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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

From lab to lamp: Understanding downconverter degradation in LED packages

Downconverters, primarily inorganic phosphors, are critical components in white solid-state LED-based lighting and liquid crystal display backlights. Research efforts have led to a fundamental understanding of a downconverter's absorption, photoluminescence, and efficiency as a function of composition, structure, and processing conditions. However, considerably less work has focused on the reliability of phosphors once they are incorporated into LED packages. Solving these issues is often the final step before the commercialization of new materials, but the significant resources and time required to evaluate and mitigate materials failure are rarely discussed in the literature. In this Perspective, we discuss the need for conducting downconverter reliability testing and the potential of accelerating, screening, and understanding downconverter failure modes. Our focus highlights the mechanisms of failure and discusses how this influences materials selection and the design of different LED packages. We also stress the potential for accelerated reliability testing protocols and note the potential role first-principles calculations and data-driven models could play in establishing the compositional-processing trends for different aspects of downconverter reliability. In conclusion, we close with possible research directions that could improve downconverter reliability and emphasize the importance of assessing a material's (chemical) stability where multiple manufacturing and processing steps can dictate system performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

All-electron APW+ lo calculation of magnetic molecules with the SIRIUS domain-specific package

We report APW+lo (augmented plane wave plus local orbital) density functional theory (DFT) calculations of large molecular systems using the domain specific SIRIUS multi-functional DFT package. The APW and FLAPW (full potential linearized APW) task and data parallelism options and the advanced eigen-system solver provided by SIRIUS can be exploited for performance gains in ground state Kohn–Sham calculations on large systems. This approach is distinct from our prior use of SIRIUS as a library backend to another APW+lo or FLAPW code. We benchmark the code and demonstrate performance on several magnetic molecule and metal organic framework systems. We show that the SIRIUS package in itself is capable of handling systems as large as a several hundred atoms in the unit cell without having to make technical choices that result in the loss of accuracy with respect to that needed for the study of magnetic systems.

Chemistry↗
DOE OSTI2025

Packaged delivery of CRISPR–Cas9 ribonucleoproteins accelerates genome editing

Effective genome editing requires a sufficient dose of CRISPR–Cas9 ribonucleoproteins (RNPs) to enter the target cell while minimizing immune responses, off-target editing, and cytotoxicity. Clinical use of Cas9 RNPs currently entails electroporation into cells ex vivo, but no systematic comparison of this method to packaged RNP delivery has been made. Here we compared two delivery strategies, electroporation and enveloped delivery vehicles (EDVs), to investigate the Cas9 dosage requirements for genome editing. Using fluorescence correlation spectroscopy, we determined that >1300 Cas9 RNPs per nucleus are typically required for productive genome editing. EDV-mediated editing was >30-fold more efficient than electroporation, and editing occurs at least 2-fold faster for EDV delivery at comparable total Cas9 RNP doses. We hypothesize that differences in efficacy between these methods result in part from the increased duration of RNP nuclear residence resulting from EDV delivery. Our results directly compare RNP delivery strategies, showing that packaged delivery could dramatically reduce the amount of CRISPR–Cas9 RNPs required for experimental or clinical genome editing.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Design of an Emittance Compensation Superconducting Magnet Package for LCLS-II-HE's SRF Photo-Injector

An SRF photo-injector (low frequency, quarter-wave resonator plus emittance compensation magnet) is planned for LCLS-II-HE as it can provide a higher cathode gradient and better electron beam quality than other types of CW electron guns. The magnet package is located immediately downstream of the SRF cavity, and incorporates a solenoid doublet, bucking coils for reduction of the fringe field, normal/skew quadrupoles and horizontal/vertical dipoles. All the magnets are wound of NbTi wire and operate in liquid helium environment. The solenoid package is located inside the SRF gun cryomodule. Design considerations include space limitations, optimal emittance compensation, the magnetic field limits in the superconducting wire and quench protection. The solenoid coils must provide a peak excitation > 25 kgauss 2 ·cm, a fringe field < 20 gauss at the wall of the SRF cavity, an integrated dipole field < 90 gauss·cm and an integrated quadrupole field < 10 gauss. As a result, a genetic algorithm was used to optimize the solenoid design. Correction dipoles and quadrupoles were designed using coil dominated Walstrom style coils.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

PoolDilutionR : An R package for easy optimization of isotope pool dilution calculations

Abstract Isotopic pool dilution is a powerful approach to quantify gross biogeochemical transformation rates, but remains seldom used despite its potential. To facilitate broader implementation of pool dilution methods, we present a user‐friendly R package that optimizes gross production and consumption rates (and optionally fractionation constants as well) based on standard pool dilution time series data. This package features extensive documentation and example analyses, and is easily integrated into analytical pipelines. With this open‐source tool, the biogeochemistry community will be able to readily apply isotope pool dilution to a wide range of processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Generalized analytical and numerical modeling of optical second harmonic generation in anisotropic crystals and complex heterostructures using #SHAARP package

Optical second harmonic generation (SHG) is a nonlinear optical effect widely used for nonlinear optical microscopy and laser frequency conversion. The closed-form analytical solution of the nonlinear optical responses is essential for evaluating the optical responses of new materials whose optical properties are unknown a priori. Many approximations have therefore been employed in the existing analytical approaches, such as slowly varying approximation, weak reflection of the nonlinear polarization, transparent medium, high crystallographic symmetry, Kleinman symmetry, easy crystal orientation along a high-symmetry direction, phase matching conditions and negligible interference among nonlinear waves, which may lead to large errors in the reported material properties. To avoid these approximations, here we have developed an open-source package named Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP) for single interface (si) and in multilayers (ml) for homogeneous crystals. The reliability and accuracy are established by experimentally benchmarking with both the SHG polarimetry and Maker fringes predicted from the package using standard materials. SHAARP.si and SHAARP.ml are available through GitHub https://github.com/Rui-Zu/SHAARP and https://github.com/bzw133/SHAARP.ml, respectively.

complex systems↗
DOE OSTI2020

TuckerMPI: A Parallel C++/MPI Software Package for Large-scale Data Compression via the Tucker Tensor Decomposition

With this study, our goal is compression of massive-scale grid-structured data, such as the multi-terabyte output of a high-fidelity computational simulation. For such data sets, we have developed a new software package called TuckerMPI, a parallel C++/MPI software package for compressing distributed data. The approach is based on treating the data as a tensor, i.e., a multidimensional array, and computing its truncated Tucker decomposition, a higher-order analogue to the truncated singular value decomposition of a matrix. The result is a low-rank approximation of the original tensor-structured data. Compression efficiency is achieved by detecting latent global structure within the data, which we contrast to most compression methods that are focused on local structure. In this work, we describe TuckerMPI, our implementation of the truncated Tucker decomposition, including details of the data distribution and in-memory layouts, the parallel and serial implementations of the key kernels, and analysis of the storage, communication, and computational costs. We test the software on 4.5 and 6.7 terabyte data sets distributed across 100 s of nodes (1,000 s of MPI processes), achieving compression ratios between 100 and 200,000×, which equates to 99--99.999% compression (depending on the desired accuracy) in substantially less time than it would take to even read the same dataset from a parallel file system. Moreover, we show that our method also allows for reconstruction of partial or down-sampled data on a single node, without a parallel computer so long as the reconstructed portion is small enough to fit on a single machine, e.g., in the instance of reconstructing/visualizing a single down-sampled time step or computing summary statistics. The code is available at https://gitlab.com/tensors/TuckerMPI.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Tapsolver: A Python Package For The Simulation And Analysis Of Tap Reactor Experiments

TAPsolver is a python package, which automates TAP simulation and analysis routines. TAPsolver is built around the python packages FEniCS and Dolfin-Adjoint, which help take advantage of model adjoints to provide automatic derivatives. TAPsolver is flexible, with reaction mechanisms and rate constants that can be set through input files that allow users to take advantage of the different functionalities, which include sensitivity analyses, parameter optimization and uncertainty quantification.

Yonge, Adam↗
DOE OSTI2021

Deep-Lynx-Python-Package

This software is a python package that interacts with the Application Programming Interface (API) suite provided by Deep Lynx. A python codebase may import this package in order to have access to these methods for communicating with a Deep Lynx instance.

Browning, JerenM↗
DOE OSTI2020

Deep Lynx Javascript Package

This software is a JavaScript package that interacts with the Application Programming Interface (API) suite provided by Deep Lynx. A JavaScript or TypeScript codebase may import this package in order to have access to these methods for communicating with a Deep Lynx instance.

Browning, JerenM↗
DOE OSTI2022

Python catemis package for DARHT Axis-II Dispenser-Cathode Emissivity and Temperature Analysis

The catemis python package includes the analysis methods used in paper "DARHT Axis-II Dispenser-Cathode Emissivity and Temperature", which was presented at the 2021 Weapons Engineering Symposium and Journal (WESJ) hosted by Los Alamos National Laboratory. The paper (LA-UR-21-25647) and presentation (LA-UR-21-28231) report on a temperature and emissivity model that has been developed and applied to data from diagnostics used to measure the surface temperature of the DARHT Axis-II hot dispenser cathode over more than a decade of operation. The catemis package provides all the methods used in reporting these results along with the data files used to create the plots and tables in the paper. This includes methods for loading and processing FAR spectral pyrometer data along with methods for temperature calibration of cathode images.

Koglin, Jason↗
DOE OSTI2023

Neural Network Export Package (nexport) v0.1.0

nexport is a lightweight python 3 package which enables neural network developers to export the weights and biases of trained networks to useful file types. It provides I/O support for applications which require specific data types for instantiating neural networks in various inference environments. It was initially developed to support exporting to the data structure used by 'inference-engine', a Fortran inference package.

Welsman, Jordan↗
DOE OSTI2024

thevenin: An Equivalent Circuit Modeling Package [SWR-24-132]

This package is a wrapper for the well-known Thevenin equivalent circuit model for simulating battery behavior with a focus on ease of use. The model is comprised of a single series resistor followed by any number of parallel RC pairs. The package includes an intuitive "experiment" interface, which simplifies the programming of constant or dynamic current, voltage, and/or power-driven loads, making it ideal for a wide range of applications, from basic tests to complex simulations. It also supports state-of-charge (SOC) and temperature-dependent properties, allowing the model to be more easily calibrated against real cells.

Randall, Corey↗
DOE OSTI2025

Dtc Commercialization Software Package

This code is the complete software and firmware components supporting DTC model radios H2 and BluSDR6. This software package contains all the hardware boot up code/config files(BSP), user space Linux code (Web, Network, MAC (media access control) & drivers), the field programable gate array HDL (hardware description language) code and the build environment to compile and organize these components together to work in the aforementioned radios. Additional details of these components are as follows: • Hardware support components o Board support package and configuration files o uBoot • Linux Components: o The web components include the user interface for setup, configuration, and status components of the system. o Vulture code configures the radio’s IP network, configures radio parameters and runs the MAC layer of the radio. • The Field Programmable Gate Array HDL contains hardware drivers, interface logic to go between the software to the physical layer and the radio hardware as well as the logic for the physical layer of the radio. • Build environment includes compilers and config files that compile and organize all the other components to be able to be run on the radios.

Loera, Jose [Idaho National Laboratory (INL), Idah↗
DOE OSTI2025

pyAXEAP1-GUI package

SF-25-076 pyAXEAP1-GUI package is an X-ray emission spectroscopy (XES) data analysis package in the Python language. It can transfer the collected images from a 2D detector into spectra and display XES and RXES data as 3Dimages, 2D images and 1D profiles.

Berno, Alexander↗
DOE OSTI2020

The ARM Data-oriented Metrics and Diagnostics Package for Climate Models - A New Tool for Evaluating Climate Models with Field Data

The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program User Facility produces ground-based long-term continuous unique measurements for atmospheric state, precipitation, turbulent fluxes, radiation, aerosol, cloud and the land surface, which are collected at multiple sites. These comprehensive datasets have been widely used to calibrate climate models and are proven to be invaluable for climate model development and improvement. This article introduces an evaluation package to facilitate the use of ground-based ARM measurements in climate model evaluation. The ARM data-oriented metrics and diagnostics package (ARM-DIAGS) includes both ARM observational datasets and a Python-based analysis toolkit for computation and visualization. The observational datasets are compiled from multiple ARM data products and specifically tailored for use in climate model evaluation. In addition, ARM-DIAGS also includes simulation data from models participating the Coupled Model Inter-comparison Project (CMIP), which will allow climate-modeling groups to compare a new, candidate version of their model to existing CMIP models. The analysis toolkit is designed to make the metrics and diagnostics quickly available to the model developers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Evaluating Climate Models with the CLIVAR 2020 ENSO Metrics Package

El Niño–Southern Oscillation (ENSO) is the dominant mode of interannual climate variability on the planet, with far-reaching global impacts. It is therefore key to evaluate ENSO simulations in state-of-the-art numerical models used to study past, present, and future climate. Recently, the Pacific Region Panel of the International Climate and Ocean: Variability, Predictability and Change (CLIVAR) Project, as a part of the World Climate Research Programme (WCRP), led a community-wide effort to evaluate the simulation of ENSO variability, teleconnections, and processes in climate models. The new CLIVAR 2020 ENSO metrics package enables model diagnosis, comparison, and evaluation to 1) highlight aspects that need improvement; 2) monitor progress across model generations; 3) help in selecting models that are well suited for particular analyses; 4) reveal links between various model biases, illuminating the impacts of those biases on ENSO and its sensitivity to climate change; and to 5) advance ENSO literacy. By interfacing with existing model evaluation tools, the ENSO metrics package enables rapid analysis of multipetabyte databases of simulations, such as those generated by the Coupled Model Intercomparison Project phases 5 (CMIP5) and 6 (CMIP6). The CMIP6 models are found to significantly outperform those from CMIP5 for 8 out of 24 ENSO-relevant metrics, with most CMIP6 models showing improved tropical Pacific seasonality and ENSO teleconnections. Only one ENSO metric is significantly degraded in CMIP6, namely, the coupling between the ocean surface and subsurface temperature anomalies, while the majority of metrics remain unchanged.

54 ENVIRONMENTAL SCIENCES↗