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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures at thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

LANL Critical Benchmark Comparison Study and Subsequent Revision for Cases Involving LEU and MIX

As part of an international collaboration within the DOE Nuclear Criticality Safety Program (NCSP), LANL is involved in a comparison study to quantify differences in k-effective results from neutron transport simulations of critical benchmark experiments. The DOE NCSP Mission and Vision details the activity in which the French Institut de Radioprotection et de Sûreté Nucléaire (IRSN) leads the study with LANL, ORNL, and LLNL to compare results of various neutron transport codes and nuclear data libraries for ICSBEP benchmarks held in common by the entities. The task statement from the DOE NCSP Five-Year Execution Plan is given as: "The proposal is for IRSN to lead a new intercomparison based on the MORET code with the latest JEFF-3.3 data and ENDF/B-VIII.0 data, when available, using their existing comprehensive selection of 2,714 benchmarks and collate their results together with those from LLNL (COG), LANL (MCNP) and ORNL (SCALE). Due to the large number of benchmarks involved, this effort is envisioned to take three years with an additional year for IRSN to complete a summary report. The benchmark development will be performed independently to minimize modeling errors through discovery and resolution of discrepant results. A summary report will be generated (led by IRSN) to document the results of this study." This report documents results obtained for revisions made to cases involving Intermediate Enriched Uranium (IEU) and a mixture of Pu and Uranium (MIX), with a focus on the changes made to LANL benchmarks modeled with MCNP6 using ENDF/B-VII.1 nuclear data that appeared to have discrepant results when compared with results of other codes. Feedback was used to pinpoint review of particular benchmark input files and to revise them when necessary. This report documents the results of review and revision of specific benchmarks highlighted as possibly discrepant in the comparison study. In addition, there is an effort tied to this work involving collaboration between LANL XCP and NCS Divisions in the development of a shared review/revision procedure and use of a new benchmark repository.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

LANL/LLNL 240 Pu( n,f ) Prompt Fission Neutron Spectrum Measurement (Q4 FY2022 Progress Report)

The report details the joint LANL/LLNL measurement of the 240 Pu( n,f ) prompt fission neutron spectrum (PFNS) for incident neutron energies from 1–20 MeV. A summary of the experimental setup, including details of the parallel-plate avalanche counter (PPAC) used for this experiment, beam time awarded and received, and adaptations made for specifically for this experiment are described in Sec. II. Some preliminary results obtained with a portion of the total available statistics from the executed experiment are then described in Sec. III with a discussion of potential benefits and losses if more data were collected. Finally, some primary tasks remaining to convert these data to final results are discussed in Sec. IV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Quantifying the Financial Benefits of Multifamily Retrofits

Increasing the adoption of energy efficient building practices will require the energy sector to increase their understanding of the way that retrofits affect multifamily financial performance as well as how those indicators are interpreted by the lending and appraisal industries. This project analyzed building, energy, and financial program data as well as other public and private data to examine the relationship between energy efficiency retrofits and financial performance on three levels: building, city, and community. The project goals were to increase the data and analysis in the growing body of multifamily financial benefits work as well provide a framework for other geographies to produce similar characterization. The goals are accomplished through three tasks. Task one: A pre- and post-retrofit analysis of thirteen Chicago multifamily buildings. Task two: A comparison of Chicago income and expenses to two national datasets. Task three: An in-depth look at multifamily market sales data and the subsequent impact of buildings that undergo retrofits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

FY16 Status Report for the Uranium-Molybdenum Fuel Concept

The Fuel Cycle Research and Development program of the Office of Nuclear Energy has implemented a program to develop a Uranium-Molybdenum metal fuel for light water reactors. Uranium-Molybdenum fuel has the potential to provide superior performance based on its thermo-physical properties. With sufficient development, it may be able to provide the Light Water Reactor industry with a melt-resistant, accident-tolerant fuel with improved safety response. The Pacific Northwest National Laboratory has been tasked with extrusion development and performing ex-reactor corrosion testing to characterize the performance of Uranium-Molybdenum fuel in both these areas. This report documents the results of the fiscal year 2016 effort to develop the Uranium-Molybdenum metal fuel concept for light water reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Building America Case Study: Quantifying the Financial Benefits of Multifamily Retrofits, Chicago, Illinois

Increasing the adoption of energy efficient building practices will require the energy sector to increase their understanding of the way that retrofits affect multifamily financial performance as well as how those indicators are interpreted by the lending and appraisal industries. This project analyzed building, energy, and financial program data as well as other public and private data to examine the relationship between energy efficiency retrofits and financial performance on three levels: building, city, and community. The project goals were to increase the data and analysis in the growing body of multifamily financial benefits work as well provide a framework for other geographies to produce similar characterization. The goals are accomplished through three tasks: Task one: A pre- and post-retrofit analysis of thirteen Chicago multifamily buildings. Task two: A comparison of Chicago income and expenses to two national datasets. Task three: An in-depth look at multifamily market sales data and the subsequent impact of buildings that undergo retrofits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

The development of remote wireless radiation dose monitoring system

Internet of things (IoT) technology has recently shown a large flow of IT trends in human life. In particular, our lives are now becoming integrated with a lot of items around the 'smart-phone' with IoT, including Bluetooth, Near Field Communication (NFC), Beacons, WiFi, and Global Positioning System (GPS). Our project focuses on the interconnection of radiation dosimetry and IoT technology. The radiation workers at a nuclear facility should hold personal dosimeters such as a Thermo-Luminescence Dosimeter (TLD), an Optically Stimulated Luminescence Dosimeter (OSL), pocket ionization chamber dosimeters, an Electronic Personal Dosimeter (EPD), or an alarm dosimeter on their body. Some of them have functions that generate audible or visible alarms to radiation workers in a real working area. However, such devices used in radiation fields these days have no functions for communicating with other areas or the responsible personnel in real time. In particular, when conducting a particular task in a high dose area, or a number of repair works within a radiation field, radiation dose monitoring is important for the health of the workers and the work efficiency. Our project aims at the development of a remote wireless radiation dose monitoring system (RWRD) that can be used to monitor the radiation dose in a nuclear facility for radiation workers and a radiation protection program In this project, a radiation dosimeter is the detection device for personal radiation dose, a smart phone is the mobile wireless communication tool, and, Beacon is the wireless starter for the detection, communication, and position of the worker using BLE (Bluetooth Low Energy). In this report, we report the design of the RWRD and a demonstration case in a real radiation field. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Performance of an Astrophysical Radiation Hydrodynamics Code under Scalable Vector Extension Optimization

We present results of a performance study of an astrophysical radiation hydrodynamics code, V2D, on the Arm-based A64FX processor developed by Fujitsu. The code solves sparse linear systems, a task for which the A64FX architecture should be well suited. Here, we performed the performance analysis study on Ookami, an Apollo 80 platform utilizing the A64FX processor. We explored several compilers and performance anal-ysis packages and found the code did not perform as expected under scalable vector extension optimization, suggesting that a “deeper dive” into analyzing the code is worthwhile. However, a simple driver program that exercised basic sparse linear algebra routines used by V2D did show significant speedup with the use of the scalable vector extension optimization. We present the initial results from the study which used V2D on a relatively simple test problem that emphasized the repeated solution of sparse linear systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Data-Driven Invertible Neural Surrogates of Atmospheric Transmission

We present Data-Driven Invertible Neural Surrogates of Atmospheric transmission, or DINSAT. DINSAT is a novel framework for inferring an atmospheric transmission profile from a spectral scene. This framework leverages a lightweight, physics-based simulator that is automatically tuned -- by virtue of autodifferentiation and differentiable programming -- to construct a surrogate atmospheric profile to model the observed data. The framework has utility in (i) performing atmospheric correction, (ii) recasting spectral data between various modalities (e.g. radiance and reflectance at the surface and at the sensor), and (iii) inferring atmospheric transmission profiles, such as absorbing bands and their relative magnitudes. We demonstrate the utility of these methods by performing a canonical atmospheric correction task for the purposes of further analysis - in this case, target detection within a scene.

Koch, James V.↗
DOE OSTI2015

Methods and Tools to allow molecular flow simulations to be coupled to higher level continuum descriptions of flows in porous/fractured media and aerosol/dust dynamics

The purpose of this project was to develop methods and tools that will aid in safety evaluation of nuclear fuels and licensing of nuclear reactors relating to accidents.The objectives were to develop more detailed and faster computations of fission product transport and aerosol evolution as they generally relate to nuclear fuel and/or nuclear reactor accidents. The two tasks in the project related to molecular transport in nuclear fuel and aerosol transport in reactor vessel and containment. For both the tasks, explorations of coupling of Direct Simulation Monte Carlo with Navier-Stokes solvers or the Sectional method were not successful. However, Mesh free methods for the Direct Simulation Monte Carlo method were successfully explored.These explorations permit applications to porous and fractured media, and arbitrary geometries.The computations were carried out in Mathematica and are fully parallelized. The project has resulted in new computational tools (algorithms and programs) that will improve the fidelity of computations to actual physics, chemistry and transport of fission products in the nuclear fuel and aerosol in reactor primary and secondary containments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Automated Work Packages: Radio Frequency Identification, Bluetooth Beacons, and Video Applications in the Nuclear Power Industry

The need to move conventional paper-based work packages into an electronic state motivated the development of a large span of electronic work package forms that ranged from simple Portable Document Format (PDF) files to adaptive and intelligent electronic forms. In parallel to this development, the Department of Energy Light Water Reactor Sustainability Program (LWRS) initiated the automated work package as a pilot project to evaluate implementing state of the art automation techniques into the work package process to improve the economic and safety of the work process. Through a multiple year’s effort, the automated work package project have developed a vision of the future work package that relies on automation in all critical and human factor challenging tasks. The vision identified gaps in the work process, the means to automate them, and evaluated the implementation, feasibility and benefits of these means. This was conducted through continues engagement with the nuclear power industry. The aim of this report is to study the potential of three automation technologies, which have been advancing in various industries, in the current work process of nuclear power plants. The study is to determine the feasibility and benefits of incorporating the technologies and determine potential gaps, if any, that need to be addressed to facilitate deployment of the studied technologies. The three automation technologies identified for this effort are ultra-high frequency (UHF) radio frequency identification (RFID), Bluetooth low energy (BLE) beacons, and video monitoring and recording. As part of this effort, the Idaho National Laboratory (INL) collaborated with Xcel Energy Inc. to evaluate these technologies. During the research and development scope of the effort, INL engaged Xcel Energy Inc. periodically and exchanged valuable insight on the means to implement these technologies in a nuclear power plant. Multiple pilot prototypes were developed and tested in a user study conducted at Xcel Energy Inc. in Minneapolis, Minnesota. The outcome of this effort resulted in significant findings that included the detailed means to custom fit the technologies to fit the nuclear power industry need, and identifying and evaluating several applications of high economic or safety potential. The limitations and obstacles that could impact deployment of the technologies were also identified, and the means of how to address these limitations and obstacles were studied.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Concurrent Conditions Access across Validity Intervals in CMSSW

The CMS software system, known as CMSSW, has a generalized conditions, calibration, and geometry data products system called the EventSetup. The EventSetup caches results of reading or calculating data products based on the 'interval of validity', IOV, which is based on the time period for which that data product is appropriate. With the original single threaded CMSSW framework, updating only on an IOV boundary meant we only required memory for a single data product of a given type at any time during the program execution. In 2016 CMS transitioned to using a multithreaded framework as a way to save on memory during processing. This was accomplished by amortizing the memory cost of EventSetup data products across multiple concurrent events. To initially accomplish that goal required synchronizing event processing across IOV boundaries, thereby decreasing the scalability of the system. In this presentation we will explain how we used 'limited concurrent task queues' to allow co ncurrent IOVs while still being able to limit the memory utilized. In addition, we will present performance measurements for both threading scalability of event throughtput and memory utilization.

Dagenhart, W.David↗
DOE OSTI2018

Preserving Command Line Workflow for a Package Management System using ASCII DAG Visualization

Package managers provide ease of access to applications by removing the time-consuming and sometimes completely prohibitive barrier of successfully building, installing, and maintaining the software for a system. A package dependency contains dependencies between all packages required to build and run the target software. Package management system developers, package maintainers, and users may consult the dependency graph when a simple listing is insufficient for their analyses. However, users working in a remote command line environment must disrupt their workflow to visualize dependency graphs in graphical programs, possibly needing to move files between devices or incur forwarding lag. Such is the case for users of Spack, an open source package management system originally developed to ease the complex builds required by supercomputing environments. To preserve the command line workflow of Spack, we develop an interactive ASCII visualization for its dependency graphs. Through interviews with Spack maintainers, we identify user goals and corresponding visual tasks for dependency graphs. We evaluate the use of our visualization through a command line-centered study, comparing it to the system's two existing approaches. We observe that despite the limitations of the ASCII representation, our visualization is preferred by participants when approached from a command line interface workflow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

INTEGRATED WORKFLOW MANAGEMENT FOR PARTICLE ACCELERATOR SIMULATION

Supercomputing systems are used for a wide range of computationally demanding tasks in many fields of science and engineering. They play a key role in numerical simulation, in which mathematical models are computed in order to simulate the behavior of physical systems. Scientists and engineers that use supercomputers for numerical simulation often have their productivity limited by the need to manually organize and manage extremely large amounts of data that are often produced and consumed by the software programs run on these systems. Recognizing these limitations, Kitware Inc. (Clifton Park, NY) and SLAC National Accelerator Laboratory (Menlo Park, CA) are developing an advanced software platform that can reduce the cognitive overhead required by knowledge workers when using supercomputers for numerical simulation. Phase I of the project is complete and includes the development of new capabilities for organizing simulation project files, improvements to the user interface and overall usability, and deployment of a “middle tier” server to sit between user desktop machines and supercomputers to offload much of the data management workload. The project also developed prototype software for executing sequences of numerical simulations, and a prototype for migrating supercomputing software to cloud-based computing systems to provide a potential alternative to supercomputers with different logistical and price-to-performance tradeoffs.

Tourtellott, John↗
DOE OSTI2023

Basic Research Needs in Quantum Computing and Networking

Employing quantum mechanical resources in computing, information processing, and networking opens the door to potential exponential advantages over classical counterparts. However, quantifying and realizing such advantages poses extensive scientific and engineering challenges. Department of Energy (DOE) investments have driven steady progress in addressing such challenges. Recently developed quantum algorithms offer asymptotic exponential advantages in speed or accuracy for fundamental scientific problems. These problems include simulating physical systems, solving systems of linear equations, differential equations, and optimization problems. Empirical demonstrations on nascent quantum hardware suggest better performance on contrived computational tasks than classical analogs. However, the requirements for a quantum computer or network to demonstrate an end-to-end rigorously quantifiable performance improvement over classical analogs remains a grand challenge, especially for problems of practical value. In particular, what will be required for quantum technology to ultimately exhibit scalable, rigorous, and transformative performance advantages for practical applications? In July 2023, DOE’s Advanced Scientific Computing Research program in the Office of Science convened the Workshop on Basic Research Needs in Quantum Computing and Networking, where major opportunities and grand challenges were identified. The following five priority research directions (PRDs) were identified as a result of the workshop.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Concurrent conditions access across validity intervals in CMSSW

The CMS software system, known as CMSSW, has a generalized conditions, calibration, and geometry data products system called the EventSetup. The EventSetup caches results of reading or calculating data products based on the 'interval of validity', IOV, which is based on the time period for which that data product is appropriate. With the original single threaded CMSSW framework, updating only on an IOV boundary meant we only required memory for a single data product of a given type at any time during the program execution. In 2016 CMS transitioned to using a multi-threaded framework as away to save on memory during processing. This was accomplished by amortizing the memory cost of EventSetup data products across multiple concurrent events. To initially accomplish that goal required synchronizing event processing across IOV boundaries, thereby decreasing the scalability of the system. In this presentation we will explain how we used 'limited concurrent task queues' to allow concurrent IOVs while still being able to limit the memory utilized.

Dagenhart, David↗
DOE OSTI2020

Light-powered CO 2 fixation in a chloroplast mimic with natural and synthetic parts

Nature integrates complex biosynthetic and energy-converting tasks within compartments such as chloroplasts and mitochondria. Chloroplasts convert light into chemical energy, driving carbon dioxide fixation. We used microfluidics to develop a chloroplast mimic by encapsulating and operating photosynthetic membranes in cell-sized droplets. These droplets can be energized by light to power enzymes or enzyme cascades and analyzed for their catalytic properties in multiplex and real time. We demonstrate how these microdroplets can be programmed and controlled by adjusting internal compositions and by using light as an external trigger. We showcase the capability of our platform by integrating the crotonyl–coenzyme A (CoA)/ethylmalonyl-CoA/hydroxybutyryl-CoA (CETCH) cycle, a synthetic network for carbon dioxide conversion, to create an artificial photosynthetic system that interfaces the natural and the synthetic biological worlds.

Miller, Tarryn E.↗