE, there is growing interest in defining entire simulations of complex multiphysics systems in a single input file. By introducing a new Physics system, with its dedicated syntax and a new base class providing wide-ranging capabilities, we are now able to define multiple equations in a single input file in a compact and user-friendly way. With new interactions between Physics and the Component system, these equations can be defined on each component of a complex system. In this talk, we will present the capabilities of these new systems, their interactions, and how to define complex systems multiphysics simulations with Physics and Components.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Additive Manufacturing Consolidation of Low-Cost Water Atomized Steel Powder Using Micro-Induction Sintering

ORNL worked with Grid Logic Inc to demonstrate micro induction sintering (MIS) and binder decomposition of steel powders. It was shown that MIS effectively emits spatially confined electromagnetic energy that is directly coupled to metallic powders resulting in resistive heating of individual particles. The non-uniformity of particle morphology and distribution of the water atomized steel powders resulted in inefficient transfer of energy. It was shown that adhering the particles together using polymer binders resulted in more efficient coupling. Using the MIS processes, debinding and sintering could be done in a single step. When combined with another system, such as binder-jet, this could reduce the amount of required post-processing. An invention disclosure was filed on hybrid systems that use MIS to reduce the amount of required post-processing.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Design Tool for Estimating Chemical Hydrogen Storage System Characteristics for Light-Duty Fuel Cell Vehicles

The U.S. Department of Energy (DOE) has developed a vehicle framework model to simulate fuel cell-based light-duty vehicle operation for various hydrogen storage systems. This transient model simulates the performance of the storage system, fuel cell, and vehicle for comparison to DOE’s Technical Targets using four drive cycles/profiles. Chemical hydrogen storage models have been developed for the Framework model for both exothermic and endothermic materials. Despite the utility of such models, they require that material researchers input system design specifications that cannot be easily estimated. To address this challenge, a design tool has been developed that allows researchers to directly enter kinetic and thermodynamic chemical hydrogen storage material properties into a simple sizing module that then estimates the systems parameters required to run the storage system model. Additionally, this design tool can be used as a standalone executable file to estimate the storage system mass and volume outside of the framework model and compare it to the DOE Technical Targets. These models will be explained and exercised with existing hydrogen storage materials.

hydrogen storage materials, Fuel Cell Vehicles, de↗
DOE OSTI2020

Southwest Wind Power R&D Test Site Development at the National Wind Technology Center (CRADA CRD-12-00472 Final Report)

Southwest Windpower, Inc. (SWWP) has been designing and distributing small wind turbines for more than 22 years and is the recognized global leader in the design, manufacturing and distribution of small wind systems (400-3000 watts). The company has been a pioneer in the development of wind technology and has built and shipped more than 170,000 wind turbines to over 120 countries worldwide. Headquartered in Flagstaff AZ, SWWP has sales representatives in over 88 countries. Applications for SWWP systems include residential homes, commercial properties, micro grids, remote cabins, telecom transmitters, offshore platforms, water pumping and sailboats. In addition, U.S. Department of Defense uses SWWP’s products in Forward Operating Bases (FOB’s), USGS uses them for remote monitoring of glacier movements and the CIA uses them to provide power seismic monitoring. Today, SWWP plans development of new technologies to address distributed energy market needs and become even more aggressive in international markets. This strategy includes extensive Research, Development, Demonstration & Deployment (RDD&D) activities to improve existing production line into more simple, reliable, and cost-effective wind turbine systems. Important part of such activities is the field testing of the new systems, which should provide: (i) validation of the reliable operation of hardware and software; (ii) validation of numerical models of the system and its components; (iii) field comparison of various control and optimization strategies; (iv) customized reliability testing; (v) customized monitoring and analysis testing; and (vi) IEC certification testing (vii) filed demonstration of system performance and reliability. Such field testing facility should encompass multiple towers and appropriate data acquisition systems. SWWP is exploring to move part of the engineering department to Colorado, and execute its RDD&D strategies in this new location. Partnership with NREL will provide great insights into SWWP’s RDD&D processes and more efficient commercialization by utilizing NWTC as the field testing site, and working close with NREL personnel. NWTC is ideally suited to strain the design. NREL is very experienced with customized and IEC testing. During this project, Southwest Windpower aims to improve the value proposition of distributed renewable energy, and make it a competitive choice in the energy markets. As of today, more then 170,000 small wind turbines, manufactured in the U.S., are installed in more then 180 countries. With the improved value proposition, Southwest Windpower wants to create and address new market needs, substantially increase its sales domestically and internationally, which should have positive impact on the creation of American jobs, competitiveness of U.S. economy, export or U.S. products, and the use of renewable energy.

17 WIND ENERGY↗
DOE OSTI2015

Recent evolution of the offline computing model of the NOvA experiment

The NOvA experiment at Fermilab is a long-baseline neutrino experiment designed to study ν e appearance in a ν μ beam. Over the last few years there has been intense work to streamline the computing infrastructure in preparation for data, which started to flow in from the far detector in Fall 2013. Major accomplishments for this effort include migration to the use of off-site resources through the use of the Open Science Grid and upgrading the file-handling framework from simple disk storage to a tiered system using a comprehensive data management and delivery system to find and access files on either disk or tape storage. NOvA has already produced more than 6.5 million files and more than 1 PB of raw data and Monte Carlo simulation files which are managed under this model. In addition, the current system has demonstrated sustained rates of up to 1 TB/hour of file transfer by the data handling system. NOvA pioneered the use of new tools and this paved the way for their use by other Intensity Frontier experiments at Fermilab. Most importantly, the new framework places the experiment's infrastructure on a firm foundation, and is ready to produce the files needed for first physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Online Data Handling and Storage at the CMS Experiment

During the LHC Long Shutdown 1, the CMS Data Acquisition (DAQ) system underwent a partial redesign to replace obsolete network equipment, use more homogeneous switching technologies, and support new detector back-end electronics. The software and hardware infrastructure to provide input, execute the High Level Trigger (HLT) algorithms and deal with output data transport and storage has also been redesigned to be completely file- based. All the metadata needed for bookkeeping are stored in files as well, in the form of small documents using the JSON encoding. The Storage and Transfer System (STS) is responsible for aggregating these files produced by the HLT, storing them temporarily and transferring them to the T0 facility at CERN for subsequent offline processing. The STS merger service aggregates the output files from the HLT from ~62 sources produced with an aggregate rate of ~2GB/s. An estimated bandwidth of 7GB/s in concurrent read/write mode is needed. Furthermore, the STS has to be able to store several days of continuous running, so an estimated of 250TB of total usable disk space is required. In this article we present the various technological and implementation choices of the three components of the STS: the distributed file system, the merger service and the transfer system.

Andre, J. M.↗
DOE OSTI2025

Geoanalytical Evaluation of Saline Storage (GEESS) Geodatabase v2.0

The Geoanalytical Economic Evaluation of Saline Storage (GEESS) geodatabase was developed to support the United States Department of Energy (DOE) and National Energy Technology Laboratory (NETL) in their geologic carbon storage efforts by characterizing saline geologic formations present in the FECM/NETL CO2 Saline Storage Cost Model (CO2_S_COM) [1]. Using publicly available literature and data, the GEESS geodatabase characterizes 57 geologic formations across the lower-48 U.S. states in what are called Fully Integrated Geodatabases (FIGs). The FIG is a vector polygon feature containing thousands or tens of thousands of individual polygons, which each contain discrete geologic parameter values. A list of the critical geologic parameters that are characterized in the GEESS geodatabase are described in the “Processing Steps and Workflow” part of the ReadMe file, as well as the Data Catalog accompanying the GEESS geodatabase. The FIG is the basis of the GEESS geodatabase and is the direct representation of the collected geologic data. In addition to the FIG, the GEESS system contains grid files. Due to the complexity of the FIGs, grids are used to sample the geologic data so they can be exercised within CO2_S_COM. The grid files contain the geologic data sampled from the FIG, as well as estimates of “Plume Uncertainty Diameter” and “First-year Break-even Price of CO2” derived from CO2_S_COM based on the GEESS grid data.

carbon↗
DOE OSTI2024

TEAMER: Drifting Hydrophone System - Block Diagram and Pre-Amplifier Calibrations

This data release is part of TEAMER RFTS 2, where the Cooperative Institute for Marine Resources Studies (CIMRS) at Oregon State University is performing hardware and software development and integration of four newly designed drifting hydrophone systems for underwater noise measurements at marine renewable energy projects. These new acoustic systems will provide advanced technology support available for use at both tidal and wave energy deployments adding additional resources to the limited amount of drifting hydrophone technologies that are available to the marine energy community The submission data contains 2 files plus a Post-Access Report: One file containing the calibration parameters for four (4) pre-amplifier boards used on the drifting hydrophones. Pre-amplifier boards are model "WB PREAMP REV6," with serial numbers; 28, 29, 30, and 31. One image file illustrating the system functional block diagram of the drifting hydrophone system configuration.

16 TIDAL AND WAVE POWER↗
DOE OSTI2021

A Preprocessing Tool for Enhanced Ion Mobility–Mass Spectrometry-Based Omics Workflows

The ability to improve the data quality of ion mobility–mass spectrometry (IM-MS) measurements is of great importance for enabling modular and efficient computational workflows and gaining better qualitative and quantitative insights from complex biological and environmental samples. We developed the PNNL PreProcessor, a standalone and user-friendly software housing various algorithmic implementations to generate new MS-files with enhanced signal quality and in the same instrument format. Different experimental approaches are supported for IM-MS based on Drift-Tube (DT) and Structures for Lossless Ion Manipulations (SLIM), including liquid chromatography (LC) and infusion analyses. The algorithms extend the dynamic range of the detection system, while reducing file sizes for faster and memory-efficient downstream processing. Specifically, multidimensional smoothing improves peak shapes of poorly defined low-abundance signals, and saturation repair reconstructs the intensity profile of high-abundance peaks from various analyte types. Further, other functionalities are data compression and interpolation, IM demultiplexing, noise filtering by low intensity threshold and spike removal, and exporting of acquisition metadata. Several advantages of the tool are illustrated, including an increase of 19.4% in lipid annotations and a two-times faster processing of LC-DT IM-MS data-independent acquisition spectra from a complex lipid extract of a standard human plasma sample. The software is freely available at https://omics.pnl.gov/software/pnnl-preprocessor.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Recent evolutions in the LTDP CDF project

In the latest years, CNAF (the national center of the Italian Institute for Nuclear Physics INFN dedicated to Research and Development on Information and Communication Technologies) has been working on the Long Term Data Preservation (LTDP) project for the CDF experiment, active at Fermilab from 1990 to 2011. The main aims of the project are to protect the most relevant part of the CDF RUN-2 data collected between 2001 and 2011 and already stored on tape at CNAF (4 PB), as well as to ensure the availability and the access to the analysis facility to those data over time. Lately, the CDF database, hosting information about CDF datasets such as their structure, file locations and metadata, has been imported from Fermilab to CNAF. Also, the Sequential Access via Metadata (SAM) station data handling tool for CDF data management, that allows to manage data transfers and to retrieve information from the CDF database, has been properly installed and configured at CNAF. This was a fundamental step in the perspective of a complete decommissioning of CDF services on Fermilab side. An access system has been designed and tested to submit CDF analysis jobs, using CDF software distributed via CERN Virtual Machine File System (CVMFS) and requesting delivery of CDF files stored on CNAF tapes, as well as data present only on Fermilab storage archive. Moreover, the availability and the correctness of all CDF data stored on CNAF tapes has been verified. This paper describes all these recent evolutions in detail, presenting the future plans for the LTDP project at CNAF.

Fornari, Federico↗
DOE OSTI2016

NREL MOIS Data for NWEI Azura July 2015

NREL Modular Ocean Instrumentation System (MOIS) data files for the Azura grid-connected deployment at the 30-meter berth of the US Navy's Wave Energy Test Site (WETS 30m Site) at the Kaneohe Marine Corps Base Hawaii (MCBH) on the windward (northeast) coast of the island of Oahu, HI. See general documentation describing specifics of the data files and formats in a separate NREL submission (linked below).

16 TIDAL AND WAVE POWER↗
DOE OSTI2016

NREL MOIS Data for NWEI Azura August 2015

NREL Modular Ocean Instrumentation System (MOIS) data files for the Azura grid-connected deployment at the 30-meter berth of the US Navy's Wave Energy Test Site (WETS 30m Site) at the Kaneohe Marine Corps Base Hawaii (MCBH) on the windward (northeast) coast of the island of Oahu, HI. See general documentation describing specifics of the data files and formats in a separate NREL submission (linked below).

16 TIDAL AND WAVE POWER↗
DOE OSTI2016

NREL MOIS Data for NWEI Azura July 2016

NREL Modular Ocean Instrumentation System (MOIS) data files for the Azura grid-connected deployment at the 30-meter berth of the US Navys Wave Energy Test Site (WETS 30m Site) at the Kaneohe Marine Corps Base Hawaii (MCBH) on the windward (northeast) coast of the island of Oahu, HI. See general documentation describing specifics of the data files and formats in a separate NREL submission (linked below).

16 TIDAL AND WAVE POWER↗
DOE OSTI2016

NREL MOIS Data for NWEI Azura June 2015

NREL Modular Ocean Instrumentation System (MOIS) data files for the Azura grid-connected deployment at the 30-meter berth of the US Navy's Wave Energy Test Site (WETS 30m Site) at the Kaneohe Marine Corps Base Hawaii (MCBH) on the windward (northeast) coast of the island of Oahu, HI. See general documentation describing specifics of the data files and formats in a separate NREL submission (linked below).

16 TIDAL AND WAVE POWER↗