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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An Improved Fracture Mechanics-Informed Multiscale Thermomechanical Damage Model for Ceramic Matrix Composites

This paper extends recent work done by the authors in modeling length scale-dependent damage behavior of ceramic matrix composites (CMCs) to include effects of local anisotropy introduced by matrix cracking. This model captures scale-dependent damage initiation and propagation behavior of the brittle matrix by employing internal state variable (ISV) theory within a multiscale modeling framework to obtain damaged matrix stress/strain constitutive relationships at each length scale. The damage ISV captures the effects of matrix cracking and growth by using fracture mechanics and the self-consistent scheme to determine the reduced stiffness of the cracked matrix. Matrix cracks, which activate when stress intensity factors near manufacturing induced cavities exceed the fracture toughness of the material, are assumed to be transversely isotropic in the plane of the crack, and matrix anisotropy occurs when the damaged stiffness tensor is rotated from the crack plane to the global axes. The crack progression and temporal evolution of the damage ISV are governed by fracture mechanics and crack growth kinetics. The model effectively captures first matrix cracking, which is the first significant deviation from linear elasticity. The nonlinear predictive capabilities of the material model are demonstrated for monolithic silicon carbide (SiC) and a 2D woven five-harness satin (5HS) carbon fiber SiC matrix (C/SiC) CMC.

Skinner, Travis↗
DOE OSTI2025

A large-scale screening campaign of putative carbohydrate-active enzymes reveals a novel xylanase from anaerobic gut fungi

The genomes of anaerobic gut fungi (AGF) encode a diverse array of carbohydrate-active enzymes (CAZymes), yet exceedingly few of these enzymes have been experimentally validated or expressed in heterologous systems. Here, we developed a predictive bioinformatic pipeline to annotate novel putative CAZymes from anaerobic fungi and validate their activity through large-scale heterologous expression in Escherichia coli. A total of 173 fungal proteins from Piromyces finnis associated with biomass degradation were synthesized and expressed in E. coli, and 9.8% were soluble with expression levels exceeding 5% of the total proteome using high-throughput proteomic screening. Among these 17 heterologously expressed proteins, analysis with AlphaFold and FoldSeek predicted 13 multi-functional proteins containing catalytic domains fused with repetitive fungal dockerins, and half of the substrate predictions were experimentally validated. One promising enzyme, celsome_012, exhibited robust and specific activity against beechwood xylan at 37°C and pH 6.4, with titers that were also fivefold higher than those of other recombinant proteins screened here. Both Michaelis-Menten kinetics and the linearized Lineweaver-Burk equation yielded consistent values for K m , and its activation energy was estimated at 51.9 kJ/mol based on the Arrhenius model. This work supports the industrial translation of anaerobic fungal CAZymes due to their robust lignocellulolytic activity and provides a framework for prioritizing AGF proteins for efficient E. coli heterologous expression.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Integrating Data Sources for Improved Safeguards and Accountancy of Electrochemical Fuel Reprocessing Systems. Final Report

Electrochemical reprocessing (also commonly known as “pyroprocessing”) of used nuclear fuel is an alternative to aqueous reprocessing that confers a number of advantages, including the ability to process more recently-discharged fuel, smaller resultant waste volumes, and the lack of isolation of plutonium in the product stream. While electrochemical reprocessing systems have seen a significant research and development effort, nuclear safeguards and security of these systems remains under-developed, particularly given the significant differences in operating environment and process flowsheet compared with established aqueous methods. Objective 4 of DOE’s nuclear energy research and development activities in Nuclear Energy Research and Development Roadmap is: “Understand and minimize the risks of nuclear proliferation and terrorism.” Material Control & Accountancy (MC&A) programs at nuclear processing plants deter and detect theft and diversion of nuclear material by both outside and inside adversaries. Empirical modeling and data analytics of online measurements and state indicators can improve the timeliness of detection and reduce the uncertainty in accountancy measures. To support the development and demonstration of such methods, data are needed that capture expected measurement values collected throughout electrochemical reprocessing facilities. A review of the available literature of current research in measurements for electrochemical reprocessing systems identified twenty-two candidate measurement methodologies, which characterize fuel/salt composition, concentrations of various isotopes and elements, and operational parameters throughout the reprocessing facility. Four primary measurement methodologies have been simulated based on either physical simulations or empirical correlations: gamma emissions, neutron emissions, hybrid k-edge densitometry (HKED), and cyclic voltammetry. Initial investigation into the use of these measures for process monitoring and detection suggests the approach is viable and worthy of further investigation. This report summarizes efforts to generate signatures of key measurements during operation of electrochemical reprocessing facilities and initial investigation of data analytics to support process monitoring, diversion detection, and accountancy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Highly Integrated WBG Power Module for Next Generation Plug-In Vehicles

Current inverter technologies used in electric vehicles (EVs) are bulky, heavy, and expensive. The performance of the inverter is also limited by the traditional Si-based semiconductor and packaging technology. These constraints are responsible for extra weight and volume in the vehicle that reduces the driving range along with usable space within the vehicle. Moreover, operating temperature restrictions, and boundaries on the inverter location within the vehicle drastically reduces the inverter performance. Thus an improved inverter design is required for next generation electric vehicles. The objective of this project was to research, develop and demonstrate a highly integrated WBG power module targeting the next generation of plugin hybrid electric vehicles (PHEVs). This power module needed to be functionally and mechanically optimized for General Motors (GM) traction inverter architecture. General Motors was the prime contractor, led the project, and oversaw the design, build, and test of the integrated power module. Virginia Polytechnic Institute and State University (VT) performed modeling and simulation tasks as well as power module design support. Monolith Semiconductor, Inc provided SiC dies and consulted on devices for the inverter. Oak Ridge National Laboratory (ORNL) performed power module technology evaluations, design evaluations of interconnect options, and performed material analysis and cross-sectioning of die activities.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Arctic Mixed-Phase Cloud Base Ice Precipitation Properties During the M-PACE Field Campaign

Cloud-climate feedbacks are still the greatest source of uncertainty in current climate projections. Arctic clouds, which are predominantly stratiform and supercooled, often long-lived, and nearly-continuously precipitate ice particles, contribute roughly 10% of the uncertainty attributed to the global cloud feedback. This Arctic cloud uncertainty is driven by incomplete observational and theoretical knowledge required to estimate and explain the state and active processes occurring in those clouds. A focus on ice precipitation properties at Arctic cloud base rather than the surface deconfounds the product of cloud condensate sink processes from the influence of the atmospheric thermodynamic state below cloud base, rendering cloud-base properties a more appealing target for inference and evaluation of model simulations. This dataset provides a set of 25 samples from the M-PACE field campaign, all of which were retrieved using the synthesis of ARM radar and lidar measurements. The retrieved ice precipitation variables in this dataset include, among others, the ice number concentration, water content, PSD parameters, precipitation rate, mass-weighted fall velocity, vertical air motion, and effective radius, all of which are highly valuable for model evaluation and a general understanding of polar cloud sink processes. Each variable sample includes its mean value and associated uncertainty. Additional variables based on ARM measurements (liquid layer statistics, etc.) are included in this dataset as well. The retrieval algorithm and analysis of this dataset are described in Silber (JGR, 2023, https://doi.org/10.1029/2022JD038202).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Arctic Mixed-Phase Cloud Base Ice Precipitation Properties Over the NSA Site

Cloud-climate feedbacks are still the greatest source of uncertainty in current climate projections. Arctic clouds, which are predominantly stratiform and supercooled, often long-lived, and nearly continuously precipitate ice particles, contribute roughly 10% of the uncertainty attributed to the global cloud feedback. This arctic cloud uncertainty is driven by incomplete observational and theoretical knowledge required to estimate and explain the state and active processes occurring in those clouds. A focus on ice precipitation properties at arctic cloud base rather than the surface deconfounds the product of cloud condensate sink processes from the influence of the atmospheric thermodynamic state below cloud base, rendering cloud-base properties a more appealing target for inference and evaluation of model simulations. This data set provides more than 1800 samples of cloud-base ice precipitation properties over Utqiagvik, North Slope of Alaska, all of which were retrieved using the synthesis of ARM radar and lidar measurements. The retrieved ice precipitation variables in this data set include, among others, the ice number concentration, water content, PSD parameters, precipitation rate, mass-weighted fall velocity, vertical air motion, and effective radius, all of which are highly valuable for model evaluation and a general understanding of polar cloud sink processes. Each variable sample includes its mean value and associated uncertainty. Additional variables based on ARM measurements (liquid layer statistics, etc.) are included in this data set. The retrieval algorithm and analysis of this data set are described in Silber (JGR, 2023, https://doi.org/10.1029/2022JD038202).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1997

The Effect of Temperature Dependent Material Nonlinearities on the Response of Piezoelectric Composite Plates

Previously developed analytical formulations for piezoelectric composite plates are extended to account for the nonlinear effects of temperature on material properties. The temperature dependence of the composite and piezoelectric properties are represented at the material level through the thermopiezoelectric constitutive equations. In addition to capturing thermal effects from temperature dependent material properties, this formulation also accounts for thermal effects arising from: (1) coefficient of thermal expansion mismatch between the various composite and piezoelectric plies and (2) pyroelectric effects on the piezoelectric material. The constitutive equations are incorporated into a layerwise laminate theory to provide a unified representation of the coupled mechanical, electrical, and thermal behavior of smart structures. Corresponding finite element equations are derived and implemented for a bilinear plate element with the inherent capability to model both the active and sensory response of piezoelectric composite laminates. Numerical studies are conducted on a simply supported composite plate with attached piezoceramic patches under thermal gradients to investigate the nonlinear effects of material property temperature dependence on the displacements, sensory voltages, active voltages required to minimize thermal deflections, and the resultant stress states.

Lee, Ho-Jun↗
NASA NTRS2002

Reference and Standard Atmosphere Models

This paper describes the development of standard and reference atmosphere models along with the history of their origin and use since the mid 19th century. The first "Standard Atmospheres" were established by international agreement in the 1920's. Later some countries, notably the United States, also developed and published "Standard Atmospheres". The term "Reference Atmospheres" is used to identify atmosphere models for specific geographical locations. Range Reference Atmosphere Models developed first during the 1960's are examples of these descriptions of the atmosphere. This paper discusses the various models, scopes, applications and limitations relative to use in aerospace industry activities.

Johnson, Dale L.↗
NASA NTRS2016

Earth Observing System Covariance Realism

The purpose of covariance realism is to properly size a primary object's covariance in order to add validity to the calculation of the probability of collision. The covariance realism technique in this paper consists of three parts: collection/calculation of definitive state estimates through orbit determination, calculation of covariance realism test statistics at each covariance propagation point, and proper assessment of those test statistics. An empirical cumulative distribution function (ECDF) Goodness-of-Fit (GOF) method is employed to determine if a covariance is properly sized by comparing the empirical distribution of Mahalanobis distance calculations to the hypothesized parent 3-DoF chi-squared distribution. To realistically size a covariance for collision probability calculations, this study uses a state noise compensation algorithm that adds process noise to the definitive epoch covariance to account for uncertainty in the force model. Process noise is added until the GOF tests pass a group significance level threshold. The results of this study indicate that when outliers attributed to persistently high or extreme levels of solar activity are removed, the aforementioned covariance realism compensation method produces a tuned covariance with up to 80 to 90% of the covariance propagation timespan passing (against a 60% minimum passing threshold) the GOF tests-a quite satisfactory and useful result.

Realism↗
DOE OSTI2023

Insights into Active Sites and Mechanisms of Benzyl Alcohol Oxidation on Nickel–Iron Oxyhydroxide Electrodes

The electrochemical oxidation of bio-derived molecules has recently garnered interest for its potential in opening electrified synthetic pathways toward value-added products. Herein, we investigate the electrochemical conversion of benzyl alcohol (BA) to benzaldehyde and benzoate on nickel–iron (Fe ~ 7–18%) electrodes as a model system to understand reaction mechanisms and environmental conditions that can transform these molecules. Our results indicate a strong correlation between benzyl alcohol oxidation (BAO) onset potentials and Ni(II/III) redox peak positions, highlighting the potential role that lower oxidation states of nickel, i.e., Ni 3+ , can play in BAO catalysis. Our work on the Ni 2+/3+ system complements mechanisms that involve higher oxidation states of Ni as reported by others. We note that the Ni redox position and thus BAO onset is impacted by Fe incorporation during electrochemistry from unpurified electrolytes, which can resemble standard reactor operating conditions. We perform a systematic computational investigation into BAO and provide density functional theory (DFT) insights into how the redox mechanism has been such a prominent focus of alcohol oxidations. This includes the mode of BA adsorption and the nature of the adsorption site; upon conversion of the Ni 2+ surface to active Ni 3+ via hydroxyl deprotonation, BAO is thermodynamically downhill. Our DFT study also introduces the possibility of a vacancy-driven mechanism, though expected to be less prevalent during catalysis than the redox mechanism for a Ni 3+ surface. Through the systematic investigation of experimental reaction conditions and computational free energy thermodynamics, we have gained valuable insights into BAO reaction mechanisms that inform catalytic activity. Our study opens avenues for further design and development of catalyst active sites for the oxidation of related organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Reconceptualizing the Ir III Role in Metallaphotoredox Catalysis: From Strong Photooxidant to Potent Energy Donor

Dual Ir III /L n Ni II metallaphotoredox catalyzed C(sp 3 )–C(sp 2 ) cross-coupling reactions are widely assumed to proceed by photoinduced single electron transfer steps due to the highly oxidizing Ir III * excited state (Ir III = [Ir(dF(CF 3 )ppy) 2 (dtbbpy)] + [PF 6 ] – ; dF(CF 3 )ppy = 2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine; L n = dtbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine). Using time-resolved absorption and emission spectroscopy, we reveal that energy transfer between Ir III * and various LnNi II precatalysts and intermediates with k q ≥ 10 8 M –1 s –1 also drives catalysis. Specifically, the excited states of L n Ni II dihalide precatalysts/organometallic intermediates accessible by energy transfer appear to drive bond homolysis, halogen radical elimination, and reductive elimination reactions that facilitate formation of cross-coupled products. Energy transfer dynamics consequently circumvent the need for photoinduced electron transfer, thereby extending substrate scopes to coupling partners that cannot be oxidized by Ir III *. Within a cross-electrophile coupling model reaction between 4-bromobenzotrifluoride and bromocyclohexane, energy transfer activates the L n Ni II precatalyst at early reaction times before nucleophilic reductants are present. In the absence of Ir III , direct excitation of L n Ni II (Br) 2 also activates the precatalyst to form a L n Ni II (Br)(Aryl) intermediate. To compare energy transfer and electron transfer kinetics, we determined rate constants for reductive quenching by Br – (k SET = 4.1 × 10 8 M –1 s –1 ) and for the subsequent electron transfer from reduced Ir III•– to L n Ni II (Br) 2 (k SET = 4.1 × 10 7 M –1 s –1 ) using Stern-Volmer analysis and pulse radiolysis, respectively. Energy transfer rate constants are competitive with the electron transfer rate constants and energy transfer is a parallel pathway within metallaphotoredox catalysis. Exploiting the energy transfer mechanism, we demonstrate highly selective cross-electrophile coupling between 4-chlorobenzotrifluoride and bromocyclohexane to form exclusively cross-coupled product. Here, with alkyl-trifluoroborate nucleophiles that do not reductively quench IrIII* emission, transmetalation with L n Ni II (Br/Cl)(Aryl) followed by energy transfer also drives excited state reductive elimination to form C(sp 3 )–C(sp 2 ) cross-coupled product. Similarly, energy transfer rather than Ni II oxidation drives C(sp 2 )–OR reductive elimination, despite the strongly oxidizing ability of Ir III *. In total, these reactions demonstrate energy transfer processes from Ir III * to L n Ni II in metallaphotoredox catalysis that can unlock alternative reactive pathways.

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

Patterned crystal growth and heat wave generation in hydrogels

Abstract The crystallization of metastable liquid phase change materials releases stored energy as latent heat upon nucleation and may therefore provide a triggerable means of activating downstream processes that respond to changes in temperature. In this work, we describe a strategy for controlling the fast, exothermic crystallization of sodium acetate from a metastable aqueous solution into trihydrate crystals within a polyacrylamide hydrogel whose polymerization state has been patterned using photomasks. A comprehensive experimental study of crystal shapes, crystal growth front velocities and evolving thermal profiles showed that rapid growth of long needle-like crystals through unpolymerized solutions produced peak temperatures of up to 45˚C, while slower-crystallizing polymerized solutions produced polycrystalline composites and peaked at 30˚C due to lower rates of heat release relative to dissipation in these regions. This temperature difference in the propagating heat waves, which we describe using a proposed analytical model, enables the use of this strategy to selectively activate thermoresponsive processes in predefined areas.

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

DLMP of Competitive Markets in Active Distribution Networks: Models, Solutions, Applications, and Visions

Traditionally, the electric distribution system operates with uniform energy prices across all system nodes. However, as the adoption of distributed energy resources (DERs) propels a shift from passive to active distribution network (ADN) operation, a distribution-level electricity market has been proposed to manage new complexities efficiently. In addition, distribution locational marginal price (DLMP) has been established in the literature as the primary pricing mechanism. The DLMP inherits the LMP concept in the transmission-level wholesale market but incorporates characteristics of the distribution system, such as high $R/X$ ratios and power losses, system imbalance, and voltage regulation needs. The DLMP provides a solution that can be essential for competitive market operation in future distribution systems. This article first provides an overview of the current distribution-level market architectures and their early implementations. Next, the general clearing model, model relaxations, and DLMP formulation are comprehensively reviewed. The state-of-the-art solution methods for distribution market clearing are summarized and categorized into centralized, distributed, and decentralized methods. Then, DLMP applications for the operation and planning of DERs and distribution system operators (DSOs) are discussed in detail. Finally, visions of future research directions and possible barriers and challenges are presented.

42 ENGINEERING↗
DOE OSTI2025

Air Force Institute of Technology Dust Cloud Model Vertical Dispersion

The Air Force Institute of Technology (AFIT) has developed and refined a nuclear dust cloud model for modeling nuclear fallout, and the dust mass and radiation encountered by aircraft flying through a nuclear dust cloud. Recently, a question was raised requesting an explanation of why the vertical mass and activity distributions had an anomalous shape for yields above 1 Mt. This report explains that the anomalous shape occurs because the dust cloud model is a discrete numeric model, and not a continuous model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Direct Observation of Ammonia Storage in UiO-66 Incorporating Cu(II) Binding Sites

The presence of active sites in metal–organic framework (MOF) materials can control and affect their performance significantly in adsorption and catalysis. However, revealing the interactions between the substrate and active sites in MOFs at atomic precision remains a challenging task. Here, we report the direct observation of binding of NH 3 in a series of UiO-66 materials containing atomically dispersed defects and open Cu(I) and Cu(II) sites. While all MOFs in this series exhibit similar surface areas (1111–1135 m 2 g –1 ), decoration of the -OH site in UiO-66-defect with Cu(II) results in a 43% enhancement of the isothermal uptake of NH 3 at 273 K and 1.0 bar from 11.8 in UiO-66-defect to 16.9 mmol g –1 in UiO-66-Cu II . A 100% enhancement of dynamic adsorption of NH 3 at a concentration level of 630 ppm from 2.07 mmol g –1 in UiO-66-defect to 4.15 mmol g –1 in UiO-66-Cu II at 298 K is observed. In situ neutron powder diffraction, inelastic neutron scattering, and electron paramagnetic resonance, solid-state nuclear magnetic resonance, and infrared spectroscopies, coupled with modeling reveal that the enhanced NH 3 uptake in UiO-66-Cu II originates from a {Cu(II)···NH 3 } interaction, with a reversible change in geometry at Cu(II) from near-linear to trigonal coordination. This work represents the first example of structural elucidation of NH 3 binding in MOFs containing open metal sites and will inform the design of new efficient MOF sorbents by targeted control of active sites for NH 3 capture and storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

State preparation for quantum algorithms is crucial for achieving high accuracy in quantum chemistry and competing with classical algorithms. The localized active space–unitary coupled cluster (LAS–UCC) algorithm iteratively loads a fragment-based multireference wave function onto a quantum computer. Here, in this study, we compare two state preparation methods, quantum phase estimation (QPE) and direct initialization (DI), for each fragment. We test the two state preparation methods on three systems, ranging from a model system, a set of interacting hydrogen molecules, to more realistic chemical problems, like the C–C double bond breaking in transbutadiene and the spin ladder in a bimetallic system. We analyze the impact of QPE parameters, such as the number of ancilla qubits and Trotter steps, on the prepared state. We find a trade-off between the methods, where DI requires fewer resources for smaller fragments, while QPE is more efficient for larger fragments. Our resource estimates highlight the benefits of system fragmentation in state preparation for subsequent quantum chemical calculations. These findings have broad applications for preparing multireference quantum chemical wave functions on quantum circuits that can be used for realistic chemical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The crystal structure of bacteriophage λ RexA provides novel insights into the DNA binding properties of Rex-like phage exclusion proteins

Abstract RexA and RexB function as an exclusion system that prevents bacteriophage T4rII mutants from growing on Escherichia coli λ phage lysogens. Recent data established that RexA is a non-specific DNA binding protein that can act independently of RexB to bias the λ bistable switch toward the lytic state, preventing conversion back to lysogeny. The molecular interactions underlying these activities are unknown, owing in part to a dearth of structural information. Here, we present the 2.05-Å crystal structure of the λ RexA dimer, which reveals a two-domain architecture with unexpected structural homology to the recombination-associated protein RdgC. Modelling suggests that our structure adopts a closed conformation and would require significant domain rearrangements to facilitate DNA binding. Mutagenesis coupled with electromobility shift assays, limited proteolysis, and double electron–electron spin resonance spectroscopy support a DNA-dependent conformational change. In vivo phenotypes of RexA mutants suggest that DNA binding is not a strict requirement for phage exclusion but may directly contribute to modulation of the bistable switch. We further demonstrate that RexA homologs from other temperate phages also dimerize and bind DNA in vitro. Collectively, these findings advance our mechanistic understanding of Rex functions and provide new evolutionary insights into different aspects of phage biology.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Joint X-ray/neutron structure of Lentinus similis AA9_A at room temperature

Lytic polysaccharide monooxygenases (LPMOs) are copper metalloenzymes which cleave polysaccharides oxidatively and are important in pathogen biology, carbon cycling and biotechnology. The Lentinus similis family AA9 isoform A (LsAA9_A) has been extensively studied as a model system because its activity towards smaller soluble saccharide substrates has allowed detailed structural characterization of its interaction with a variety of substrates by X-ray crystallography at high resolution. Here, the joint X-ray/neutron room-temperature crystallographic structure of carbohydrate-free LsAA9_A in the copper(II) resting state refined against X-ray and neutron data at 2.1 and 2.8 Å resolution, respectively, is presented. The results provide an experimental determination of the protonation states of the copper(II)-coordinating residues and second-shell residues in LsAA9_A, paving the way for future neutron crystallographic studies of LPMO–carbohydrate complexes.

59 BASIC BIOLOGICAL SCIENCES↗