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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Defect Chemistry in High‐Voltage Cathode Materials for Lithium‐Ion Batteries

High-voltage cathodes (HVCs) have emerged as a paramount role for the next-generation high-energy-density lithium-ion batteries (LIBs). However, the pursuit of HVCs comes with inherent challenges related to defective structures, which significantly impact the electrochemical performance of LIBs. The current obstacle lies in the lack of a comprehensive understanding of defects and their precise effects. This perspective aims to provide insights into defect chemistry for governing HVCs. The classifications, formation mechanisms, and evolution of defects are outlined to explore the intricate relationship between defects and electrochemical behavior. The pressing need for cutting-edge characterization techniques that comprehensively investigate defects across various temporal and spatial scales is emphasized. Building on these fundamental understandings, engineering strategies such as composition tailoring, morphology design, interface modification, and structural control to mitigate or utilize defects are thoroughly discussed for enhanced HVCs performance. Furthermore, these insights are expected to provide vital guidelines for developing high-performance HVCs for next-generation high-energy lithium-ion batteries.

cross-scale characterization↗
DOE OSTI2025

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature

Abstract Efficiently extracting data from tables in the scientific literature is pivotal for building large‐scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule‐based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT‐based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow‐up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero‐shot, few‐shot, and fine‐tuning, the study presents a Pareto‐front mapping where the few‐shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Yi, Gyeong Hoon [Computational Science Research Ce↗
DOE OSTI2023

High-Throughput Automated Exploration of Phase Growth Behaviors in Quasi-2D Formamidinium Metal Halide Perovskites

Quasi-2D metal halide perovskites (MHPs) are an emerging material platform for sustainable functional optoelectronics, but the uncontrollable, broad phase distribution remains a critical challenge for applications. Nevertheless, the basic principles for controlling phases in quasi-2D MHPs remain poorly understood, due to the rapid crystallization kinetics during the conventional thin-film fabrication process. In this work, a high-throughput automated synthesis-characterization-analysis workflow is implemented to accelerate material exploration in formamidinium (FA)-based quasi-2D MHP compositional space, revealing the early-stage phase growth behaviors fundamentally determining the phase distributions. Upon comprehensive exploration with varying synthesis conditions including 2D:3D composition ratios, antisolvent injection rates, and temperatures in an automated synthesis-characterization platform, it is observed that the prominent n = 2 2D phase restricts the growth kinetics of 3D-like phases—α-FAPbI 3 MHPs with spacer-coordinated surface—across the MHP compositions. Thermal annealing is a critical step for proper phase growth, although it can lead to the emergence of unwanted local PbI 2 crystallites. Additionally, fundamental insights into the precursor chemistry associated with spacer-solvent interaction determining the quasi-2D MHP morphologies and microstructures are demonstrated. The high-throughput study provides comprehensive insights into the fundamental principles in quasi-2D MHP phase control, enabling new control of the functionalities in complex materials systems for sustainable device applications.

2D perovskites↗
DOE OSTI2025

Battery‐Grade Lithium Materials: Virgin Production and Recycling, a Techno‐Economic Comparison

Lithium has been identified as an essential mineral to the economic and national security of the United States. It is vital for rechargeable batteries that surround us daily from the personal electronics to large-scale energy storage. With a comprehensive techno-economic analysis, the cost of battery-grade lithium compounds production, i.e., lithium carbonate (LC) is evaluated and lithium hydroxide monohydrate (LHM), from both virgin (spodumene ore and brine) and recycled feedstocks (spent lithium-ion batteries). The goal of this study is to inform about the economics of lithium compounds production with comprehensive insights into differences in manufacturing routes and pave a pathway to explore more innovative, domestic manufacturing processes in future for their cost competitiveness and environmental impact. The study includes details on mining and extraction operations as well as unit level operation in the refining process. Moreover, process level information has been collected for pyrometallurgical and hydrometallurgical battery recycling routes. This analysis shows that brine and direct lithium extraction are the cheapest pathways to produce LC or LHM (between $\$3.39$ and 6.20 kg −1 ). The cost of production in the ore and recycling routes can range between $\$4.17$ and $\$53.41$ kg −1 and is highly depending on capital equipment investment, plant location, and the price of spodumene concentrate SC6.0.

battery recycling↗
DOE OSTI2020

Kinetic modeling of microbial growth, enzyme activity, and gene deletions: An integrated model of β-glucosidase function in Cellvibrio japonicus

Understanding the complex growth and metabolic dynamics in microorganisms requires advanced kinetic models containing both metabolic reactions and enzymatic regulation to predict phenotypic behaviors under different conditions and perturbations. Most current kinetic models lack gene expression dynamics and are separately calibrated to distinct media, which consequently makes them unable to account for genetic perturbations or multiple substrates. This challenge limits our ability to gain a comprehensive understanding of microbial processes towards advanced metabolic optimizations that are desired for many biotechnology applications. Here, we present an integrated computational and experimental approach for the development and optimization of mechanistic kinetic models for microbial growth and metabolic and enzymatic dynamics. Our approach integrates growth dynamics, gene expression, protein secretion, and gene-deletion phenotypes. We applied this methodology to build a dynamic model of the growth kinetics in batch culture of the bacterium Cellvibrio japonicus grown using either cellobiose or glucose media. The model parameters were inferred from an experimental data set using an evolutionary computation method. The resulting model was able to explain the growth dynamics of C. japonicus using either cellobiose or glucose media and was also able to accurately predict the metabolite concentrations in the wild-type strain as well as in β-glucosidase gene deletion mutant strains. We validated the model by correctly predicting the non-diauxic growth and metabolite consumptions of the wild-type strain in a mixed medium containing both cellobiose and glucose, made further predictions of mutant strains growth phenotypes when using cellobiose and glucose media, and demonstrated the utility of the model for designing industrially-useful strains. Importantly, the model is able to explain the role of the different β-glucosidases and their behavior under genetic perturbations. Here, this integrated approach can be extended to other metabolic pathways to produce mechanistic models for the comprehensive understanding of enzymatic functions in multiple substrates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

TropiRoot 1.0: Database of tropical root characteristics across environments

Tropical ecosystems contain the world's largest biodiversity of vascular plants. Yet, our understanding of tropical functional diversity and its contribution to global diversity patterns is constrained by data availability. This discrepancy underscores an urgent need to bridge data gaps by incorporating comprehensive tropical root data into global datasets. Here, we provide a database of tropical root characteristics. This new database, TropiRoot 1.0, will be instrumental in evaluating an array of hypotheses pertaining to root functional ecology and plant biogeography, both within the tropics and relative to other global biomes. The data compilation was conducted by the TropiRoot Initiative, in partnership with the Fine-Root Ecology Database (FRED) and the Global Root Trait (GRooT) database, Colorado State University (CSU) and the Smithsonian Tropical Research Institute (STRI). Literature search and data extraction were conducted between 2020 and 2024. Literature was identified using Web of Science, Scopus, and complemented using the expert knowledge of members of TropiRoot. To provide broad environmental and geographical distributions, literature searches included root characteristics (traits) across global change drivers, natural gradients, and from different continents. We adopted FRED standardized data columns and streamlined the format to enhance accessibility for data extraction across various user groups. This optimized framework resulted in a smaller, yet comprehensive datasheet. To make the database compatible with other global root trait initiatives, column identification was standardized following the codes provided by FRED. These efforts culminated in data extracted from 104 new sources, resulting in more than 8000 rows of data (either species or community data). Most of the data in TropiRoot 1.0 include root characteristics such as root biomass, morphology, root dynamics, mass fraction, architecture, anatomy, physiology, and root chemistry. This initiative represents a 30% increase in the currently available data for tropical roots in FRED. TropiRoot 1.0 contains root characteristics from 25 different countries, where seven are located in Asia, six in South America, five in Central America and the Caribbean, four in Africa, two in North America, and 1 in Oceania. Due to the volume of data, when ancillary data were available, including soil data, these data were either extracted and included in the database or its availability was recorded in an additional column. Multiple contributors checked the entries for outliers during the collation process to ensure data quality. For text-based observations, we examined all cells to ensure that their content relates to their specific categories. For numerical observations, we ordered each numerical value from least to greatest and plotted the values, checking apparent outliers against the data in their respective sources and correcting or removing incorrect or impossible values. Some data (soil and aboveground) have different columns for the same variable presented in different units, including originally published units, but root characteristics data had units converted to match those reported in FRED. By filling a gap from global databases, TropiRoot 1.0 expands our knowledge of otherwise so far underrepresented regions and our ability to assess global trends. This advancement can be used to improve tropical forest representation in vegetation models. The data are freely available and should be cited when used.

FRED↗
DOE OSTI2021

Quantitative Microstructural Characterization of Plutonium Oxalate Auto-Degradation and Evidence for PuO2 Nanocrystal Formation

It has been known since the 1950s that plutonium oxalate powders change color and lose mass over time when stored at room temperature in air. Despite several studies monitoring these changes, there are still discrepancies in the literature regarding the speciation of intermediate and final products that result from this decomposition. Presented here for the first time is a comprehensive series of time-resolved powder X-ray diffraction experiments coupled with solid-state optical spectroscopy and electron microscopy of aged plutonium (III) and (IV) oxalate powders. These data provide fresh insight into the chemical and structural changes that occur in these solids over time at room temperature and represent new evidence suggesting both plutonium (III) and plutonium (IV) oxalates decompose to form nanocrystalline plutonium oxide in the solid state.

Corbey, Jordan F.↗
DOE OSTI2024

Design Basis Model for Hosting Small Modular Reactors

An aggressive transition from fossil fuels to other types of energy implies the need to construct a large number of nuclear power plants in the near future. However, the real and perceived risks of nuclear energy remain a significant impediment to this transition. This paper describes a comprehensive work process that combines the rigor of model-based systems engineering (MBSE) with 1) the Idaho National Laboratory's (INL) decades of experience with small reactors and with 2) modern project delivery processes. The objective is to reduce the risk of building new facilities or converting existing facilities to nuclear power generation.

42 ENGINEERING↗
DOE OSTI2023

Enhancing Early Systems R&D Capabilities with Systems —Theoretic Process Analysis

Systems engineering today faces a wide array of challenges, ranging from new operational environments to disruptive technological — necessitating approaches to improve research and development (R&D) efforts. Yet, emphasizing the Aristotelian argument that the “whole is greater than the sum of its parts” seems to offer a conceptual foundation creating new R&D solutions. Invoking systems theoretic concepts of emergence and hierarchy and analytic characteristics of traceability, rigor, and comprehensiveness is potentially beneficial for guiding R&D strategy and development to bridge the gap between theoretical problem spaces and engineering-based solutions. In response, this article describes systems–theoretic process analysis (STPA) as an example of one such approach to aid in early-systems R&D discussions. STPA—a ‘top-down’ process that abstracts real complex system operations into hierarchical control structures, functional control loops, and control actions—uses control loop logic to analyze how control actions (designed for desired system behaviors) may become violated and drive the complex system toward states of higher risk. By analyzing how needed controls are not provided (or out of sequence or stopped too soon) and unneeded controls are provided (or engaged too long), STPA can help early-system R&D discussions by exploring how requirements and desired actions interact to either mitigate or potentially increase states of risk that can lead to unacceptable losses. This article will demonstrate STPA's benefit for early-system R&D strategy and development discussion by describing such diverse use cases as cyber security, nuclear fuel transportation, and US electric grid performance. Together, the traceability, rigor, and comprehensiveness of STPA serve as useful tools for improving R&D strategy and development discussions. In conclusion, leveraging STPA as well as related systems engineering techniques can be helpful in early R&D planning and strategy development to better triangulate deeper theoretical meaning or evaluate empirical results to better inform systems engineering solutions.

42 ENGINEERING↗
DOE OSTI2021

Oxidation and pyrolysis of methyl propyl ether

The ignition, oxidation, and pyrolysis chemistry of methyl propyl ether (MPE) was probed experimentally at several different conditions, and a comprehensive chemical kinetic model was constructed to help understand the observations, with many of the key parameters computed using quantum chemistry and transition state theory. Experiments were carried out in a shock tube measuring time variation of CO concentrations, in a flow tube measuring product concentrations, and in a rapid compression machine (RCM) measuring ignition delay times. The detailed reaction mechanism was constructed using the Reaction Mechanism Generator software. Sensitivity and flux analyses were used to identify key rate and thermochemical parameters, which were then computed using quantum chemistry to improve the mechanism. Validation of the final model against the 1-20 bar 600-1500 K experimental data is presented with a discussion of the kinetics. The model is in excellent agreement with most of the shock tube and RCM data. Strong non-monotonic variation in conversion and product distribution is observed in the flow-tube experiments as the temperature is increased, and unusually strong pressure dependence and significant heat release during the compression stroke is observed in the RCM experiments. These observations are largely explained by a close competition between radical decomposition and addition to O2 at different sites in MPE; this causes small shifts in conditions to lead to big shifts in the dominant reaction pathways. The validated mechanism was used to study the chemistry occurring during ignition in a diesel engine, simulated using Ignition Quality Test (IQT) conditions. At the IQT conditions, where the MPE concentration is higher, bimolecular reactions of peroxy radicals are much more important than in the RCM.

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

Degradation in Photovoltaic Encapsulant Transmittance: Results of the Second PVQAT TG5 Artificial Weathering Study

The optical degradation of encapsulants from ultraviolet (UV) radiation has historically resulted in a significant loss in performance throughout the life of a photovoltaic (PV) module. International Electrotechnical Commission (IEC) test methods have recently been developed to screen for PV encapsulants prone to loss in optical performance. The present study was performed to benchmark polymeric packaging materials relative to IEC 62788-1-4 (covering the measurement of optical transmittance) and IEC 62788-1-7 (on the durability of transmittance), provide feedback toward improvement of the methods, and develop insight regarding optical degradation. Contemporary materials were examined, including poly(ethylene-co-vinyl acetate) (EVA), thermoplastic polyolefin (TPO), polyolefin elastomer (POE), and polyvinyl butyral (PVB) encapsulants; a poly(ethene-co-tetrafluoroethene)/poly(ethylene terephthalate) (ETFE/PET) transparent backsheet; and a polystyrene (PS) working reference material. The use of silica-, specialty-, and rolled-glass was also compared in laminated coupons. Specimen size was separately examined from 2.5 to 12.5 cm. Weathering was performed with a xenon source, using IEC TS 62788-7-2 methods A2, A3, A4, and A5 (chamber temperature of 55 degrees C, 65 degrees C, 75 degrees C, or 85 degrees C), respectively. Characterizations were made using a UV-visible-near-infrared (UV-VIS-NIR) spectrophotometer (transmittance and reflectance, with and without an integrating sphere), a UV-VIS fluorescence spectrophotometer, a camera, and an optical microscope. Performance was analyzed, including solar weighted transmittance, yellowness index, UV cut-off wavelength, and haze (scattering). Separate Arrhenius analyses were performed to assess retention of transmittance and changes in yellowness index. The activation energy for both characteristics was found to range from 15-80 kJ mol-1, with an average of 48 kJ mol-1, similar to the average of 45 kJ mol-1 identified in the previous international PV Quality Assurance Task Force (PVQAT) Task Group 5 (TG5) study of more traditional encapsulants. The separate degradation modes of discoloration and scattering were distinguished in the encapsulants using a comprehensive spectral characterization. Based on these results, the IEC 62788-1-7 pass/fail criteria of 5% change in transmittance was confirmed to identify a known bad encapsulant.

durability↗
DOE OSTI2024

CI/CD Efforts for Validation, Verification and Benchmarking OpenMP Implementations

Software developers must adapt to keep up with the changing capabilities of platforms so that they can utilize the power of High-Performance Computers (HPC), including exascale systems. OpenMP, a directive-based parallel programming model, allows developers to include directives to existing C, C++, or Fortran code to allow node level parallelism without compromising performance. This paper describes our CI/CD efforts to provide easy evaluation of the support of OpenMP across different compilers using existing testsuites and benchmark suites on HPC platforms. Our main contributions include (1) the set of a Continuous Integration (CI) and Continuous Development (CD) workflow that captures bugs and provides faster feedback to compiler developers, (2) an evaluation of OpenMP (offloading) implementations supported by AMD, HPE, GNU, LLVM, and Intel, and (3) evaluation of the quality of compilers across different heterogeneous HPC platforms. With the comprehensive testing through the CI/CD workflow, we aim to provide a comprehensive understanding of the current state of OpenMP (offloading) support in different compilers and heterogeneous platforms consisting of CPUs and GPUs from NVIDIA, AMD, and Intel.

Jarmusch, Aaron↗
DOE OSTI2026

Precision measurements of Higgs hadronic decay modes at the FCC-ee

The expected precision at the FCC-ee on the product $σ$ x $\mathcal{B} \large{(}H → b\bar{b}, c\bar{c}, s\bar{s}, gg\large{)}$ of Higgs boson production cross sections times branching ratios of hadronic decays is presented. This study provides the first comprehensive determination of all major hadronic Higgs decay modes in a combined fit at future $e^+e^−$ colliders, using both Higgs-strahlung $(ZH)$ and Vector boson fusion $(v\bar{v}H)$ production processes, with a full treatment of interference effects in the $v\bar{v}jj$ final state. It assumes four identical IDEA detectors collecting $e^+e^−$ collisions at $\sqrt{s}$ = 240 and 365 GeV. The combination of all channels across both energies, with full covariance between production and decay modes, yields a production cross-section times branching-ratio precision at the percent to per-mil level for the dominant hadronic final states $(b\bar{b}, c\bar{c}, gg)$. These results provide a comprehensive input to the determination of Higgs coupling projections at the FCC-ee, and they establish for the first time sensitivity to the rare decay $H → s\bar{s}$, demonstrating that FCC-ee has the potential to provide evidence of the strange-quark Yukawa coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Geomechanical and Hydrogeological Evaluation of a Shallow Hydraulic Fracture at the Devine Fracture Pilot Site, Medina County, Texas

UT-Austin’s Devine Fracture Pilot Site, 50 miles southwest of San Antonio, Texas, has been targeted for a comprehensive, multidisciplinary development of fracture diagnostic techniques that are cross-validated by ground-truth data acquisition near a recently created, 175-ft-deep, horizontal hydraulic fracture (Ahmadian et al. 2018 Demonstration of proof of concept of electromagnetic geophysical methods for high resolution illumination of induced fracture networks. In Proceedings of the SPE Hydraulic Fracturing Technology Conference and Exhibition, The Woodlands, Texas, USA, 23–25 January 2018. SPE-189858-MS.). To evaluate the fracture diagnostic methods at this site, we conducted injection tests with a predefined volumetric flow-rate profile, resembling a diagnostic fracture injection test on September 2020. Subsequently, we developed hydrogeological and geomechanical models based on flow-rate and bottomhole-pressure measurements. History-matching efforts using a simplified layer-cake hydrogeological model resulted in the field-scale formation permeability of 9.87 × 10 –15 m 2 (10 mD) and Darcy-scale fracture permeability. The analysis of the bottomhole pressure and injection-rate history showed that (1) the newly created horizontal fracture was closed adjacent to the injection well pre-injection and (2) the initial pump-pressure increase at a nominal volumetric injection rate led to near-well fracture reopening, fluid conductivity increase, and abrupt injection-rate increase. To overcome hydrogeological-model limitations of predicting fracture reopening throughout injection, we extended the modeling to a finite-element, poroelastic analysis of horizontal-fracture growth using a cohesive-zone model. Using this fracture-reopening model, we improved the history match of the transient-pressure response during the experiment by adjusting the hydromechanical properties. Furthermore, post-injection pressure transient analyses helped reduce uncertainty in the overburden-stress gradient, and the initial hydraulic-fracturing simulation verified the plausibility of achieving the surveyed propped fracture area.

02 PETROLEUM↗
DOE OSTI2025

Neutron and x-ray computed tomography of a natural uranium tristructural isotropic (TRISO) fuel compact

A natural uranium-based, unirradiated tristructural isotropic (TRISO) fuel compact was nondestructively imaged using both X-ray (XCT) and neutron computed tomography (nCT). While XCT of compacts can provide information on fuel kernels, imaging artifacts preclude examination of the graphite matrix. In this work, nCT was used for the first time on a TRISO compact to examine the graphite matrix. A crack was clearly resolved within the graphite matrix, proving that nCT is a viable tool for nondestructive volumetric examination of the matrix material in TRISO fuel compacts. The XCT and nCT data were then fused together to create a more comprehensive dataset containing both matrix and fuel kernels.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Nitrogen and phosphorus cycling in an ombrotrophic peatland: a benchmark for assessing change

Aims Slow decomposition and isolation from groundwater mean that ombrotrophic peatlands store a large amount of soil carbon (C) but have low availability of nitrogen (N) and phosphorus (P). To better understand the role these limiting nutrients play in determining the C balance of peatland ecosystems, we compile comprehensive N and P budgets for a forested bog in northern Minnesota, USA. Methods N and P within plants, soils, and water are quantified based on field measurements. The resulting empirical dataset are then compared to modern-day, site-level simulations from the peatland land surface version of the Energy Exascale Earth System Model (ELM-SPRUCE).

Salmon, Verity G.↗
DOE OSTI2024

Light–Material Interactions Using Laser and Flash Sources for Energy Conversion and Storage Applications

Abstract This review provides a comprehensive overview of the progress in light–material interactions (LMIs), focusing on lasers and flash lights for energy conversion and storage applications. We discuss intricate LMI parameters such as light sources, interaction time, and fluence to elucidate their importance in material processing. In addition, this study covers various light-induced photothermal and photochemical processes ranging from melting, crystallization, and ablation to doping and synthesis, which are essential for developing energy materials and devices. Finally, we present extensive energy conversion and storage applications demonstrated by LMI technologies, including energy harvesters, sensors, capacitors, and batteries. Despite the several challenges associated with LMIs, such as complex mechanisms, and high-degrees of freedom, we believe that substantial contributions and potential for the commercialization of future energy systems can be achieved by advancing optical technologies through comprehensive academic research and multidisciplinary collaborations.

Materials Science↗
DOE OSTI2020

Radiation Effects in Concrete for Nuclear Systems

Concrete is massively used in the construction of critical safety-related components in nuclear power plants. Among those, the concrete biological shield is exposed to high levels of neutron and gamma irradiation exiting the reactor pressure vessel. This article provides a comprehensive overview of the state-of-the-art knowledge on irradiated concrete. First, the fundamental irradiation-induced degradation mechanisms occurring at the level of the concrete constituents such as rock-forming minerals and hydrated cementitious phases are examined. The critical role of the mineralogical and chemical composition regarding concrete resistance against radiation effects such as amorphization, irradiation-induced expansion and radiolytic gas release are detailed. Second, the interactions between the varied irradiated phases are comprehensively analyzed and put in perspectives with the effects of prolonged irradiation on the structural properties of concrete aggregates, cement paste, and concretes. Finally, the significance of irradiation for the long-term operation of nuclear power plants is discussed in the light of the most recent knowledge and its limitations.

Le Pape, Yann↗