Search NASA⌕ Search

SEARCH · Search NASA

Results for “Electronics Packaging”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

CERES : a cryo-EM re-refinement system for continuous improvement of deposited models

The field of electron cryomicroscopy (cryo-EM) has advanced quickly in recent years as the result of numerous technological and methodological developments. This has led to an increase in the number of atomic structures determined using this method. Recently, several tools for the analysis of cryo-EM data and models have been developed within the Phenix software package, such as phenix.real_space_refine for the refinement of atomic models against real-space maps. Also, new validation metrics have been developed for low-resolution cryo-EM models. To understand the quality of deposited cryo-EM structures and how they might be improved, models deposited in the Protein Data Bank that have map resolutions of better than 5 Å were automatically re-refined using current versions of Phenix tools. The results are available on a publicly accessible web page (https://cci.lbl.gov/ceres). The implementation of a Cryo-EM Re-refinement System ( CERES ) for the improvement of models deposited in the wwPDB, and the results of the re-refinements, are described. Based on these results, contents are proposed for a `cryo-EM Table 1', which summarizes experimental details and validation metrics in a similar way to `Table 1' in crystallography. The consistent use of robust metrics for the evaluation of cryo-EM models and data should accompany every structure deposition and be reported in scientific publications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Exciplexes are excited-state complexes formed as a result of partial charge transfer from the donor to the acceptor species when one moiety of the donor–acceptor pair is electronically excited. The arene–amine exciplex formed between oligo-(p-phenylene) (OPP) and triethylamine (TEA) is of interest in the catalytic photoreduction of CO2 because it can compete with complete electron transfer to the OPP catalyst. Therefore, formation of the exciplex can hinder the generation of a radical anion OPP·− necessary for subsequent CO2 reduction. We report an implementation of a workflow automating quantum-chemistry calculations that generate and characterize an ensemble of structures to represent this exciplex state. We use FireWorks, Pymatgen, and Custodian Python packages for high-throughput ensemble generation. The workflow includes time-dependent density functional theory optimization, verification of excited-state minima, and exciplex characterization with natural transition orbitals, exciton analysis, excited-state Mulliken charges, and energy decomposition analysis. Fluorescence spectra computed for these ensembles using Boltzmann-weighted contributions of each structure agree better with experiment than our previous calculations based on a single representative exciplex structure [Kron et al., J. Phys. Chem. A 126, 2319–2329 (2022)]. The ensemble description of the exciplex state also reproduces an experimentally observed red shift of the emission spectrum of [OPP-4–TEA]* relative to [OPP-3–TEA]*. The workflow developed here streamlines otherwise labor-intensive calculations that would require significant user involvement and intervention.

Chemistry↗
DOE OSTI2021

Designing Energy-Efficient Quantum Computers Through Prediction and Reduction of Cooling Requirements for Cryogenic Electronics

Quantum computing has been identified as a “wild card” by the International Energy Agency in predicting future global data center energy usage. This is primarily because both uncertainty in the extent to which quantum computing will be adopted, and uncertainty in the power consumption of individual quantum data centers. Unlike the classical counterparts, quantum computers need to be maintained at near absolute zero, requiring energy-intensive cryogenic cooling systems. Therefore, as quantum computers scale up from existing 50 qubit technology demonstrations to the 10,000 to 100,000 qubit systems that will be able to solve complex problems, the energy consumption of both the electronics and the required cooling systems will also increase. To predict this scaling, this work analyzes the energy requirements for both computation and cooling of quantum hardware. We show that the energy requirements for cooling of quantum computers is determined by several computing system parameters, including the number and type of physical qubits, the operating temperature, the packaging efficiency of the system, and the split between circuits operating at cryogenic temperatures and those operating at room temperature. The energy requirements can then be found based on thermal system parameters such as cooling efficiency and cryostat heat transfer. Analysis of these parameters shows that the energy required for cooling is significantly larger than that required for computation, a reversal from energy usage patterns seen in conventional computing. The results and discussions provide a road-map for creating energy efficient quantum computers through the selection of computer architectures and cryogenic system configurations that minimize cooling requirements.

energy efficiency↗
DOE OSTI2026

Data from Stewart et al. 2026 "Organic Colloid Composition in Variable-Redox Porewaters within a Mountainous Floodplain"

Redox gradients, often driven by changes in sediment moisture levels in porous, heterogeneous groundwater systems, create dynamic conditions that may promote the production and transport of colloids within natural waters. While much research has focused on the inorganic composition of colloids, the organic composition remains less well understood. Organic matter (OM) in colloids may associate with minerals, complex metal ions, and serve as an electron donor for microbial respiration; therefore, its composition is of high interest. We examined the composition of porewater OM along a redox gradient in a riparian soil located along the Slate River in Crested Butte, Colorado, USA as a function of depth (90, 130, 200, and 350 cm below ground surface). All depths were oxic to suboxic, except 200 cm, where the products of iron and sulfate reduction were observed concomitant with an increase in dissolved and/or colloidal OM, pH, alkalinity, and conductivity. We investigated the composition of porewater using correlated scanning transmission X-ray microscopy and transmission electron microscopy. We observed a change in the OM chemistry from carboxylate-rich at the 200 cm depth (where it was also enmeshed with non-crystalline iron) to phenol- and substituted-aromatic-rich at other depths. Radiocarbon dating revealed carbon in porewater at 200 cm was younger than depths above and below. Soil porewater can flow down into the underlaying gravel bed during baseflow conditions, thus we speculate whether riparian porewater could transport iron- and carboxylate-rich organic colloids into surrounding surface waters through the gravel bed conduit. This data package includes geochemical data (.csv) as a function of depth from porewaters in OBJ1. Measurements included are pH, conductivity, TOC, Fe concentration, sulfate concentration, dissolved oxygen. Additionally radiocarbon dating age of carbon in samples is provided. Additionally, this dataset contains metadata files (.csv) describing the methods, file contents, and column headers.

alpine floodplain↗
DOE OSTI2020

W-band system-on-chip electron cyclotron emission imaging system on DIII-D

Monolithic, millimeter wave “system-on-chip” (SoC) technology has been employed in heterodyne receiver integrated circuit radiometers in a newly developed Electron Cyclotron Emission Imaging (ECEI) system on the DIII-D tokamak for 2D electron temperature profile and fluctuation evolution diagnostics. Here, a prototype module operating in E-band (72-80 GHz) was first employed in a 2 x 10 element array that demonstrated significant improvements over the previous quasi-optical Schottky diode mixer arrays during the 2018 operational campaign of the DIII-D tokamak. For compatibility with International Thermonuclear Experimental Reactor (ITER) relevant scenarios on DIII-D, the SoC ECEI system was upgraded with 20 horn-waveguide receiver modules. Each individual module contains a University of California at Davis designed W-band (75 -110 GHz) receiver die that integrates a broadband low noise amplifier (LNA), a double balanced down-converting mixer, and a x4 multiplier on the local oscillator (LO) chain. A x2 multiplier and two IF amplifiers are packaged and selected to further boost the signal strength as well as downconvert the signal frequency. The upgraded W-band array exhibits > 30 dB additional gain and 20x improvement in noise temperature comparing with the previous Schottky diode radio frequency (RF) mixer input systems; an internal 8 times multiplier chain is used to bring down the LO frequency below 12 GHz, thereby obviating the need for a large aperture for quasi-optical LO coupling and replacing it with coaxial connectors. The horn-waveguide shielding housing avoids out-of-band noise interference on each individual module. The upgraded ECEI system plays an important role for absolute electron temperature evolution and fluctuation measurements for edge and core region transport physics studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

Full-potential linearized augmented plane wave (LAPW) and APW plus local orbital (APW+lo) codes differ widely in both their user interfaces and in capabilities for calculations and analysis beyond their common central task of all-electron solution of the Kohn–Sham equations. However, that common central task opens a possible route to performance enhancement, namely to offload the basic LAPW/APW+lo algorithms to a library optimized purely for that purpose. To explore that opportunity, we have interfaced the Exciting-Plus (“EP”) LAPW/APW+lo DFT code with the highly optimized SIRIUS multi-functional DFT package. This simplest realization of the separation of concerns approach yields substantial performance over the base EP code via additional task parallelism without significant change in the EP source code or user interface. We provide benchmarks of the interfaced code against the original EP using small bulk systems, and demonstrate performance on a spin-crossover molecule and magnetic molecule that are of size and complexity at the margins of the capability of the EP code itself.

Zhang, Long↗
DOE OSTI2026

A Graphical User Interface for the Deep Underground Neutrino Experiment Robotic Test Stand

In preparation for DUNE, Fermilab along with six other institutions are testing cold electronics for quality control before components placed in the far detector. We test them by using a robotic arm that places these chips into sockets on a computer board that will test their functionality. Up until now, the chips have been tested using a command line script that drives a state machine to conduct tests step-by-step. In order to lower the skill barrier to conduct tests and to speed up the quality control process, I was tasked to create a graphical user interface that would allow users to use buttons, text boxes, and drop-down menus to input information and tell the testing state machine how to operate. I had to learn about the Python package Tkinter to start the process of widget placement. I further developed a pause feature unused in the previous command line script that would allow the user to shut down testing gracefully, bring the robotic arm to go back to ground state, and go forward or backward a step in the testing process. After completing the basic functionality of the GUI, I started testing production chips with the GUI to debug. Some issues were found, which required me to further develop parts of the inherited state machine code. The code for the GUI has now been pushed into the copy the DUNE/FD_CE git repository and will soon be merged with the official DUNE/FD_CE repository so that the other institutions testing DUNE cold electronics can use and expand upon it.

Gutierrez Villanueva, Jaziel [Fermilab]↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2024

Massively scalable workflows for quantum chemistry: BigChem and ChemCloud

Electronic structure theory, i.e., quantum chemistry, is the fundamental building block for many problems in computational chemistry. Here we present a new distributed computing framework (BigChem), which allows for an efficient solution of many quantum chemistry problems in parallel. BigChem is designed to be easily composable and leverages industry-standard middleware (e.g., Celery, RabbitMQ, and Redis) for distributed approaches to large scale problems. BigChem can harness any collection of worker nodes, including ones on cloud providers (such as AWS or Azure), local clusters, or supercomputer centers (and any mixture of these). BigChem builds upon MolSSI packages, such as QCEngine to standardize the operation of numerous computational chemistry programs, demonstrated here with Psi4, xtb, geomeTRIC, and TeraChem. BigChem delivers full utilization of compute resources at scale, offers a programable canvas for designing sophisticated quantum chemistry workflows, and is fault tolerant to node failures and network disruptions. We demonstrate linear scalability of BigChem running computational chemistry workloads on up to 125 GPUs. Finally, we present ChemCloud, a web API to BigChem and successor to TeraChem Cloud. ChemCloud delivers scalable and secure access to BigChem over the Internet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Xyce(™) Parallel Electronic Simulator v.7.5

The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.

Source record↗
DOE OSTI2025

Extending JuTrack’s capabilities to the FRIB accelerator to enhance online modeling

JuTrack is a Julia-based accelerator modeling and tracking package that utilizes compiler-level automatic differentiation (AD) to enable fast and accurate derivative calculations. While JuTrack provides a solid foundation for beam dynamics simulations, its capabilities must be extended to support the Facility for Rare Isotopes (FRIB) linac. This includes modeling heavy-ion linac accelerator components such as the liquid-lithium charge stripper, which facilitates efficient acceleration by remove electrons from heavy isotopes, and incorporating multi-charge state acceleration tracking, which allows for charge-dependent beam dynamics. These extensions address challenges such as the beam matching and optimization of multi charge state through various accelerating structures and beam-material interaction modeling while maintaining the auto differentiation capability. This work focuses on adapting JuTrack to incorporate these elements, enhancing its online modeling abilities. We present modifications to JuTrack’s framework and demonstrate their performance in FRIB simulations.

Accelerator Physics↗
DOE OSTI2021

Validation and Verification for INL Modelica-based TEDS models Via Experimental Results

This report provides an overview on the verification and validation (V&V) of the Thermal Energy Distribution System (TEDS) model developed in the Modelica process modeling ecosystem using experimental data. Model development has led to the creation of a dynamic process model of the experimental TEDS facility housed within the Energy Systems Laboratory (ESL) at Idaho National Laboratory (INL). The model was then used during the preconstruction phase of the experimental effort to inform experimental design (e.g., insulation requirements, bypass line placement, expected performance of components) and to test innovative control schemes prior to the initial operation. The TEDS model developed in Modelica includes the primary components of the TEDS experimental unit: a 200kW Chromalox heater; a single-tank packed-bed thermal energy storage system filled with 0.125-inch alumina (Al2O3) beads; an ethylene-glycol-to-Therminol-66 heat exchanger; system piping; five control valves; and all associated temperature, pressure, and volumetric flow sensors. Using the Institute of Electrical and Electronics Engineers (IEEE) V&V methodologies, considered the gold standard in the engineering field, the model was verified using a combination of static analysis, spatial convergence, and regression tests. Then using dynamic time warping (DTW) initial runs to validate and tune the TEDS model versus the experiment were conducted. This tuning method was accomplished using the INL Risk Analysis Virtual ENvironment (RAVEN) software package. Tuning is required to account for physical phenomena that are less understood within the empirical heat transfer correlations. Through the commencement of this work, a systems-level model of TEDS with associated control systems, sensors, piping diameters, and component capabilities has been created. This model was utilized in the pre-experimental phase to inform system design, insulation thicknesses, and potential control schemes to operate the system effectively and safely. Then, initial experimental startup and operational data were used to demonstrate the validation and tuning methodology. This process demonstrates the classical two-step approach of a model informing experimental design followed by the experiment validation and tuning the model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

In vitro functional analysis of gRNA sites regulating assembly of hepatitis B virus

The roles of RNA sequence/structure motifs, Packaging Signals (PSs), for regulating assembly of an HBV genome transcript have been investigated in an efficient in vitro assay containing only core protein (Cp) and RNA. Variants of three conserved PSs, within the genome of a strain not used previously, preventing correct presentation of a Cp-recognition loop motif are differentially deleterious for assembly of nucleocapsid-like particles (NCPs). Cryo-electron microscopy reconstruction of the T = 4 NCPs formed with the wild-type gRNA transcript, reveal that the interior of the Cp shell is in contact with lower resolution density, potentially encompassing the arginine-rich protein domains and gRNA. Symmetry relaxation followed by asymmetric reconstruction reveal that such contacts are made at every symmetry axis. We infer from their regulation of assembly that some of these contacts would involve gRNA PSs, and confirmed this by X-ray RNA footprinting. Mutation of the ε stem-loop in the gRNA, where polymerase binds in vivo, produces a poor RNA assembly substrate with Cp alone, largely due to alterations in its conformation. The results show that RNA PSs regulate assembly of HBV genomic transcripts in vitro, and therefore may play similar roles in vivo, in concert with other molecular factors.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

PtychoShelves , a versatile high-level framework for high-performance analysis of ptychographic data

Over the past decade, ptychography has been proven to be a robust tool for non-destructive high-resolution quantitative electron, X-ray and optical microscopy. It allows for quantitative reconstruction of the specimen's transmissivity, as well as recovery of the illuminating wavefront. Additionally, various algorithms have been developed to account for systematic errors and improved convergence. With fast ptychographic microscopes and more advanced algorithms, both the complexity of the reconstruction task and the data volume increase significantly. PtychoShelves is a software package which combines high-level modularity for easy and fast changes to the data-processing pipeline, and high-performance computing on CPUs and GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Thick Electrode Design for Facile Electron and Ion Transport: Architectures, Advanced Characterization, and Modeling

The demand for lithium ion batteries continues to expand for powering applications such as portable electronics, grid-scale energy storage, and electric vehicles. As the application requirements advance, the innovation of lithium ion batteries toward higher energy density and power output is required. Along with the investigation of new materials, an important strategy for increasing battery energy content is to design electrodes with high areal loading to minimize the fraction of nonactive materials such as current collectors, separators, and packaging components, resulting in significant gains in energy content and the reduction of the system-level cost. However, the adoption of thick high areal loading electrodes has been impeded by sluggish charge transport and mechanical instability. With conventional slurry cast electrodes, battery function significantly deteriorates with increases in electrode thickness due to high cell polarization and the incomplete utilization of active materials. Thus, a consideration of approaches that facilitate an understanding and eventual adoption of high-loading electrodes is warranted to enable the deliberate advancement of next-generation batteries. Herein, this Account considers three aspects critical to the science and technology of thick high-loading electrodes. The first discussion covers recent approaches to the design and fabrication of high-loading electrodes. Ensuring electrical contact throughout the electrode is accomplished through the manipulation of conductive additives or using a conductive scaffold within the electrode. Ion transport can be facilitated through electrode design and fabrication approaches that deliberately control the electrode porosity and tortuosity. Second, advanced characterization methodologies are presented as the ability to determine the origins of transport limitations provide the insight needed to deliberately approach future designs. Spectroscopic and diffraction methods have been used to characterize the 2D and 3D pore structure and composition of the electrodes. Furthermore, operando methods that yield spatially and temporally resolved information regarding the progression of the electrochemical reaction are highlighted. The third aspect considered is the utilization of modeling. Physically based continuum models linked with the results of experimental characterization have been demonstrated and then allow the rapid simulation of a variety of deliberate electrode designs and their impacts on functional electrochemistry. Variables relevant to the designs can be tested by the model under a series of use conditions to identify those of most promise for a specific application. Finally, an outlook on future opportunities for high-loading battery electrode research is provided to inform and entice practitioners in the field to pursue these important directions of inquiry.

25 ENERGY STORAGE↗
DOE OSTI2026

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗
DOE OSTI2024

Beam Scattering Through Foil at NSRL

In this note, we describe the foil structure that is used in the NASA Space Radiation Laboratory (NSRL) transport line just before D6 septum magnet. Foils of different materials and thickness are used through which different ion species at different energies pass. Foil removes the electrons from the incoming ions and make it fully stripped (or partially stripped is also possible). Further, when charged particles pass through a foil, the outgoing particles form a Gaussian like angular distribution. This Gaussian like distribution passes through a set of octupole magnets creates a uniform beam distribution at the NSRL target which is required for various beam experiments. We utilize the Bmad and SRIM packages to calculate the energy loss through the foils for various ion species at different energies and charge states. Finally, we provide a summary of the energy loss calculations through the foils using these two different methods.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study

Abstract Context:The monolayers of ethylene glycol and 2-hydroxyethoxide on gold surfaces have been used in hybrid materials as biosensors. In this article, the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface was analyzed. For the first system, ethylene glycol on Au(111), there are Au$$\cdot \cdot \cdot $$ · · · O and Au$$\cdot \cdot \cdot $$ · · · H interactions. To the best of our knowledge, the Au$$\cdot \cdot \cdot $$ · · · H interaction has been overlooked until now. However, in this work, there is strong evidence that this interaction is important to stabilize the system. For the second system, the atomic interactions mentioned previously are also predicted, although there is an additional interaction between 2-hydroxyethoxide molecules. Such an interaction induces the link -O-H-O-, with high values of the electron density at the critical points of the corresponding bond path of the O-H interaction. These links suggest the forming of ethylene glycol chains.Methods:The calculations were performed using two exchange-correlation functionals: BEEF-vdW and C09$$_{x}$$ x -vdW; both functionals incorporate dispersion effects within the Kohn-Sham approach in Density Functional Theory as implemented in GPAW code and ASE computational packages. The contacts between the molecules considered in this article and the Au(111) surface were analyzed through the Quantum Theory of Atoms in Molecules implemented in GPUAM code.

Biochemistry & Molecular Biology↗