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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, deep-ultraviolet optoelectronics, and other applications due to its ultra-wide bandgap and low projected fabrication cost of large-size and high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles due to deep character of acceptor levels and polaron transport of resulting holes. However, successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, and free carrier concentration, providing opportunities for predictive process simulation. We use first-principles defect theory and defect equilibrium calculations to simulate a 3-step growth-annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen-oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. This process is similar to the Mg acceptor activation by H removal in GaN. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. The resulting free hole concentration in quenched samples is very low (109 – 1012 cm-3) due to deep energy level of these Mg acceptors, but this type converted Ga2O3 material can create a significant built-in field in a p-n junction with an adjoining n-type material. Additionally, the electron concentration is greatly suppressed in such acceptor-doped Ga2O3, which could enable the use as a current blocking layer to fabricate normally-off (enhancement-mode) vertical Ga2O3 based metal-oxide-semiconductor field effect transistors (MOSFETs), and as a guard ring for edge termination in MOSFETs and Schottky barrier diodes (SBDs) with increased breakdown voltage.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2024

A numerical study of process complexity in permafrost dominated regions

Numerical modeling of permafrost dynamics requires adequate representation of atmospheric and surface processes, a reasonable parameter estimation strategy, and site-specific model development. The three main research objectives of the study are: (i) to propose a novel methodology that determines the required level of surface process complexity of permafrost models by conducting parameter sensitivity and calibration, (ii) to design and compare three numerical models of increasing surface process complexity, and (iii) to calibrate and validate the numerical models at the Yakou catchment on the Qinghai-Tibet Plateau as an exemplary study site. The calibration was carried out by coupling the Advanced Terrestrial Simulator (numerical model) and PEST (calibration tool). Simulation results showed that (i) A simple numerical model that considers only subsurface processes can simulate active layer development with the same accuracy as other more complex models that include surface processes. (ii) Peat and mineral soil layer permeability, Van Genuchten alpha, and porosity are highly sensitive. (iii) Liquid precipitation aids in increasing the rate of permafrost degradation. (iv) Deposition of snow insulated the subsurface during the thaw initiation period. We have developed and released an integrated code that couples the numerical software ATS to the calibration software PEST. The numerical model can be further used to determine the impacts of climate change on permafrost degradation.

Calibration↗
DOE OSTI2024

Transforming an Ionic Conductor into an Electronic Conductor via Crystallization: In Situ Evolution of Transference Numbers and Structure in (La,Sr)(Ga,Fe)O 3–x Perovskite Thin Films

Mixed-conducting perovskites are workhorse electrochemically active materials, but typical high-temperature processing compromises their catalytic activity and chemo-mechanical integrity. Low-temperature pulsed laser deposition of amorphous films plus mild thermal annealing is an emerging route to form homogeneous mixed conductors with exceptional catalytic activity, but little is known about the evolution of the oxide-ion transport and transference numbers during crystallization. Here the coupled evolution of ionic and electronic transport behavior and structure in room-temperature-grown amorphous (La,Sr)(Ga,Fe)O 3-x films as they crystallize is explored. In situ ac-impedance spectroscopy with and without blocking electrodes, simultaneous capturing-synchrotron-grazing-incidence X-ray diffraction, dc polarization, transmission electron microscopy, and molecular dynamics simulations to evaluate isothermal and non-isothermal crystallization effects and the role of grain boundaries on transference numbers is combined. Ionic conductivity increases by ≈2 orders of magnitude during crystallization, with even larger increases in electronic conductivity. Consequently, as crystallinity increases, LSGF transitions from a predominantly ionic conductor to a predominantly electronic conductor. The roles of evolving lattice structural order, microstructure, and defect chemistry are examined. Grain boundaries appear relatively nonblocking electronically but significantly blocking ionically. The results demonstrate that ionic transference numbers can be tailored over a wide range by tuning crystallinity and microstructure without having to change the cation composition.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bottom-up evolution of perovskite clusters into high-activity rhodium nanoparticles toward alkaline hydrogen evolution

Self-reconstruction has been considered an efficient means to prepare efficient electrocatalysts in various energy transformation process for bond activation and breaking. However, developing nano-sized electrocatalysts through complete in-situ reconstruction with improved activity remains challenging. Herein, we report a bottom-up evolution route of electrochemically reducing Cs 3 Rh 2 I 9 halide-perovskite clusters on N-doped carbon to prepare ultrafine Rh nanoparticles (~2.2 nm) with large lattice spacings and grain boundaries. Various in-situ and ex-situ characterizations including electrochemical quartz crystal microbalance experiments elucidate the Cs and I extraction and Rh reduction during the electrochemical reduction. These Rh nanoparticles from Cs 3 Rh 2 I 9 clusters show significantly enhanced mass and area activity toward hydrogen evolution reaction in both alkaline and chlor-alkali electrolyte, superior to liquid-reduced Rh nanoparticles as well as bulk Cs 3 Rh 2 I 9 -derived Rh via top-down electro-reduction transformation. Theoretical calculations demonstrate water activation could be boosted on Cs 3 Rh 2 I 9 clusters-derived Rh nanoparticles enriched with multiply sites, thus smoothing alkaline hydrogen evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Summary of SRNL Support to the DOE-ORP Enhanced Waste Glass Program for FY23

In fiscal year 2023 (FY23) Savannah River National Laboratory (SRNL) continued tasked work for the Office of River Protection (ORP) to expand glass compositional regions accessible for low-activity waste (LAW) and high-activity waste (HLW) vitrification processing. Experimental work continued in four primary technical areas focused on processing and performance of glasses relevant to the Hanford missions. The data and results from this work will be used to expand and validate the glass models being developed at Pacific Northwest National Laboratory (PNNL) for waste processing and acceptance. This report summarizes the activities and deliverables associated with work performed in FY23.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Summary of SRNL Support Activities to the DOE-ORP Enhanced Waste Glass Program for Fiscal Year 2024

In fiscal year 2024 (FY24) Savannah River National Laboratory (SRNL) continued tasked work for the Office of River Protection (ORP) to expand glass compositional regions accessible for low-activity waste (LAW) and high-activity waste (HLW) vitrification processing. Experimental work continued in four primary technical areas focused on processing and performance of glasses relevant to the Hanford missions. The data and results from this work will be used to expand and validate the glass models being developed at Pacific Northwest National Laboratory (PNNL) for waste processing and acceptance. This report summarizes the activities and deliverables associated with work performed in FY24.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Development of a two-zone zero-dimensional mixing model for actively fueled prechamber engines

In this numerical work, a zero-dimensional, two-zone mixing model was developed and validated to capture the mixture preparation process of an actively fueled prechamber engine. The model was developed for ethanol-gasoline fuel blends but is applicable to various fuels of interest relevant to prechamber applications. The model was exercised to demonstrate the effects of boundary conditions, fuel composition, and residual content on the mixture stoichiometry predictions. The 0D model showed reasonable agreement in prechamber equivalence ratio predictions with higher fidelity computational fluid dynamics modeling, but the accuracy of model was constrained to the governing assumptions of the injection process. The modeling assumptions surrounding the non-dimensional injection of mass into the prechamber were scrutinized to identify key areas of model improvement. The results indicate heat transfer effects play a crucial role in the evaporation of the fuel within the confined auxiliary chamber, especially when considering fuels with high latent heat of vaporization. Additionally, the presence of fuel films that collect on the prechamber surfaces complicated the modeled evaporative cooling loses as the modeling suggests the films evaporate primarily by means of conduction from the boundary. Furthermore, the developed model serves as a simplified framework to generate calibration maps of prechamber fueling or run real time as an open loop control strategy such that desired prechamber mixture proportions are effectively targeted.

Zero-dimensional↗
DOE OSTI2021

Building and experimenting with an agent-based model to study the population-level impact of CommunityRx, a clinic-based community resource referral intervention

CommunityRx (CRx), an information technology intervention, provides patients with a personalized list of healthful community resources (HealtheRx). In repeated clinical studies, nearly half of those who received clinical “doses” of the HealtheRx shared their information with others (“social doses”). Clinical trial design cannot fully capture the impact of information diffusion, which can act as a force multiplier for the intervention. Furthermore, experimentation is needed to understand how intervention delivery can optimize social spread under varying circumstances. To study information diffusion from CRx under varying conditions, we built an agent-based model (ABM). This study describes the model building process and illustrates how an ABM provides insight about information diffusion through in silico experimentation. To build the ABM, we constructed a synthetic population (“agents”) using publicly-available data sources. Using clinical trial data, we developed empirically-informed processes simulating agent activities, resource knowledge evolution and information sharing. Using RepastHPC and chiSIM software, we replicated the intervention in silico, simulated information diffusion processes, and generated emergent information diffusion networks. The CRx ABM was calibrated using empirical data to replicate the CRx intervention in silico. We used the ABM to quantify information spread via social versus clinical dosing then conducted information diffusion experiments, comparing the social dosing effect of the intervention when delivered by physicians, nurses or clinical clerks. The synthetic population (N = 802,191) exhibited diverse behavioral characteristics, including activity and knowledge evolution patterns. In silico delivery of the intervention was replicated with high fidelity. Large-scale information diffusion networks emerged among agents exchanging resource information. Varying the propensity for information exchange resulted in networks with different topological characteristics. Community resource information spread via social dosing was nearly 4 fold that from clinical dosing alone and did not vary by delivery mode. This study, using CRx as an example, demonstrates the process of building and experimenting with an ABM to study information diffusion from, and the population-level impact of, a clinical information-based intervention. While the focus of the CRx ABM is to recreate the CRx intervention in silico, the general process of model building, and computational experimentation presented is generalizable to other large-scale ABMs of information diffusion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Session 078 - Panel: Start-Up of Three Major DOE Treatment Facilities -SWPF, IWTU and DFLAW (2/2) (R2.4)

This panel focused on the successes and challenges of the DOE High-Level radioactive tank waste management program, with an emphasis on the completion of construction and startup of three major treatment facilities - the Salt Waste Processing Facility (SWPF) at Savannah River, the Integrated Waste Treatment Unit (IWTU) at Idaho, and Direct Feed Low-Activity Waste (DFLAW) processing at Hanford. As a companion to Session 23, DOE managers and federal project directors discussed the status of facility startup efforts from a federal management and oversight perspective, highlighting readiness planning, challenges and lessons learned. Panelists with presentations: Transitioning Oversight: A Project Becomes an Operating Facility (James Folk); Tools for SU/C (Tom Fletcher); Startup and Commissioning -Integrate Waste Treatment Unit-Federal Perspective (Joel Case)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Establishment and characterization of a novel conditionally immortalized human parietal epithelial cell line

Highlights: • A novel conditionally immortalized human parietal epithelial cell (ciPEC) line was created. • ciPECs were isolated out of fresh human kidney tissue from an infant. • ciPECs show specific PEC characteristics. • ciPECs show no or little podocyte and glomerular endothelial cell marker expression. • ciPECs can be activated by IL-1β treatment. Parietal epithelial cells (PECs) are epithelial cells in the kidney, surrounding Bowman's space. When activated, PECs increase in cell volume, proliferate, migrate to the glomerular tuft and excrete extracellular matrix. Activated PECs are crucially involved in the formation of sclerotic lesions, seen in focal segmental glomerulosclerosis (FSGS). In FSGS, a number of glomeruli show segmental sclerotic lesions. Further disease progression will lead to increasing number of involved glomeruli and gradual destruction of the affected glomeruli. Although the involvement of PECs in FSGS has been acknowledged, little is known about the molecular processes driving PEC activation. To get more insights in this process, accurate in vivo and in vitro models are needed. Here, we describe the development and characterization of a novel conditionally immortalized human PEC (ciPEC) line. We demonstrated that ciPECs are differentiated when grown under growth-restrictive conditions and express important PEC-specific markers, while lacking podocyte and endothelial markers. In addition, ciPECs showed PEC-like morphology and responded to IL-1β treatment. We therefore conclude that we have successfully generated a novel PEC line, which can be used for future studies on the role of PECs in FSGS.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Evaluation of several relevant fractionation processes as possible explanation for radioxenon isotopic activity ratios in samples taken near underground nuclear explosions in shafts and tunnels

Gas samples taken from two historic underground nuclear tests done in 1989 at the Nevada National Security Site (NNSS), formerly the Nevada Test Site (NTS), were examined to determine how xenon isotopes fractionate because of early-time cavity processes, transport through the rock, or dispersal through tunnels. Xenon isotopes are currently being used to distinguish civilian sources of xenon in the atmosphere from sources associated with underground nuclear explosions (UNEs). The two nuclear tests included (1) BARNWELL, a test conducted in a vertical shaft approximately 600 m below ground surface at Pahute Mesa, and (2) DISKO ELM, a horizontal line-of-sight test done in P-tunnel approximately 261 m below the surface of Aqueduct Mesa. Numerical flow and transport models developed for the two sites had mixed success when attempting to match the observed xenon isotope ratios. At the BARNWELL site, the simulated xenon isotope ratios were consistent with measurements from the chimney and ground surface and appeared to have been affected primarily by fractionation during subsurface transport. At the DISKO ELM site, samples taken from two elevations in the chimney failed to show the degree of fractionation predicted by the models during transport and did not show evidence for significant fractionation due to early-time condensation of refractory xenon-precursor radionuclides into the melt glass. Gas samples taken from the adjacent tunnels in the days following the test showed mixed evidence for early-time separation of xenon isotopes from their iodine precursors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Adaptive Activation Functions Accelerate Convergence in Deep and Physics-informed Neural Networks

We employ adaptive activation functions for regression in deep and physics-informed neural networks (PINNs) to approximate smooth and discontinuous functions as well as solutions of linear and nonlinear partial differential equations. In particular, we solve the nonlinear Klein-Gordon equation, which has smooth solutions, the nonlinear Burgers equation, which can admit high gradient solutions, and the Helmholtz equation. We introduce a scalable hyper-parameter in the activation function, which can be optimized to achieve best performance of the network as it changes dynamically the topology of the loss function involved in the optimization process. The adaptive activation function has better learning capabilities than the traditional one (fixed activation) as it improves greatly the convergence rate, especially at early training, as well as the solution accuracy. To better understand the learning process, we plot the neural network solution in the frequency domain to examine how the network captures successively different frequency bands present in the solution. We consider both forward problems, where the approximate solutions are obtained, as well as inverse problems, where parameters involved in the governing equation are identified. Our simulation results show that the proposed method is a very simple and effective approach to increase the efficiency, robustness and accuracy of the neural network approximation of nonlinear functions as well as solutions of partial differential equations, especially for forward problems. We theoretically prove that in the proposed method, gradient descent algorithms are not attracted to suboptimal critical points or local minima.

machine leaning, Bad minima, Inverse problems, Phy↗
DOE OSTI2025

Degradation and Accelerated Recovery of Surface Passivation in n+, p+, and Intrinsic Poly-Si/SiOx Passivating Contacts for Silicon Solar Cells

We report on the degradation and recovery of surface passivation of fired poly-Si/SiOx passivating contacts with hydrogen containing Al2O3 during annealing in the dark and under illumination. Upon firing to a peak temperature of 670 degrees C, the iVoc for symmetric test structures with n+, p+, and intrinsic poly-Si/SiOx contacts decreases due to a loss of surface passivation. Upon further annealing over the temperature range of 200-350 degrees C in the dark, depending on the type of doping, the surface passivation either shows further degradation followed by recovery, or direct recovery to the initial iVoc. Annealing at higher temperatures and/or higher illumination intensities accelerates the kinetics for both degradation and recovery processes. We show that the degradation and recovery processes are thermally activated and proceed identically in subsequent firing and annealing steps showing their cyclic nature. We present a series reaction model to explain the kinetics of degradation and recovery processes for n+ and intrinsic poly-Si/SiOx contacts. By fitting the model's rate expressions to the data, the determined effective activation energy barriers for degradation and recovery for n+ poly-Si/SiOx contacts in the dark are 1.24 and 1.51 eV, which are lowered under 7.5 Suns illumination to 0.76 and 1.15 eV, respectively.

14 SOLAR ENERGY↗
DOE OSTI2023

Jet-veto resummation at N 3 LL p + NNLO in boson production processes

Vetoing energetic jet activity is a crucial tool for suppressing backgrounds and enabling new physics searches at the LHC, but the introduction of a veto scale can introduce large logarithms that may need to be resummed. We present an implementation of jet-veto resummation for color-singlet processes at the level of N 3 LL p matched to fixed-order NNLO predictions. Our public code MCFM allows for predictions of a single boson, such as Z/γ*, W ± or H, or with a pair of vector bosons, such as W + W – , W ± Z or ZZ. The implementation relies on recent calculations of the soft and beam functions in the presence of a jet veto over all rapidities, with jets defined using a sequential recombination algorithm with jet radius R. However one of the ingredients that is required to reach full N 3 LL accuracy is only known approximately, hence N 3 LL p . We describe in detail our formalism and compare with previous public codes that operate at the level of NNLL. Our higher-order predictions improve significantly upon NNLL calculations by reducing theoretical uncertainties. We demonstrate this by comparing our predictions with ATLAS and CMS results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A Computed Tomography Automation Architecture Developed from a Comprehensive Literature Review

This paper presents a literature review on techniques related to the computed tomography procedure that incorporate automation elements in their research investigations or industrial applications. Computed tomography (CT) is a non-destructive testing (NDT) technique in that the imaging and inspection are performed without damaging the sample, allowing for additional or repeated analysis if necessary. The reviewed literature is organized based on the steps associated with a general NDT task in order to define an end-to-end computed tomography automation architecture. The process steps include activities prior to image collection, during the scan, and after the data are collected. It further reviews efforts related to repeating this process based on a previous scan result. By analyzing the multiple existing but disparate efforts found in the literature, we present a framework for fully automating NDT procedures and discuss the remaining technical gaps in the developed framework.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

A NWB-based dataset and processing pipeline of human single-neuron activity during a declarative memory task

A challenge for data sharing in systems neuroscience is the multitude of different data formats used. Neurodata Without Borders: Neurophysiology 2.0 (NWB:N) has emerged as a standardized data format for the storage of cellular-level data together with meta-data, stimulus information, and behavior. A key next step to facilitate NWB:N adoption is to provide easy to use processing pipelines to import/export data from/to NWB:N. Here, we present a NWB-formatted dataset of 1863 single neurons recorded from the medial temporal lobes of 59 human subjects undergoing intracranial monitoring while they performed a recognition memory task. We provide code to analyze and export/import stimuli, behavior, and electrophysiological recordings to/from NWB in both MATLAB and Python. The data files are NWB:N compliant, which affords interoperability between programming languages and operating systems. This combined data and code release is a case study for how to utilize NWB:N for human single-neuron recordings and enables easy re-use of this hard-to-obtain data for both teaching and research on the mechanisms of human memory.

Science & Technology - Other Topics↗
DOE OSTI2025

Data Qualification Report: SRNL Glass Composition-Properties (ComPro) Database

The Savannah River National Laboratory Glass Composition-Properties (ComPro) database is an extensive database containing pertinent composition and durability data to support the accelerated clean-up mission at the Defense Waste Processing Facility. The activities described in this data qualification report were performed to support the information contained in the database. There were two objectives of the original data qualification process. The first objective was to review supporting documentation to determine if DOE/RW-0333P Quality Assurance Requirements and Description had been implemented during the original work. If the DOE/RW-0333P Quality Assurance Requirements and Description had not been directly implemented during the original work, the second objective was to determine if the controls that were used were adequate to meet the intent of the DOE/RW-0333P Quality Assurance Requirements and Description. The results of these two objectives and the activities performed to support these decisions are described in this document. An assessment of each dataset was made to determine if the data were RW-0333P Compliant, RW-0333P Equivalent or Non-RW-0333P Compliant. The original data qualification was performed in accordance with E7, Conduct of Engineering Manual, Procedure 3.70, Revision 4, Qualification of Data. The specific method that was used was Equivalent Controls as described in E7, 3.70. Revision 2 of this document adds supporting information for the RW-0333P Compliant datasets added to Revision 3 of the database.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗