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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Fundamental studies of energy-and hole/electron- transfer in hydroporphyrin architectures

The long-term objective of the Bocian/Holten/Lindsey research program is to design, synthesize, and characterize tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy, and separate charge with high efficiency and in a manner compatible with current and future solar-energy conversion schemes. The synthetic tetrapyrroles include porphyrins and hydroporphyrins; the latter classes of molecules encompass analogues of the naturally occurring chlorophylls and bacteriochlorophylls (e.g., chlorins, bacteriochlorins, and their derivatives). The attainment of the goals of the research program requires the close interplay of molecular design and synthesis (Lindsey group), static and time-resolved optical spectroscopic measurements (Holten group), and electrochemical, electron paramagnetic resonance, and resonance Raman studies, as well as density functional theory calculations (Bocian Group). The proposed research encompasses four interrelated themes: (1) Determination of the rates of ground-state hole/electron transfer between (hydro)porphyrins in multipigment arrays as a function of array size, distance between components, linker type, site of linker connection, and frontier molecular orbital composition. (2) Examination of excited-state energy transfer among hydroporphyrins in multipigment arrrays, including both pairwise and non-adjacent transfer, with a chief aim to identify the relative contributions of through-space (Förster) and through-bond (Dexter) mechanisms of energy transfer, including the roles of site of linker connection and frontier molecular orbital composition. (3) Elucidation of the role of substituents in tuning the spectral and electronic properties of bacteriochlorins, with a primary aim of learning how to shift the long-wavelength absorption band deeper into the near-infrared region. (4) Continued development of the software package PhotochemCAD for spectral manipulations and calculations through the compilation of a database of spectra for naturally occurring and synthetic hydroporphyrins. The availability of such data should augment efforts in the design of light-harvesting systems where spectral coverage in the red and near-infrared regions is desired. Collectively, the proposed studies will provide fundamental insights into molecular properties, interactions, and processes relevant to the design of molecular architectures for solar-energy conversion. The accomplishment of these goals is only possible through a highly synergistic program that encompasses molecular design, synthesis, and characterization.

14 SOLAR ENERGY↗
DOE OSTI2014

SANSMIC Validation.

SANSMIC is solution mining software that was developed and utilized by SNL in its role as geotechnical advisor to the US DOE SPR for planning purposes. Three SANSMIC leach modes - withdrawal, direct, and reverse leach - have been revalidated with multiple test cases for each mode. The withdrawal mode was validated using high quality data from recent leach activity while the direct and reverse modes utilized data from historical cavern completion reports. Withdrawal results compared very well with observed data, including the location and size of shelves due to string breaks with relative leached volume differences ranging from 6 - 10% and relative radius differences from 1.5 - 3%. Profile comparisons for the direct mode were very good with relative leached volume differences ranging from 6 - 12% and relative radius differences from 5 - 7%. First, second, and third reverse configurations were simulated in order to validate SANSMIC over a range of relative hanging string and OBI locations. The first-reverse was simulated reasonably well with relative leached volume differences ranging from 1 - 9% and relative radius differences from 5 - 12%. The second-reverse mode showed the largest discrepancies in leach profile. Leached volume differences ranged from 8 - 12% and relative radius differences from 1 - 10%. In the third-reverse, relative leached volume differences ranged from 10 - 13% and relative radius differences were %7E4 %. Comparisons to historical reports were quite good, indicating that SANSMIC is essentially the same as documented and validated in the early 1980's.

Weber, Paula D.↗
DOE OSTI2014

Final Report: Quantifying Prediction Fidelity in Multiscale Multiphysics Simulations

We have developed algorithms and software in support of uncertainty quantification in nonlinear multiphysics simulations. This work includes high-level, high-performance software for large-scale, matrix-free linear algebra and a new algorithm for fast computation of transcendental functions of stochastic variables.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

High-Power Microwave Transmission and Mode Conversion Program

This is a final technical report for a long term project to develop improved designs and design tools for the microwave hardware and components associated with the DOE Plasma Fusion Program. We have developed basic theory, software, fabrication techniques, and low-power measurement techniques for the design of microwave hardware associated gyrotrons, microwave mode converters and high-power microwave transmission lines. Specifically, in this report we discuss our work on designing quasi-optical mode converters for single and multiple frequencies, a new method for the analysis of perturbed-wall waveguide mode converters, perturbed-wall launcher design for TE0n mode gyrotrons, quasi-optical traveling-wave resonator design for high-power testing of microwave components, and possible improvements to the HSX microwave transmission line.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

BEopt-CA (Ex): A Tool for Optimal Integration of EE, DR and PV in Existing California Homes

This project targeted the development of a software tool, BEopt-CA (Ex) (Building Energy Optimization Tool for California Existing Homes), that aims to facilitate balanced integration of energy efficiency (EE), demand response (DR), and photovoltaics (PV) in the residential retrofit1 market. The intent is to provide utility program managers and contractors in the EE/DR/PV marketplace with a means of balancing the integration of EE, DR, and PV.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

A Distributed Python HPC Framework: ODIN, PyTrilinos, & Seamless

Under this grant, three significant software packages were developed or improved, all with the goal of improving the ease-of-use of HPC libraries. The first component is a Python package, named DistArray (originally named Odin), that provides a high-level interface to distributed array computing. This interface is based on the popular and widely used NumPy package and is integrated with the IPython project for enhanced interactive parallel distributed computing. The second Python package is the Distributed Array Protocol (DAP) that enables separate distributed array libraries to share arrays efficiently without copying or sending messages. If a distributed array library supports the DAP, it is then automatically able to communicate with any other library that also supports the protocol. This protocol allows DistArray to communicate with the Trilinos library via PyTrilinos, which was also enhanced during this project. A third package, PyTrilinos, was extended to support distributed structured arrays (in addition to the unstructured arrays of its original design), allow more flexible distributed arrays (i.e., the restriction to double precision data was lifted), and implement the DAP. DAP support includes both exporting the protocol so that external packages can use distributed Trilinos data structures, and importing the protocol so that PyTrilinos can work with distributed data from external packages.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Time-lapse Joint Inversion of Geophysical Data and its Applications to Geothermal Prospecting - GEODE

The objectives of this project were to develop new algorithms to decrease the cost of drilling for geothermal targets during the exploration phase of a hydrothermal field and to improve the monitoring of a geothermal field to better understand its plumbing system and keep the resource renewable. We developed both new software and algorithms for geothermal explorations (that can also be used in other areas of interest to the DOE) and we applied the methods to a geothermal field of interest to ORMAT in Nevada.

15 GEOTHERMAL ENERGY↗
DOE OSTI2016

Pu239 Cross-Section Variations Based on Experimental Uncertainties and Covariances

Algorithms and software have been developed for producing variations in plutonium-239 neutron cross sections based on experimental uncertainties and covariances. The varied cross-section sets may be produced as random samples from the multi-variate normal distribution defined by an experimental mean vector and covariance matrix, or they may be produced as Latin-Hypercube/Orthogonal-Array samples (based on the same means and covariances) for use in parametrized studies. The variations obey two classes of constraints that are obligatory for cross-section sets and which put related constraints on the mean vector and covariance matrix that detemine the sampling. Because the experimental means and covariances do not obey some of these constraints to sufficient precision, imposing the constraints requires modifying the experimental mean vector and covariance matrix. Modification is done with an algorithm based on linear algebra that minimizes changes to the means and covariances while insuring that the operations that impose the different constraints do not conflict with each other.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland

Computers have revolutionized every aspect of our lives. Yet in science, the most tantalizing applications of computing lie just beyond our reach. The current quest to build an exascale computer with one thousand times the capability of today’s fastest machines (and more than a million times that of a laptop) will take researchers over the next horizon. The field of materials, chemical reactions, and compounds is inherently complex. Imagine millions of new materials with new functionalities waiting to be discovered — while researchers also seek to extend those materials that are known to a dizzying number of new forms. We could translate massive amounts of data from high precision experiments into new understanding through data mining and analysis. We could have at our disposal the ability to predict the properties of these materials, to follow their transformations during reactions on an atom-by-atom basis, and to discover completely new chemical pathways or physical states of matter. Extending these predictions from the nanoscale to the mesoscale, from the ultrafast world of reactions to long-time simulations to predict the lifetime performance of materials, and to the discovery of new materials and processes will have a profound impact on energy technology. In addition, discovery of new materials is vital to move computing beyond Moore’s law. To realize this vision, more than hardware is needed. New algorithms to take advantage of the increase in computing power, new programming paradigms, and new ways of mining massive data sets are needed as well. This report summarizes the opportunities and the requisite computing ecosystem needed to realize the potential before us. In addition to pursuing new and more complete physical models and theoretical frameworks, this review found that the following broadly grouped areas relevant to the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR) would directly affect the Basic Energy Sciences (BES) mission need. Simulation, visualization, and data analysis are crucial for advances in energy science and technology. Revolutionary mathematical, software, and algorithm developments are required in all areas of BES science to take advantage of exascale computing architectures and to meet data analysis, management, and workflow needs. In partnership with ASCR, BES has an emerging and pressing need to develop new and disruptive capabilities in data science. More capable and larger high-performance computing (HPC) and data ecosystems are required to support priority research in BES. Continued success in BES research requires developing the next-generation workforce through education and training and by providing sustained career opportunities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Requirements Document for Development of a Livermore Tomography Tools Interface

In this document, we outline an exercise performed at LLNL to evaluate the user interface deficits of a LLNL-developed CT reconstruction software package, Livermore Tomography Tools (LTT). We observe that a difficult-to-use command line interface and the lack of support functions compound to generate a bottleneck in the CT reconstruction process when input parameters to key functions are not well known. Through the exercise of systems engineering best practices, we generate key performance parameters for a LTT interface refresh, and specify a combination of back-end (“test-mode” functions) and front-end (graphical user interface visualization and command scripting tools) solutions to LTT’s poor user interface that aim to mitigate issues and lower costs associated with CT reconstruction using LTT. Key functional and non-functional requirements and risk mitigation strategies for the solution are outlined and discussed.

42 ENGINEERING↗
DOE OSTI2017

High Performance Data Transfer for Distributed Data Intensive Sciences

We report on the development of ZX software providing high performance data transfer and encryption. The design scales in: computation power, network interfaces, and IOPS while carefully balancing the available resources. Two U.S. patent-pending algorithms help tackle data sets containing lots of small files and very large files, and provide insensitivity to network latency. It has a cluster-oriented architecture, using peer-to-peer technologies to ease deployment, operation, usage, and resource discovery. Its unique optimizations enable effective use of flash memory. Using a pair of existing data transfer nodes at SLAC and NERSC, we compared its performance to that of bbcp and GridFTP and determined that they were comparable. With a proof of concept created using two four-node clusters with multiple distributed multi-core CPUs, network interfaces and flash memory, we achieved 155Gbps memory-to-memory over a 2x100Gbps link aggregated channel and 70Gbps file-to-file with encryption over a 5000 mile 100Gbps link.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

RIKEN/RBRC Scientific Review Committee Meeting April 5-8, 2016. Proceedings of RIKEN BNL Research Center, Volume 126

Considerable progress in lattice gauge computing has been made by the RBRC Computing Group over the last 5 years. The lattice gauge community has recognized some of this work by awarding two Wilson prizes, in 2012 and in 2015. The Computing Group, in collaboration with RIKEN, BNL and the UKQCD collaboration, has focused on both physics simulations and technical developments, in both software and hardware. The physics output has been primarily in the area of fundamental physical quantities, e.g., in K and B mesons, nucleon form factors, g-2 of the muon, electric dipole moments and physics beyond the Standard Model. The software effort has produced new and/or more efficient algorithms, such as the all-mode averaging (AMA), and ensemble generation techniques. This proceedings records the 14th scientific evaluation of the RIKEN BNL Research Center (RBRC). In order to illustrate the breadth and scope of the RBRC program, each member of the Center made a presentation on his/her research efforts. This encompassed three major areas of investigation: theoretical, experimental and computational physics. In addition, the committee met privately with the fellows and postdocs to ascertain their opinions and concerns. Although the main purpose of this review is a report to RIKEN management on the health, scientific value, management and future prospects of the Center, the RBRC management felt that a compendium of the scientific presentations are of sufficient quality and interest that they warrant a wider distribution. Therefore we have made this compilation and present it to the community for its information and enlightenment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Fission Meter Information Barrier Attribute Measurement System: FY2018 Office of Nuclear Verification FNI/UKC Task 2 Documentation Package

The ORTEC Fission Meter is a neutron multiplicity detector developed by Oak Ridge, TN based Advanced Measurement Technology (AMETEK), ORTEC Division. Data analysis techniques developed for neutron multiplicity detectors allows determination of mass and multiplication of unknown objects of special nuclear material (SNM). This can be done based on the physics of fission neutrons with little or no a priori information about the object. The articulating panel design and “5-Mode Counter” neutron multiplicity data-acquisition hardware were licensed to ORTEC by Lawrence Livermore National Laboratory in 2005 based on a 2004 prototype. The “5-Mode Counter” development started in 2000 in order to produce a compact neutron multiplicity file containing the full neutron count timing distribution. Development of this hardware along with the prototype detector design continued through 2004. Photographs of the Fission Meter are shown in Figure 1. In 2011, the Lawrence Livermore National Laboratory developed a software-based information barrier (IB) for the Fission Meter to control transmission of some for potential use in treaty applications. This IB was extended over the next several years to include improvements to the algorithms, more automated processing, and list mode data acquisition and processing. This report provides design and operational documentation for the Fission Meter and the Information Barrier additions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

SANSMIC User Manual

SANSMIC is solution mining software that was developed by SNL and is utilized in in Sandia’s role as geotechnical advisor to the US DOE SPR for salt cavern development and maintenance. Four SANSMIC leach modes – withdrawal, direct, reverse and leach-fill – can be modeled. This report updates and expands the original 1983 documentation. It provides execution instructions, input data descriptions, input file format, output file descriptions and an example problem.

58 GEOSCIENCES↗
DOE OSTI2018

Lattice Element Error Solver for Modeling of Accelerators, Storage Ring, Transport Systems, and Insertion Devices

The goals of CRADA 350 were achieved in this Phase I SBIR work. Specifically, a software environment was developed which included a nonlinear solver, OASIS. During the Phase I work, we applied the algorithm to a number of nonlinear-solver benchmark problems, including SLAC accelerator problems. By searching over only two optimization-control parameters, this Phase I work has enabled the development of a systematic procedure to facilitate the finding of a “best-guessed” global minimum solution for various types of non-linear problems with different size and complexity. This set of rules was codified and led to a versatile nonlinear program, IMIGO.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Operation of the NSLS-II Injector with a Lower Booster Injection Energy

The NSLS-II injector consists of a 200 MeV linac and a 3 GeV full-energy booster synchrotron. The linac contains five traveling-wave S-band accelerating structures driven by two high-power klystrons. Optimization of the NSLS-II injector has continued since user operation started in October 2014. Beam losses have been minimized by the injector tuning and stabilization, and high level software has been developed to characterize the booster and injection parameters. However, due to the recently increased frequency of klystrons arcing which shortens the lifetime of the klystron, operation of the linac with lowered klystron output power would allow injection to be maintained with fewer trips and extended lifetime of klystrons. Apart from the energy difference, the low energy klystron operation is quite similar to the nominal 200 MeV operation. Injection trials were carried out with scaled magnet settings of the linac, linac-to- booster (LtB) transport line, and the booster. The beam was successfully injected into the booster on May 31, 2017 at the low energy mode of the 170 MeV LtB injection. Overall transfer efficiency from the linac to the storage ring is identical to the standard 200 MeV operation. The 170 MeV injection mode has been adopted in NSLS-II user operation ever since the beam study. In the most recent injector studies on June 28 and July 3, 2017, the booster injection energy was further decremented to the final target value of 100 MeV via applying the same method established in the 170 MeV operation. The ultimate value of 100 MeV is determined by the special requirement of operating the injector at single klystron while repairing the other klystron or with two klystrons with significantly reduced outputs for the purpose of maximizing klystron lifetimes.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Comprehensive Automated Welder System

The Comprehensive Automated Welder System - PDRD SR-17-007 project was initiated to develop hardware and software to eliminate possible error pre-cursor functions of the pinch welding process that require manual manipulation and data entry as well as leveraging 21st century technology advances by replacing obsolete hardware with state of the art maintainable equipment. The project plan targeted three primary areas for improvement: 1. Replacing the existing welding power supply system with a solid-state power supply, 2. Improving the data acquisition system, sensors and controls, and 3. Updating the software to a FPGA “real-time” program with automated steps. SRNL purchased, designed and installed in 723-A, a system to meet the requirements for these areas. While improvements in hardware controls and sensor selection were achieved and a successful software automation routine was demonstrated, the performance goals were not met with the custom solid-state power transformer.

42 ENGINEERING↗
DOE OSTI2019

Compatible Particle Discretizations (Final LDRD Report)

This report summarizes the work performed under a three year LDRD project aiming to develop mathematical and software foundations for compatible meshfree and particle discretizations. We review major technical accomplishments and project metrics such as publications, conference and colloquia presentations and organization of special sessions and minisimposia. The report concludes with a brief summary of ongoing projects and collaborations that utilize the products of this work.

97 MATHEMATICS AND COMPUTING↗