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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Rapid assessment of SARS-CoV-2–evolved variants using virus-like particles

Efforts to determine why new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) variants demonstrate improved fitness have been limited to analyzing mutations in the spike (S) protein with the use of S-pseudotyped particles. In this study, we show that SARS-CoV-2 virus-like particles (SC2-VLPs) can package and deliver exogenous transcripts, enabling analysis of mutations within all structural proteins and at multiple steps in the viral life cycle. In SC2-VLPs, four nucleocapsid (N) mutations found universally in more-transmissible variants independently increased messenger RNA delivery and expression ~10-fold, and in a reverse genetics model, the serine-202→arginine (S202R) and arginine-203→methionine (R203M) mutations each produced >50 times as much virus. SC2-VLPs provide a platform for rapid testing of viral variants outside of a biosafety level 3 setting and demonstrate N mutations and particle assembly to be mechanisms that could explain the increased spread of variants, including B.1.617.2 (Delta, which contains the R203M mutation).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2010

Energy Efficiency Opportunities in Highway Lodging Buildings: Development of 50% Energy Savings Design Technology Packages

This paper presents the process, methodology, and assumptions for development of the 50% Energy Savings Design Technology Packages for Highway Lodging Buildings, a design guidance document that provides specific recommendations for achieving 50% energy savings in roadside motels (highway lodging) above the requirements of ANSI/ASHRAE/IESNA Standard 90.1-2004. This 50% solution represents a further step toward realization of the U.S. Department of Energy’s net-zero energy building goal, and go beyond the 30% savings in the Advanced Energy Design Guide series (upon which this work was built). This work can serve as the technical feasibility study for the development of a 50% saving Advanced Energy Design Guide for highway lodging, and thus should greatly expedite the development process. The purpose of this design package is to provide user-friendly design assistance to designers, developers, and owners of highway lodging properties. It is intended to encourage energy-efficient design by providing prescriptive energy-efficiency recommendations for each climate zone that attains the 50% the energy savings target. This paper describes the steps that were taken to demonstrate the technical feasibility of achieving a 50% reduction in whole-building energy use with practical and commercially available technologies. The energy analysis results are presented, indicating the recommended energy-efficient measures achieved a national-weighted average energy savings of 55%, relative to Standard 90.1-2004. The cost-effectiveness of the recommended technology package is evaluated and the result shows an average simple payback of 11.3 years.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
DOE OSTI2017

The Antiviral and Cancer Genomic DNA Deaminase APOBEC3H Is Regulated by an RNA-Mediated Dimerization Mechanism

Human APOBEC3H and homologous single-stranded DNA cytosine deaminases are unique to mammals. These DNA-editing enzymes function in innate immunity by restricting the replication of viruses and transposons. APOBEC3H also contributes to cancer mutagenesis. Here, in this paper, we address the fundamental nature of RNA in regulating human APOBEC3H activities. APOBEC3H co-purifies with RNA as an inactive protein, and RNase A treatment enables strong DNA deaminase activity. RNA-binding-defective mutants demonstrate clear separation of function by becoming DNA hypermutators. Biochemical and crystallographic data demonstrate a mechanism in which double-stranded RNA mediates enzyme dimerization. Additionally, APOBEC3H separation-of-function mutants show that RNA binding is required for cytoplasmic localization, packaging into HIV-1 particles, and antiviral activity. Overall, these results support a model in which structured RNA negatively regulates the potentially harmful DNA deamination activity of APOBEC3H while, at the same time, positively regulating its antiviral activity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the influence of the underlying QM method and charge partitioning scheme on these electrostatic quantities, we analyze over 250 configurations of an acetone solute molecule in five solvents of variable polarity. We find that electric field calculations are highly sensitive to the choice of charge partitioning method. Even among real-space charge schemes, acetone Stark tuning rates differ by up to a factor of 2. Benchmarking computed solvent dipole moments against experimental bulk values, we conclude that the CM5, ADCH, and Hirshfeld-I charge schemes most reliably capture solvent electrostatics and therefore provide a more faithful foundation for computing electric fields. When constructed from these real-space charges, electric fields are nearly insensitive to basis set size and monotonically increase in magnitude with higher Fock exchange. We also demonstrate efficient convergence of QM electrostatics when more distant molecules are represented solely by MM point charges, reducing computational overhead. Leveraging these findings, we demonstrate the use of pyEF to deduce environmental effects on a transition metal complex from a Ga 4 L 6 12– nanocage and quantify the dominant role of organic linkers in orchestrating electrostatic preorganization.

electric fields↗
DOE OSTI2020

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

AI-enabled high-resolution scanning coherent diffraction imaging

Ptychographic imaging is a powerful means of imaging beyond the resolution limits of typical x-ray optics. Capturing recovered images from raw ptychographic data, however, requires the solution of an inverse problem, namely, phase retrieval. Phase retrieval algorithms are computationally expensive, which precludes real-time imaging. In this work, we propose PtychoNN, an approach to solve the ptychography data inversion problem based on a deep convolutional neural network. We demonstrate how the proposed method can be used to predict real-space structure and phase at each scan point solely from the corresponding far-field diffraction data. Our results demonstrate the practical application of machine learning to recover high fidelity amplitude and phase contrast images of a real sample hundreds of times faster than current ptychography reconstruction packages. Furthermore, by overcoming the constraints of iterative model-based methods, we can significantly relax sampling constraints on data acquisition while still producing an excellent image of the sample. Besides drastically accelerating acquisition and analysis, this capability has profound implications for the imaging of dose sensitive, dynamic, and extremely voluminous samples.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

MueLu Multigrid Preconditioning Package

MueLu is intended for the research and development of multigrid algorithms used in the solution of sparse linear systems arising from systems of partial differential equations. The software provides multigrid source code, test programs, and short example programs to demonstrate the various interfaces for creating, accessing, and applying the solvers. MueLu currently provides an implementation of smoothed aggregation algebraic multigrid method and interfaces to many commonly used smoothers. However, the software is intended to be extensible, and new methods can be incorporated easily. MueLu also allows for advanced usage, such as combining multiple methods and segregated solves. The library supports point and block access to matrix data. All algorithms and methods in MueLu have been or will be published in the open scientific literature.

Tuminaro, Raymond↗
DOE OSTI2016

Deep Borehole Field Test Research Activities at LBNL

The goal of the U.S. Department of Energy Used Fuel Disposition’s (UFD) Deep Borehole Field Test is to drill two 5 km large-diameter boreholes: a characterization borehole with a bottom-hole diameter of 8.5 inches and a field test borehole with a bottom-hole diameter of 17 inches. These boreholes will be used to demonstrate the ability to drill such holes in crystalline rocks, effectively characterize the bedrock repository system using geophysical, geochemical, and hydrological techniques, and emplace and retrieve test waste packages. These studies will be used to test the deep borehole disposal concept, which requires a hydrologically isolated environment characterized by low permeability, stable fluid density, reducing fluid chemistry conditions, and an effective borehole seal. During FY16, Lawrence Berkeley National Laboratory scientists conducted a number of research studies to support the UFD Deep Borehole Field Test effort. This work included providing supporting data for the Los Alamos National Laboratory geologic framework model for the proposed deep borehole site, conducting an analog study using an extensive suite of geoscience data and samples from a deep (2.5 km) research borehole in Sweden, conducting laboratory experiments and coupled process modeling related to borehole seals, and developing a suite of potential techniques that could be applied to the characterization and monitoring of the deep borehole environment. The results of these studies are presented in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1972

Inflight maintenance - Design for the future.

Extensive studies in the field of in-flight maintenance are reviewed. The progress made in this technology, and the design considerations essential for meeting the constraints imposed by a manned space mission lasting several years are outlined. Concepts for the design and packaging of maintainable systems are described. The requirement of full redundancy, with capability to perform in-flight maintenance, to provide reliability in long-duration missions is demonstrated from a reliability analysis.

Descamp, V. A.↗
NASA NTRS1976

Test program for transmitter experiment package and heat pipe system for the communications technology satellite

The test program is described for the 200 watt transmitter experiment package and the variable conductance heat pipe system which are components of the high-power transponder aboard the Communications Technology Satellite. The program includes qualification tests to demonstrate design adequacy, acceptance tests to expose latent defects in flight hardware, and development tests to integrate the components into the transponder system and to demonstrate compatibility.

Depauw, J. F.↗
NASA NTRS1984

NASA applications for acousto-optic spectrometers

Small, compact, and rugged IF spectrometers are needed in high resolution heterodyne receivers designed for a new generation of space-borne telescopes planned for the next decade. Acousto-optic Spectrometers (AOS) promise to provide the necessary bandwidth and resolution in a package which is compact, power efficient, and ruggedized for space applications. Sensitivity, linearity, and stability are the primary goals of an astronomical receiver and these features must be demonstrated in order for an AOS to be accepted in place of more conventional RF or digital technology.

Chin, G.↗
NASA NTRS2006

Wireless Command-and-Control of UAV-Based Imaging LANs

Dual airborne imaging system networks were operated using a wireless line-of-sight telemetry system developed as part of a 2002 unmanned aerial vehicle (UAV) imaging mission over the USA s largest coffee plantation on the Hawaiian island of Kauai. A primary mission objective was the evaluation of commercial-off-the-shelf (COTS) 802.11b wireless technology for reduction of payload telemetry costs associated with UAV remote sensing missions. Predeployment tests with a conventional aircraft demonstrated successful wireless broadband connectivity between a rapidly moving airborne imaging local area network (LAN) and a fixed ground station LAN. Subsequently, two separate LANs with imaging payloads, packaged in exterior-mounted pressure pods attached to the underwing of NASA's Pathfinder-Plus UAV, were operated wirelessly by ground-based LANs over independent Ethernet bridges. Digital images were downlinked from the solar-powered aircraft at data rates of 2-6 megabits per second (Mbps) over a range of 6.5 9.5 km. An integrated wide area network enabled payload monitoring and control through the Internet from a range of ca. 4000 km during parts of the mission. The recent advent of 802.11g technology is expected to boost the system data rate by about a factor of five.

Herwitz, Stanley↗
DOE OSTI2011

Generic Repository Concepts and Thermal Analysis for Advanced Fuel Cycles

The current posture of the used nuclear fuel management program in the U.S. following termination of the Yucca Mountain Project, is to pursue research and development (R&D) of generic (i.e., non-site specific) technologies for storage, transportation and disposal. Disposal R&D is directed toward understanding and demonstrating the performance of reference geologic disposal concepts selected to represent the current state-of-the-art in geologic disposal. One of the principal constraints on waste packaging and emplacement in a geologic repository is management of the waste-generated heat. This paper describes the selection of reference disposal concepts, and thermal management strategies for waste from advanced fuel cycles. A geologic disposal concept for spent nuclear fuel (SNF) or high-level waste (HLW) consists of three components: waste inventory, geologic setting, and concept of operations. A set of reference geologic disposal concepts has been developed by the U.S. Department of Energy (DOE) Used Fuel Disposition Campaign, for crystalline rock, clay/shale, bedded salt, and deep borehole (crystalline basement) geologic settings. We performed thermal analysis of these concepts using waste inventory cases representing a range of advanced fuel cycles. Concepts of operation consisting of emplacement mode, repository layout, and engineered barrier descriptions, were selected based on international progress and previous experience in the U.S. repository program. All of the disposal concepts selected for this study use enclosed emplacement modes, whereby waste packages are in direct contact with encapsulating engineered or natural materials. The encapsulating materials (typically clay-based or rock salt) have low intrinsic permeability and plastic rheology that closes voids so that low permeability is maintained. Uniformly low permeability also contributes to chemically reducing conditions common in soft clay, shale, and salt formations. Enclosed modes are associated with temperature constraints that limit changes to the encapsulating materials, and they generally have less capacity to dissipate heat from the waste package and its immediate surroundings than open modes such as that proposed for a repository at Yucca Mountain, Nevada. Open emplacement modes can be ventilated for many years prior to permanent closure of the repository, limiting peak temperatures both before and after closure, and combining storage and disposal functions in the same facility. Open emplacement modes may be practically limited to unsaturated host formations, unless emplacement tunnels are effectively sealed everywhere prior to repository closure. Thermal analysis of disposal concepts and waste inventory cases has identified important relationships between waste package size and capacity, and the duration of surface decay storage needed to meet temperature constraints. For example, the choice of salt as the host medium expedites the schedule for geologic disposal by approximately 50 yr (other factors held constant) thereby reducing future reliance on surface decay storage. Rock salt has greater thermal conductivity and stability at higher temperatures than other media considered. Alternatively, the choice of salt permits the use of significantly larger waste packages for SNF. The following sections describe the selection of reference waste inventories, geologic settings, and concepts of operation, and summarize the results from the thermal analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

MueLu Multigrid Preconditioning Package

MueLu is intended for the research and development of multigrid algorithms used in the solution of sparse linear systems arising from systems of partial differential equations. The software provides multigrid source code, test programs, and short example programs to demonstrate the various interfaces for creating, accessing, and applying the solvers. MueLu currently provides an implementation of smoothed aggregation algebraic multigrid method and interfaces to many commonly used smoothers. However, the software is intended to be extensible, and new methods can be incorporated easily. MueLu also allows for advanced usage, such as combining multiple methods and segregated solves. The library supports point and block access to matrix data. All algorithms and methods in MueLu have been or will be published in the open scientific literature.

Source record↗
DOE OSTI2019

Evaluation of Aluminum-clad Spent Nuclear Fuel during Drying and Dry Storage

The DOE SNF Working Group ASNF Subgroup and the U.S. Nuclear Waste Technical Review Board have identified knowledge gaps regarding the management of aluminum-clad spent nuclear fuel (ASNF).[1, 2] The objectives of this research are to observe, sample and analyze the nature of aluminum surface corrosion and corrosion layer chemistry relevant to the ASNF performance over the duration of the dry storage segment of the fuel life cycle. The primary goal is to build an understanding of ASNF behavior, from reactor service and wet storage through drying and dry storage, with parallel testing of surrogate materials. The premise is that residual water affiliated with the aluminum oxide from corrosion during reactor service and wet storage, continues to influence ASNF performance during dry storage, and that even after successful drying the surface conditions of ASNF have yet to be satisfactorily characterized. The initial scope collected and analyzed specimens from irradiated non-fuel components of aluminum-clad Advanced Test Reactor (ATR) fuel elements that are routinely removed at the end of reactor service life. Techniques have been developed for remote material sampling from ATR elements from vented dry storage at the Irradiated Fuel Storage Facility (IFSF). These techniques involve 1) nipping off a small corner of the aluminum near where the end box had been removed and 2) scraping the exterior (non-fueled) plate surface to collect an oxide sample. This second effort targets ATR elements expected to have seen the longest residence in storage, both in the CPP-603 pool (with poor water quality) and in dry storage at IFSF, within the fuel handling scheduled to consolidate ATR at IFSF and receive the remaining inventory at CPP-666. Follow on work has been proposed to nip corners and collect scrapings immediately following ATR fuel drying, before placement in dry storage. Sample analysis will use multiple techniques to understand the chemical composition and morphology of the surface oxides. A simultaneous effort is progressing to develop surrogate materials to enable rigorous controlled experiments. Consistently produced, these surrogate materials can then be used to demonstrate limitations inherent to remote sampling and to validate performance models under relevant constraints. The combined efforts will substantiate ASNF performance and fuel management decisions regarding drying and packaging over a more complete range of life cycle conditions. [1] DOE Spent Nuclear Fuel Working Group, Aluminum-Clad Spent Nuclear Fuel: Technical Considerations and Challenges for Extended (>50 Years) Dry Storage, DOE/ID RPT#: 1575, prepared by Aluminum-Clad SNF Sub Working Group, June 2017. [2] U.S. Nuclear Waste Technical Review Board, Management and Disposal of U.S. Department of Energy Spent Nuclear Fuel, A Report to the United States Congress and the Secretary of Energy, December 2017, p. 143.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Progress on Optimizing Wind Farms and Rotor Designs Using Adjoints

Modern wind plants are increasingly tasked with multiple performance objectives. In addition to designing plants that maximize power output and minimize the levelized cost of energy (LCOE), the design and operation of wind plants is increasingly influenced by challenges regarding grid integration of variable generation renewables. This places a growing emphasis on making wind plants more controllable and predictable. WindSE is a Reynolds-averaged Navier-Stokes (RANS) model designed around analytical gradient and adjoint methods, with the ability to capture terrain-induced effects, as shown in Figure 1. The recent addition of an unsteady solver with an actuator line method (ALM) and ongoing work to enable massively parallel optimizations gives it a unique niche to explore coupled plant-level controls and design problems. This code is an open source python package built on the FEniCS framework that utilizes fast, parallel PETSc solvers to model fluid flow throughout wind-farm scale domains. Two recent studies performed using WindSE demonstrate the capability to optimize under a wide variety of flow conditions and objective functions. In the first, we present an optimization focused on modifying the layout of a wind farm with a fixed number of turbines for maximum total power output [1]. This study highlights the ability to quickly perform simulations using the steady Navier-Stokes solver combined with rotors represented as actuator disks while also stressing the importance of capturing terrain-induced effects. Gradient-based optimization using the RANS equations is viable due to the inclusion of efficiently computed adjoint derivatives. We interpret the physical results of the optimal layout and also discuss the computational cost of scaling to larger problems. In the second study, we present the capabilities of the unsteady Navier-Stokes solver, where rotor-blade profiles represented by actuator lines are optimized to enhance wake steering effects and overall power production [2]. We quantify the wind plant performance gains obtained from this type of simultaneous control co-design optimization as compared to optimizing the blade design and yaw independently. Figure 2 shows the differences between a baseline two-turbine system and an optimized system where we fine-tune the blade chord profile. Results and challenges from each study are quickly summarized and used to motivate the current development efforts within WindSE. Current and future work is focused on enabling higher-resolution studies with more degrees of freedom through parallelization of both the simulation and optimization algorithms. We present benchmarking results to show that WindSE performs well in both weak- and strong-scaling tests and further demonstrate that the optimizer obtains the same convergence rates in both shared- and distributed-memory environments. Using larger wind farms, we can study deep-array effects within an optimization context, allowing the use of objective functions that have been previously unstudied. As an example, we present ongoing work on a blockage metric which characterizes the loss of available kinetic energy due to wake effects from multiple upstream turbines.

adjoint optimization↗