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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies

Hydrogen energy-based electrochemical energy conversion technologies offer the promise of enabling a transition of the global energy landscape from fossil fuels to renewable energy. Here, we present a comprehensive review of the fundamentals of electrocatalysis in alkaline media and applications in alkaline-based energy technologies, particularly alkaline fuel cells and water electrolyzers. Anion exchange (alkaline) membrane fuel cells (AEMFCs) enable the use of nonprecious electrocatalysts for the sluggish oxygen reduction reaction (ORR), relative to proton exchange membrane fuel cells (PEMFCs), which require Pt-based electrocatalysts. However, the hydrogen oxidation reaction (HOR) kinetics is significantly slower in alkaline media than in acidic media. Understanding these phenomena requires applying theoretical and experimental methods to unravel molecular-level thermodynamics and kinetics of hydrogen and oxygen electrocatalysis and, particularly, the proton-coupled electron transfer (PCET) process that takes place in a proton-deficient alkaline media. Extensive electrochemical and spectroscopic studies, on single-crystal Pt and metal oxides, have contributed to the development of activity descriptors, as well as the identification of the nature of active sites, and the rate-determining steps of the HOR and ORR. Among these, the structure and reactivity of interfacial water serve as key potential and pH-dependent kinetic factors that are helping elucidate the origins of the HOR and ORR activity differences in acids and bases. Additionally, deliberately modulating and controlling catalyst-support interactions have provided valuable insights for enhancing catalyst accessibility and durability during operation. The design and synthesis of highly conductive and durable alkaline membranes/ionomers have enabled AEMFCs to reach initial performance metrics equal to or higher than those of PEMFCs. We emphasize the importance of using membrane electrode assemblies (MEAs) to integrate the often separately pursued/optimized electrocatalyst/support and membranes/ionomer components. Operando/in situ methods, at multiscales, and ab initio simulations provide a mechanistic understanding of electron, ion, and mass transport at catalyst/ionomer/membrane interfaces and the necessary guidance to achieve fuel cell operation in air over thousands of hours. We hope that this Review will serve as a roadmap for advancing the scientific understanding of the fundamental factors governing electrochemical energy conversion in alkaline media with the ultimate goal of achieving ultralow Pt or precious-metal-free high-performance and durable alkaline fuel cells and related technologies.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Spatially Resolved Performance Analysis for Perovskite Solar Cells

This review explores the current state of the art in spatially resolved characterization of mixed-halide perovskite solar cells. As the size of perovskite cells and modules continues to grow, quantification of the spatial distribution of key cell parameters will become increasingly valuable in predicting ultimate cell-level performance and tracking process homogeneity. Here, both high resolution microscopic approaches using scanning techniques and camera-based methods for full-area cell and/or module analysis are discussed. The value of this local data in predicting performance losses at the cell level is particularly emphasized. Measurable physical parameters sensitive to losses of voltage, current, fill factor, and efficiency are discussed together with selected experimental results. It is demonstrated that a combination of spatially resolved cell parameter mapping/imaging can be used to quantitatively discriminate various loss contributions at high resolution. The impact and control of inhomogeneities become particularly important when upscaling from small devices to large formats compatible with industrial mass production.

14 SOLAR ENERGY↗
DOE OSTI2024

Global brain activity and its coupling with cerebrospinal fluid flow is related to tau pathology

Abstract INTRODUCTION Factors responsible for the deposition of pathological tau in the brain are incompletely understood. This study links macroscale tau deposition in the human brain to cerebrospinal fluid (CSF) flow dynamics using resting‐state functional magnetic resonance imaging (rsfMRI). METHODS Low‐frequency (< 0.1 Hz) resting‐state global brain activity is coupled with CSF flow and potentially reflects CSF dynamics‐related clearance. We examined the correlation between rsfMRI measures of CSF inflow and global activity (gBOLD–CSF coupling) as a predictor, interacting with amyloid beta (Aβ), of tau and cortical thickness (dependent variables) across Alzheimer's Disease Neuroimaging Initiative (ADNI) participants from cognitively unimpaired through mild cognitive impairment (MCI) and Alzheimer's disease (AD). RESULTS Tau deposition in Aβ+ participants, accompanied by cortical thinning and cognitive decline, is associated with decreased gBOLD–CSF coupling. Tau mediates the relationship between coupling and thickness. DISCUSSION Findings suggest that resting‐state global brain activity and CSF movements comodulate Alzheimer's tau deposition, presumably related to CSF clearance. Highlights A non‐invasive functional magnetic resonance imaging (fMRI) assessment of a CSF clearance‐related process is carried out. Global brain activity is coupled with CSF inflow in human fMRI during resting state. Global fMRI–CSF coupling is correlated with tau in Alzheimer's disease (AD). This coupling measure is also associated with cortical thickness, mediated by tau.

Neurosciences & Neurology↗
DOE OSTI2022

Unpolarized transverse momentum distributions from a global fit of Drell-Yan and semi-inclusive deep-inelastic scattering data

We present an extraction of unpolarized transverse-momentum-dependent parton distribution and fragmentation functions based on more than two thousand data points from several experiments for two different processes: semi-inclusive deep-inelastic scattering and Drell-Yan production. The baseline analysis is performed using the Monte Carlo replica method and resumming large logarithms at N 3 LL accuracy. The resulting description of the data is very good (χ 2 /N dat = 1.06). For semi-inclusive deep-inelastic scattering, predictions for multiplicities are normalized by factors that cure the discrepancy with data introduced by higher-order perturbative corrections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Emerging Technologies for Decarbonizing Silicon Production

Abstract Silicon (Si) is an important material for alloying, solar photovoltaics, and electronics. However, current methods of producing silicon require energy consumption of around 11–13 kWh/kg Si and direct carbon emissions are 4.7–5 tons CO 2 per ton Si which conflicts with global efforts to limit climate change. In this work, we discuss several promising methods for reducing or eliminating carbon emissions from the silicon production process. Such methods include using biocarbon, integrating the current process with carbon capture and utilization/storage (CCU/CCS), metallothermic reduction, hydrogen reduction, and molten salt electrolysis. We present the positive aspects and challenges of each approach. Biocarbon coupled with CCU/CCS is the most industrially mature technology and can be carbon–neutral or -negative but is not carbon-free. Hydrogen directly reducing silicon dioxide is not thermodynamically favorable, but it may be viable to use hydrogen in conjunction with other processes to reduce emissions. Metallothermic and electrochemical methods of production are promising and have the potential to create high-purity silicon with no reduction-related carbon emissions but have only been demonstrated at lab scale. Economic viability will likely be the next determining factor for which technologies are more widely researched and implemented. Graphical Abstract

08 HYDROGEN↗
DOE OSTI2025

A stress-sensitive precipitate nucleation model beyond classical nucleation theory

The dynamic evolution of precipitates and second phases dictates the strength and stability of most engineering alloys. By design, or as a consequence of thermo-mechanical aging, engineering metals and alloys often form precipitates of second phases when subjecting to diverse thermal and mechanical loads. Precipitation is governed by several factors, including the alloy’s composition, processing/operating temperature, and stresses — either as a result of external loads or from residual stresses. However, state-of-the-art models for precipitate nucleation (i.e., classical nucleation theory) typically lacks consistent method to capture the effects of externally applied and/or internal stresses on nucleation; thereby severely limiting the applicability of these models to complex materials systems and to representative loading scenarios. Here, in this work, we extend upon classical nucleation theory to account for the effect of stresses on precipitation kinetics and thermodynamics. This is achieved via the use of an Eshelbian micromechanics framework keeping track of (i) the stress build up resulting from second phase formation as a function of mechanical load and, (ii) the effects of dislocations on precipitate formation. This new model is applied to σ precipitate in Fe–Cr binary alloys and M 23 C 6 precipitate in 316H stainless steel (SS). Simulations demonstrate the important role of both the remotely applied loads and dislocation pile ups on precipitate nucleation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Photovoltaic Cleaning Frequency Optimization Under Different Degradation Rate Patterns

Dust accumulation significantly affects the performance of photovoltaic modules and its impact can be mitigated by various cleaning methods. Optimizing the cleaning frequency is essential to minimize the soiling losses and, at the same time, the costs. However, the effectiveness of cleaning lowers with time because of the reduced energy yield due to degradation. Additionally, economic factors such as the escalation in electricity price and inflation can compound or counterbalance the effect of degradation on the soiling mitigation profits. The present study analyzes the impact of degradation, escalation in electricity price and inflation on the revenues and costs of cleanings and proposes a methodology to maximize the profits of soiling mitigation of any system. Here, the energy performance and soiling losses of a 1 MW system installed in southern Spain were analyzed and integrated with theoretical linear and nonlinear degradation rate patterns. The Levelized Cost of Energy and Net Present Value were used as criteria to identify the optimum cleaning strategies. The results showed that the two metrics convey distinct cleaning recommendations, as they are influenced by different factors. For the given site, despite the degradation effects, the optimum cleaning frequency is found to increase with time of operation.

14 SOLAR ENERGY↗
DOE OSTI2021

A review of imputation strategies for isobaric labeling-based shotgun proteomics

The throughput efficiency and increased depth of coverage provided by isobaric-labeled proteomics measurements have led to increased usage of these techniques. However, the structure of missing data is uniquely different than unlabeled studies. In this review, we compare the efficacy of nine imputation methods on a CPTAC proteomics iTRAQ dataset. Imputation methods were evaluated with regard to accuracy, variability, statistical hypothesis test inference and run time over datasets consisting of varying number of iTRAQ plexes and percentages of missing data. In general, expectation maximization and random forest imputation methods yielded the best performances, and constant-based methods performed poorly consistently across all dataset sizes and percentages of missing values. For datasets with small sample sizes and higher percentages of missing data, results indicate that statistical inference with no imputation may be preferable. Based on the findings in this review, there are core imputation methods that perform higher for isobaric-labeled proteomics data, but great care and consideration as to whether imputation should be used should be given for datasets comprised of a small number of samples, as well as to factors such as computational time and reproducibility of imputation values.

Bramer, Lisa M.↗
DOE OSTI2021

Towards validation of combined-accelerated stress testing through failure analysis of polyamide-based photovoltaic backsheets

Abstract Novel methods for advancing reliability testing of photovoltaic (PV) modules and materials have recently been developed. Combined-accelerated stress testing (C-AST) is one such method which has demonstrated reliable reproduction of some field-failures which were not reproducible by standard certification tests. To increase confidence and assist in the development of C-AST, and other new testing protocols, it is important to validate that the failure modes observed and mechanisms induced are representative of those observed in the field, and not the product of unrealistic stress conditions. Here we outline a method using appropriate materials characterization and modelling to validate the failure mechanisms induced in C-AST such that we can increase confidence in the test protocol. The method is demonstrated by applying it to a known cracking failure of a specific polyamide (PA)-based backsheet material. We found that the failure of the PA-based backsheet was a result of a combination of stress factors. Photo-oxidation from ultra-violet (UV) radiation exposure caused a reduction in fracture toughness, which ultimately lead to the cracking failure. We show that the chemical and structural changes observed in the backsheet following C-AST aging were also observed in field-aged samples. These results increase confidence that the conditions applied in C-AST are representative of the field and demonstrates our approach to validating the failure mechanisms induced.

14 SOLAR ENERGY↗
DOE OSTI2024

Review of the second charged-particle transport coefficient code comparison workshop

We report the results of the second charged-particle transport coefficient code comparison workshop, which was held in Livermore, California on 24–27 July 2023. This workshop gathered theoretical, computational, and experimental scientists to assess the state of computational and experimental techniques for understanding charged-particle transport coefficients relevant to high-energy-density plasma science. Data for electronic and ionic transport coefficients, namely, the direct current electrical conductivity, electron thermal conductivity, ion shear viscosity, and ion thermal conductivity were computed and compared for multiple plasma conditions. Additional comparisons were carried out for electron–ion properties such as the electron–ion equilibration time and alpha particle stopping power. Overall, 39 participants submitted calculated results from 18 independent approaches, spanning methods from parameterized semi-empirical models to time-dependent density functional theory. In the cases studied here, we find significant differences—several orders of magnitude—between approaches, particularly at lower temperatures, and smaller differences—roughly a factor of five—among first-principles models. We investigate the origins of these differences through comparisons of underlying predictions of ionic and electronic structure. The results of this workshop help to identify plasma conditions where computationally inexpensive approaches are accurate, where computationally expensive models are required, and where experimental measurements will have high impact.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Coulomb corrections for the nonflip and spin-flip electromagnetic 𝑝 ↑⁢ 𝐴 amplitudes

It is demonstrated that, within the eikonal approach, the Coulomb corrections to the elastic electromagnetic nonflip and spin-flip proton-nucleus amplitudes are identical when the two amplitudes share the same exponential form factors. This result allows Coulomb corrections to be computed numerically, and with high precision, for both electromagnetic and hadronic elastic 𝑝 ↑⁢ 𝐴 amplitudes in the massless-photon limit, including the effects of soft magnetic photon exchange. The method relies on analytical expressions and numerical integrations over a finite impact-parameter range with nonsingular integrands, providing a practical and systematically controlled framework for phenomenological applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Quantum state preparation by adiabatic evolution with custom gates

Quantum state preparation by adiabatic evolution is currently rendered ineffective by the long implementation times of the underlying quantum circuits, comparable to the decoherence time of present and near-term quantum devices. These implementation times can be significantly reduced by realizing these circuits with custom gates. Using classical computing, we model the output of a realistic two-qubit processor implementing the adiabatic evolution of a two-spin system by means of custom gates. This modeled output is then compared with the results of quantum simulations solving the same problem on IBM Quantum (IBMQ) systems. Additionally, when used to emulate the behavior of the IBMQ quantum circuit, our realistic model yields state fidelities ranging from 65% to 85%, similar to the actual performance of a diverse set of IBMQ devices. When we reduced the implementation time by using custom gates, however, the loss of fidelity was reduced by at least a factor of 4, allowing us to accurately extract the energy of the target state. This improvement is enough to render adiabatic evolution useful for quantum state preparation for small systems or as a preconditioner for other state preparation methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Bayesian analysis of the Zn 70 ( d , He 3 ) Cu 69 transfer reaction

Transfer reactions provide information about the single-particle nature of nuclear levels. In particular, the differential cross sections from these measurements are sensitive to the angular momentum of the transferred particle and the spectroscopic factor of the populated level. However, the process of extracting these properties is subject to uncertainties, both from experimental and theoretical sources. By integrating the distorted wave Born approximation into a Bayesian model, we propagate these uncertainties through to the spectroscopic factors and orbital angular momentum values. We use previously reported data of the proton pickup reaction Zn 70 ( d , He 3 ) Cu 69 as an example. By accounting for uncertainties in the experimental data, optical model parameters, and reaction mechanism, we find that the extracted spectroscopic factors for low-lying states of 69 Cu are subject to large, asymmetric uncertainties ranging from 35 to 108%. Additionally, Bayesian model comparison is employed to assign probabilities to each of the allowed angular momentum transfers. This method confirms the assignments for many states, but suggests that the data for a state lying at 3.70 MeV are better characterized by an ℓ =3 transfer, rather than the previously reported ℓ =2 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Ab Initio Nuclear Thermodynamics

Here, we propose a new Monte Carlo method called the pinhole trace algorithm for ab initio calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional grand-canonical ensemble calculations can be as large as a factor of one thousand. Using a leading-order effective interaction that reproduces the properties of many atomic nuclei and neutron matter to a few percent accuracy, we determine the location of the critical point and the liquid-vapor coexistence line for symmetric nuclear matter with equal numbers of protons and neutrons. We also present the first ab initio study of the density and temperature dependence of nuclear clustering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Analytical desmearing of Bonse–Hart ultra-small-angle neutron scattering data via truncated Abel inversion

A non-iterative analytical framework based on the truncated Abel inversion is developed for desmearing Bonse–Hart ultra-small-angle neutron scattering (USANS) data. The method directly inverts the slit-averaged intensity without empirical extrapolation or iterative regularization, establishing a closed-form relationship between the measured and intrinsic scattering profiles. Numerical benchmarks on representative models, including a rigid-line form factor, a Lorentzian function and a fractal structural model, demonstrate quantitative recovery of the ground-truth intensity across the full Q range. Application to a deuterated polystyrene/poly(2-vinylpyridine) blend further confirms that the approach yields smooth continuous profiles consistent with companion small-angle neutron scattering data. The truncated Abel inversion thus provides a stable, model-independent and physically transparent route for accurate desmearing of Bonse–Hart USANS measurements.

Huang, Guan-Rong [National Tsing Hua University, T↗
DOE OSTI2021

New high-throughput endstation to accelerate the experimental optimization pipeline for synchrotron X-ray footprinting

Synchrotron X-ray footprinting (XF) is a growing structural biology technique that leverages radiation-induced chemical modifications via X-ray radiolysis of water to produce hydroxyl radicals that probe changes in macromolecular structure and dynamics in solution states of interest. The X-ray Footprinting of Biological Materials (XFP) beamline at the National Synchrotron Light Source II provides the structural biology community with access to instrumentation and expert support in the XF method, and is also a platform for development of new technological capabilities in this field. Hee, the design and implementation of a new high-throughput endstation device based around use of a 96-well PCR plate form factor and supporting diagnostic instrumentation for synchrotron XF is described. This development enables a pipeline for rapid comprehensive screening of the influence of sample chemistry on hydroxyl radical dose using a convenient fluorescent assay, illustrated here with a study of 26 organic compounds. The new high-throughput endstation device and sample evaluation pipeline now available at the XFP beamline provide the worldwide structural biology community with a robust resource for carrying out well optimized synchrotron XF studies of challenging biological systems with complex sample compositions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Side-by-Side Comparison of Subhourly Clipping Models

Over the past several years there have been numerous attempts at quantifying the inherent power clipping of inverters due to subhourly irradiance variability that is not captured in hourly PV performance models. Different models have been proposed to correct for these clipping losses in PV performance estimates, including matrix lookup models, distribution modeling of the PV power performance within a given hour, and machine learning methods. To date, there have been few comprehensive quantitative comparisons of these inverter clipping correction modeling approaches to evaluate the effectiveness of these approaches in predicting the actual behavior of PV system inverter clipping. In this study, we perform such a comparison, evaluating the Allen and Walker correction loss modeling approaches recently implemented in the System Advisor Model (SAM) against clipping losses modeled with 1-minute climate data. These comparisons were performed across a variety of climate locations and inverter loading ratios to thoroughly analyze the effectiveness of these modeling approaches relative to each other. Results from this analysis reveal that both clipping correction approaches improve annual energy accuracy to within 2% of 1-minute modeled energy yield. The two models predict annual clipping loss more accurately than simple hourly power limit clipping, with the Allen method typically being slightly more accurate at typical ILR values and the Walker method often being slightly more accurate at high ILR values The models can improve accuracy over the status quo clipping approach up to 3 percentage points in systems with ILR of 2.0, showing the importance of this modeling factor in energy yield estimates.

accuracy↗
DOE OSTI2021

A gene-editing/complementation strategy for tissue-specific lignin reduction while preserving biomass yield

Lignification of secondary cell walls is a major factor conferring recalcitrance of lignocellulosic biomass to deconstruction for fuels and chemicals. Genetic modification can reduce lignin content and enhance saccharification efficiency, but usually at the cost of moderate-to-severe growth penalties. We have developed a method, using a single DNA construct that uses CRISPR–Cas9 gene editing to knock-out expression of an endogenous gene of lignin monomer biosynthesis while at the same time expressing a modified version of the gene’s open reading frame that escapes cutting by the Cas9 system and complements the introduced mutation in a tissue-specific manner. Expressing the complementing open reading frame in vessels allows for the regeneration of Arabidopsis plants with reduced lignin, wild-type biomass yield, and up to fourfold enhancement of cell wall sugar yield per plant. The above phenotypes are seen in both homozygous and bi-allelic heterozygous T1 lines, and are stable over at least four generations. The method provides a rapid approach for generating reduced lignin trees or crops with one single transformation event, and, paired with a range of tissue-specific promoters, provides a general strategy for optimizing loss-of-function traits that are associated with growth penalties. This method should be applicable to any plant species in which transformation and gene editing are feasible and validated vessel-specific promoters are available.

59 BASIC BIOLOGICAL SCIENCES↗