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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A simple laser locking system based on a field-programmable gate array

Frequency stabilization of laser light is crucial in both scientific and industrial applications. Technological developments now allow analog laser stabilization systems to be replaced with digital electronics such as field-programmable gate arrays, which have recently been utilized to develop such locking systems. We have developed a frequency stabilization system based on a field-programmable gate array, with emphasis on hardware simplicity, which offers a user-friendly alternative to commercial and previous home-built solutions. Frequency modulation, lock-in detection, and a proportional-integral-derivative controller are programmed on the field-programmable gate array and only minimal additional components are required to frequency stabilize a laser. The locking system is administered from a host-computer which provides comprehensive, long-distance control through a versatile interface. Various measurements were performed to characterize the system. The linewidth of the locked laser was measured to be 0.7 ± 0.1 MHz with a settling time of 10 ms. The system can thus fully match laser systems currently in use for atom trapping and cooling applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Next-generation tunnel FETs: exploring material perspectives and areal tunneling configurations

The end of Dennard scaling, which facilitated proportional increases in computing power without added energy costs until the mid-2000s, has underscored the urgent need for innovative semiconductor devices that can enhance energy efficiency. Tunnel field-effect transistors (TFETs) have emerged as promising candidates to surpass the energy efficiency of conventional metal oxide semiconductor field-effect transistors (MOSFETs). Unlike MOSFETs, which rely on thermionic emission to overcome the source-channel potential barrier, TFETs operate through quantum tunneling, potentially enabling sub-60 mV dec −1 subthreshold swing (SS) for low-voltage operation. However, lateral TFETs have faced challenges in achieving adequate on-state current (I ON ) and a broad SS operation window, limiting their practical utility. This review article advocates for areal TFETs, which utilize face-to-face tunnel junctions that ideally offer step-function current turn-on characteristics and allow I ON to scale with device area rather than width. We highlight recent advancements in integrating 2D materials into tunneling structures, which could facilitate efficient band-to-band tunneling through atomically thin layers, while addressing challenges of gate field screening. We then discuss the nearer-term prospects of epitaxial areal TFETs comprising III–V compound semiconductors and group-IV semiconductors based on recent experimental progress. The review examines both quantum mechanical and semiclassical modeling approaches for TFETs, including techniques to reduce the computational complexity. The article delves into ongoing challenges in material synthesis, interface engineering, device fabrication, and integration pathways, concluding with recommendations for future research directions to overcome the fundamental power density limitations of conventional transistor technology.

2D materials↗
DOE OSTI2017

Absorption spectrum of a two-level system subjected to a periodic pulse sequence

We investigate how the quantum control of a two-level system (TLS) coupled to photons can modify and tune the TLS’s photon absorption spectrum. Tuning and controlling the emission and the absorption is of much interest e.g. for the development of efficient interfaces between stationary and flying qubits in modern architectures for quantum computation and quantum communication. We consider the periodic pulse control, where the TLS is subjected to a periodic sequence of the near-resonant Rabi driving pulses, each pulse implementing a 180° rotation. For small inter-pulse delays, the absorption spectrum features a pronounced peak of stimulated emission at the pulse frequency, as well as equidistant satellite peaks with smaller spectral weights. As long as the detuning between the carrier frequency of the driving and the TLS transition frequency remains moderate, this spectral shape shows little change. Therefore, the quantum control allows shifting the absorption peak to a desired position, and locks the absorption peak to the carrier frequency of the driving pulses. Detailed description of the spectrum, and its evolution as a function time, the inter-pulse spacing and the detuning, is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Partitioned Coupling for Structural Acoustics

Here, we expand the second-order fluid–structure coupling scheme of Farhat et al. (1998, “Load and Motion Transfer Algorithms for 19 Fluid/Structure Interaction Problems With Non-Matching Discrete Interfaces: Momentum and Energy Conservation, Optimal Discretization and Application to Aeroelasticity,” Comput. Methods Appl. Mech. Eng., 157(1–2), pp. 95–114; 2006, “Provably Second-Order Time-Accurate Loosely-Coupled Solution Algorithms for Transient Nonlinear Computational Aeroelasticity,” Comput. Methods Appl. Mech. Eng., 195(17), pp. 1973–2001) to structural acoustics. The staggered structural acoustics solution method is demonstrated to be second-order accurate in time, and numerical results are compared to a monolithically coupled system. The partitioned coupling method is implemented in the Sierra Mechanics software suite, allowing for the loose coupling of time domain acoustics in SIERRA/SD to structural dynamics ( SIERRA/SD ) or solid mechanics ( SIERRA/SD ). The coupling is demonstrated to work for nonconforming meshes. Results are verified for a one-dimensional piston, and the staggered and monolithic results are compared to an exact solution. Huang, H. (1969, “Transient Interaction of Plane Acoustic Waves With a Spherical Elastic Shell,” J. Acoust. Soc. Am., 45(3), pp. 661–670) sphere scattering problem with a spherically spreading acoustic load demonstrates parallel capability on a complex problem. Our numerical results compare well for a bronze plate submerged in water and sinusoidally excited (Fahnline and Shepherd, 2017, “Transient Finite Element/Equivalent Sources Using Direct Coupling and Treating the Acoustic Coupling Matrix as Sparse,” J. Acoust. Soc. Am., 142(2), pp. 1011–1024).

42 ENGINEERING↗
DOE OSTI2022

Towards Superior Software Portability with SHAD and HPX C++ Libraries

As hardware architectures and software stacks complexity grows, development productivity, performance and software portability, quickly evolve from desirable features to actual needs. SHAD, the Scalable High-performance Algorithms and Data-structures C++ library is designed to mitigate these issues: it provides general purpose building blocks as well as high-level custom utilities, and offers a shared-memory programming abstraction which facilitates the programming of complex systems, scaling up to High Performance Computing clusters. SHAD’s portability is achieved through an abstract runtime interface, which decouples the upper layers of the library and hides the low level details of the underlying architecture. This layer enables SHAD to interface with different runtime/threading systems, e.g. Intel TBB and Global Memory and Threading (GMT). However, current backends targeting distributed systems, rely on a centralized controller which may possibly limit scalability up to hundreds of nodes and creates a network hot spot due to all to one communication for synchronization, and possibly resulting in degraded performance at high process counts. In this research, we explore HPX, the C++ standard library for parallelism and concurrency, as an additional backend in support of the SHAD library, and present the methodologies in support of local and remote task executions in SHAD with respect to HPX. Finally, we evaluate the proposed system by comparing against existing backends of SHAD and analyzing their performance on C++ Standard Template Library algorithms.

Wu, Nanmiao↗
DOE OSTI2015

Digital Image Correlation Engine v.3.0

DICe is an open source digital image correlation (DIC) tool intended for use as a module in an external application or as a standalone analysis code. It's primary capability is computing full-field displacements and strains from sequences of digital These images are typically of a material sample undergoing a materials characterization experiment, but DICe is also useful for other applications (for example, trajectory tracking). DICe is machine portable (Windows, Linux and Mac) and can be effectively deployed on a high performance computing platform. Capabilities from DICe can be invoked through a library interface, via source code integration of DICe classes or through a graphical user interface.

Turner, Dan↗
DOE OSTI2015

Energy Materials Center at Cornell: Final Report

The mission of the Energy Materials Center at Cornell (emc 2 ) was to achieve a detailed understanding, via a combination of synthesis of new materials, experimental and computational approaches, of how the nature, structure, and dynamics of nanostructured interfaces affect energy conversion and storage with emphasis on fuel cells, batteries and supercapacitors. Our research on these systems was organized around a full system strategy for; the development and improved performance of materials for both electrodes at which storage or conversion occurs; understanding their internal interfaces, such as SEI layers in batteries and electrocatalyst supports in fuel cells, and methods for structuring them to enable high mass transport as well as high ionic and electronic conductivity; development of ion-conducting electrolytes for batteries and fuel cells (separately) and other separator components, as needed; and development of methods for the characterization of these systems under operating conditions (operando methods) Generally, our work took industry and DOE report findings of current materials as a point of departure to focus on novel material sets for improved performance. In addition, some of our work focused on studying existing materials, for example observing battery solvent degradation, fuel cell catalyst coarsening or monitoring lithium dendrite growth, employing in operando methods developed within the center.

08 HYDROGEN↗
DOE OSTI2017

Maxdose-SR and popdose-SR routine release atmospheric dose models used at SRS

MAXDOSE-SR and POPDOSE-SR are used to calculate dose to the offsite Reference Person and to the surrounding Savannah River Site (SRS) population respectively following routine releases of atmospheric radioactivity. These models are currently accessed through the Dose Model Version 2014 graphical user interface (GUI). MAXDOSE-SR and POPDOSE-SR are personal computer (PC) versions of MAXIGASP and POPGASP, which both resided on the SRS IBM Mainframe. These two codes follow U.S. Nuclear Regulatory Commission (USNRC) Regulatory Guides 1.109 and 1.111 (1977a, 1977b). The basis for MAXDOSE-SR and POPDOSE-SR are USNRC developed codes XOQDOQ (Sagendorf et. al 1982) and GASPAR (Eckerman et. al 1980). Both of these codes have previously been verified for use at SRS (Simpkins 1999 and 2000). The revisions incorporated into MAXDOSE-SR and POPDOSE-SR Version 2014 (hereafter referred to as MAXDOSE-SR and POPDOSE-SR unless otherwise noted) were made per Computer Program Modification Tracker (CPMT) number Q-CMT-A-00016 (Appendix D). Version 2014 was verified for use at SRS in Dixon (2014).

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Modeling, Performance Assessment, and Nodal Data Analysis of TRISO-Fueled Systems with Shift

This technical report documents several enhancements to the Shift Monte Carlo (MC) code under the US Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in fiscal year (FY) 2022. Performance enhancements were added to Shift specifically for tristructural isotropic (TRISO)–fueled reactor systems and guided based on performance analysis in FY 2021. For the pebble performance model developed in previous studies, the runtime improved by ~ 91× compared to the original model and ~ 2× compared to the user-optimized model. Compared to Serpent, Shift is ~ 3× slower if Serpent delta-tracking is enabled but ~ 2× faster when delta-tracking is disabled. The multigroup cross section generation was improved through simplifying tally input definitions, porting several post-processing tally operations from Python scripts into the Shift code base, and accounting for production reactions in the scattering multiplicity. Progress was also made on two emerging capabilities: (1) the development of Titan (a Shift reactor physics user interface) and (2) initial investigation into path-length tallies for computing multigroup scattering matrices.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

CACTI Radar b1 Processing: Corrections, Calibrations, and Processing Report

The U.S. Department of Energy’s (DOE) Atmospheric Radiation Measurement (ARM) user facility deployed a large number of instruments to a region nearby the Sierra de Córdobas mountains in Argentina as part of the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign (1). During this campaign, four radars were installed at a site outside of Villa Yacanto as shown in Figure 1. As part of a post-campaign effort to improve the usability of these data, a significant activity was undertaken towards the calibration, correction, and improvement of the data quality of these radar datastreams. This process in ARM nomenclature is referred to as generating a “b1” datastream. While these “b1” standards may imply different corrections or standards for various ARM instruments, for radars it refers to a datastream that has been calibrated (and cross-calibrated), including a serious effort to deliver the highest-quality (well-characterized) data possible. This report details (i) the status/quality of the original “a1” (raw) data, (ii) the corrections and calibrations that are applied to generate these b1 datastreams, (iii) the details of the applied algorithms and how radar offset/calibration numbers were determined for the eventual corrections, and (iv) the new and flexible plug-in-based processing system designed during CACTI for radar b1 activities (current, future) that interfaces with ARM’s Data Integrator (ADI) and high-performance computing (HPC) system.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

GridKit

GridKit is a software development kit for interfacing power systems and power grid application software with high performance computing (HPC) libraries developed at National Labs and academia. It is also intended as interoperability layer between different numerical libraries. GridKit is not a standalone application, but comes with a suite of test examples illustrating possible usage.

Peles, Slaven↗
DOE OSTI2025

Multi-scale modeling of wastage layer formation in metallic fuel cladding

Fuel-cladding chemical interaction (FCCI) is a major concern for U-Zr metallic fuels' performance, primarily due to the formation of a brittle layer (wastage) in the cladding. This brittle layer, resulting from intermetallic compounds between cladding constituents Fe, Cr, and lanthanide fission products, significantly impacts the cladding's mechanical integrity. Recent efforts focus on developing a mechanistic modeling framework to understand lanthanide production, transport to the fuel-cladding interface, and phase transformation to intermetallic phases. A multi-scale computational approach has been used to calculate lanthanide transport rates, with atomistic calculations determining Nd diffusivities through the solid fuel matrix and along pore surfaces. These diffusivities inform a mesoscale model to determine an effective diffusion coefficient, accounting for porosity and infiltration with bond sodium. This effective diffusivity is used in engineering-scale simulations via the BISON fuel performance code, which has been validated against EBR-II and FFTF reactor experiments.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Supporting Simulation Families in Nuclear Reactor Workflows SBIR Phase I. Final Scientific/Technical Report

The US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) Toolkit has accelerated both the solutions to existing problems and deployment of new designs for current and advanced reactors. Within the toolkit, there exist various families of simulation tools that target specific aspects of a multi-physics simulation for a nuclear reactor. Tools within a specific family vary in both complexity and fidelity as well as the types of resources they require. To complement the NEAMS effort, the Computational Model Builder (CMB) has been designed to provide a graphical user interface to design and execute nuclear reactor workflows. Previously, we had designed a workflow in CMB to design and prepare for execution a neutronics simulation using DIF3D, a diffusion and transport solver developed at Argonne National Laboratory. For this Phase I effort, we extended CMB’s reactor modeling tools to design and execute a workflow using Proteus-SN, a higher-fidelity transport solver developed at Argonne with more preparatory requirements from the workflow. Furthermore, this workflow was designed to maximize the common features of the two workflows, describing the analogous tasks between the workflows as belonging to a “simulation family”. This perspective facilitates the abstraction of the neutronics simulations to a single bifurcated workflow, allowing the engineer to design a reactor and then choose the appropriate simulation according to his or her needs for fidelity and computational cost.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

cclib 2.0: An updated architecture for interoperable computational chemistry

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots—the formalization of cclib’s intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

ERF: Energy Research and Forecasting Model

High performance computing (HPC) architectures have undergone rapid development in recent years. As a result, established software suites face an ever increasing challenge to remain performant on and portable across modern systems. Many of the widely adopted atmospheric modeling codes cannot fully (or in some cases, at all) leverage the acceleration provided by General-Purpose Graphics Processing Units, leaving users of those codes constrained to increasingly limited HPC resources. Energy Research and Forecasting (ERF) is a regional atmospheric modeling code that leverages the latest HPC architectures, whether composed of only Central Processing Units (CPUs) or incorporating GPUs. ERF contains many of the standard discretizations and basic features needed to model general atmospheric dynamics. The modular design of ERF provides a flexible platform for exploring different physics parameterizations and numerical strategies. ERF is built on a state-of-the-art, well-supported, software framework (AMReX) that provides a performance portable interface and ensures ERF's long-term sustainability on next generation computing systems. This paper details the numerical methodology of ERF, presents results for a series of verification/validation cases, and documents ERF's performance on current HPC systems. The roughly 5× speed up of ERF (using GPUs) over Weather Research and Forecasting (CPUs only) for a 3D squall line test case highlights the significance of leveraging GPU acceleration.

17 WIND ENERGY↗
DOE OSTI2017

Comparative Implementation of High Performance Computing for Power System Dynamic Simulations

Dynamic simulation for transient stability assessment is one of the most important, but intensive, computations for power system planning and operation. Present commercial software is mainly designed for sequential computation to run a single simulation, which is very time consuming with a single processer. The application of High Performance Computing (HPC) to dynamic simulations is very promising in accelerating the computing process by parallelizing its kernel algorithms while maintaining the same level of computation accuracy. This paper describes the comparative implementation of four parallel dynamic simulation schemes in two state-of-the-art HPC environments: Message Passing Interface (MPI) and Open Multi-Processing (OpenMP). These implementations serve to match the application with dedicated multi-processor computing hardware and maximize the utilization and benefits of HPC during the development process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Enabling Efficient Water Splitting with Advanced Materials Designed for High pH Membrane Interface

This project was focused on developing the durable, high-performance materials and interfaces for advanced water splitting, enabling a clear pathway for achieving <$2/Kg H2 (on scale) with efficiency of 43 kWh/kg H 2 via anion exchange membrane (AEM)-based electrolysis. We aimed to advance these final goals via an improved fundamental understanding of both hydrogen and oxygen evolution reactions (HER/OER) leading to novel platinum group metal (PGM)-free catalyst materials in conjunction with critical improvements in membrane and ionomers and gas evolution electrodes with corresponding characterization and testing. Northeastern University (NU) lead this effort focusing on catalyst development and characterization (both in situ and ex situ) while project partners lead improvements in ionomer and membrane materials and will aid in the development of specialized electrode and membrane electrode assemblies. In addition, close collaboration occured with the HydroGEN Energy Materials Network (EMN) National Laboratory consortium including efforts related to use of advanced ionomers, durability protocols and validation of electrolyzer materials (e.g. NREL), multiscale modeling and computation (e.g. LBNL), and molecular dynamics (MD) simulations of the membrane catalyst interface (e.g. SNL). The interactions with HydroGEN included exchange of data and materials as needed to facilitate project success.

08 HYDROGEN↗
DOE OSTI2017

Hierarchical calibration and validation for modeling bench-scale solvent-based carbon capture. Part 1: Non-reactive physical mass transfer across the wetted wall column

A hierarchical model calibration and validation are proposed here for quantifying the confidence level of mass transfer prediction using a computational fluid dynamics (CFD) model, where the solvent-based carbon dioxide (CO 2 ) capture is simulated and the predicted results are compared to the corresponding bench-scale experimental data. Two unit problems with an increasing level of complexity are proposed to break down the complex physical/chemical processes of solvent-based CO 2 capture into relatively simpler problems to separate the effects of physical transport and chemical reaction. This paper focuses on the calibration and validation of the first unit problem, i.e., the CO 2 mass transfer across a falling ethanolamine (MEA) film in the absence of chemical reaction. This problem is investigated both experimentally and numerically using non-reactive nitrous oxide (N 2 O) as a surrogate for CO 2 . To capture motion of the gas-liquid interface, a volume of fluid method is employed with a one-fluid formulation to compute the mass transfer between the two phases. Parallel bench-scale experiments are designed and conducted to validate and calibrate the CFD models using a general Bayesian calibration approach. Two important transport parameters, Henry's constant and gas diffusivity, are calibrated to produce the posterior distributions, which will be used as input for the second unit problem to address the chemical absorption of CO 2 across the MEA falling film, where both mass transfer and chemical reaction are involved. Finally, mass transfer coefficients predicted by CFD are also compared with those predicted by the traditional/empirical correlations under both steady and wavy falling film conditions.

54 ENVIRONMENTAL SCIENCES↗