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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Matching Charge Extraction Contact for Wide-Bandgap Perovskite Solar Cells

Efficient wide-bandgap (WBG) perovskite solar cells are needed to boost the efficiency of silicon solar cells to beyond Schottky–Queisser limit, but they suffer from a larger open circuit voltage (V OC ) deficit than narrower bandgap ones. Here, it is shown that one major limitation of V OC in WBG perovskite solar cells comes from the nonmatched energy levels of charge transport layers. Indene-C60 bisadduct (ICBA) with higher-lying lowest-unoccupied-molecular-orbital is needed for WBG perovskite solar cells, while its energy-disorder needs to be minimized before a larger V OC can be observed. A simple method is applied to reduce the energy disorder by isolating isomer ICBA-tran3 from the as-synthesized ICBA-mixture. WBG perovskite solar cells with ICBA-tran3 show enhanced V OC by 60 mV, reduced V OC deficit of 0.5 V, and then a record stabilized power conversion efficiency of 18.5%. This work points out the importance of matching the charge transport layers in perovskite solar cells when the perovskites have a different composition and energy levels.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Toward the analytic bootstrap of energy correlators

In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}$ = 4 super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour techniques, general physical constraints such as pole cancellations, and power correction data in the singular limits to determine its analytic expression. In contrast to previous bootstrap studies restricted to scattering amplitudes for supersymmetric theories, our framework makes use of the properties of Feynman integrals, marking a significant step toward bootstrapping realistic QCD observables. Using this method, we derive analytic expressions for leading-order three-point energy correlators in the multi-collinear limit with equal and unequal energy weights, where the latter are crucial ingredients for projected N -point energy correlators. We also apply the recently developed technique of analytic regression with lattice reduction as a way to bypass needing explicit expressions for the singular limits. Bridging theoretical advances in scattering amplitudes with the renewed interest in weighted cross-sections, our work opens the door to precision tests of QCD dynamics through analytic event-shape predictions.

jet substructure↗
DOE OSTI2022

Disentangling long and short distances in momentum-space TMDs

The extraction of nonperturbative TMD physics is made challenging by prescriptions that shield the Landau pole, which entangle long- and short-distance contributions in momentum space. The use of different prescriptions then makes the comparison of fit results for underlying nonperturbative contributions not meaningful on their own. We propose a model-independent method to restrict momentum-space observables to the perturbative domain. This method is based on a set of integral functionals that act linearly on terms in the conventional position-space operator product expansion (OPE). Artifacts from the truncation of the integral can be systematically pushed to higher powers in Λ QCD /k T . We demonstrate that this method can be used to compute the cumulative integral of TMD PDFs over k T ≤ k$^{cut}_{T}$ in terms of collinear PDFs, accounting for both radiative corrections and evolution effects. This yields a systematic way of correcting the naive picture where the TMD PDF integrates to a collinear PDF, and for unpolarized quark distributions we find that when renormalization scales are chosen near k$^{cut}_{T}$, such corrections are a percent-level effect. We also show that, when supplemented with experimental data and improved perturbative inputs, our integral functionals will enable model-independent limits to be put on the non-perturbative OPE contributions to the Collins-Soper kernel and intrinsic TMD distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

A comparison of segmented abdominopelvic fluid volumes with conventional CT signs of abdominal compartment syndrome in a trauma population

Purpose: To compare the utility of abdominopelvic fluid volume measurements with established computed tomography signs for refractory post-traumatic abdominal compartment syndrome. Methods: This retrospective observational cohort study included 64 consecutive adult trauma patients with preoperative CT and diagnosis of refractory abdominal compartment syndrome requiring decompressive laparotomy at a level I trauma referral center between 2004 and 2014. We hypothesized that abdominal fluid volume measurements would be more predictive of the need for early laparotomy than previously described conventional CT signs of refractory ACS. Abdominopelvic fluid volumes were determined quantitatively using semi-automated segmentation software. The following conventional imaging parameters were recorded: abdominal anteroposterior:transverse ratio (round belly sign); infrahepatic vena cava diameter; distal abdominal aortic diameter; largest single small bowel wall diameter; hydronephrosis, inguinal herniation; and mesenteric and body wall edema. For outcome analysis, patients were stratified into two groups: those who underwent early (< 24 h) and late (≥ 24 h) decompressive laparotomy following CT. Correlation analysis, comparison of means, and multivariate logistic regression were performed. Results: Abdominal fluid volumes (p = 0.001) and anteroposterior:transverse ratio (p = 0.009) were increased and inferior vena cava diameter (p = 0.009) was decreased in the early decompressive laparotomy group. Multivariate analysis including conventional CT variables, fluid volumes, and laboratory values revealed abdominal fluid volumes (p = 0.012; Δ in log odds of 1.002/mL) as the only independent predictor of early decompressive laparotomy. Conclusions: Segmented abdominopelvic free fluid volumes had greater predictive utility for decision to perform early decompressive laparotomy than previously described ACS-related CT signs in trauma patients who developed refractory abdominal compartment syndrome.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Data-Driven, In Situ, Relative Sensor Calibration Based on Waveform Fitting Moment Tensor Inversion

This article presents a deconvolution-based methodology for the relative calibration of acoustic emission sensors. The method uses the observations from multiple acoustic emission arrivals to estimate correction functions that account for instrument response and site effects. The corrections act on the measurements reshaping the wave arrivals, in many cases allowing visible discrimination between compressional and shear phases. The methodology is illustrated with the application on a dataset obtained during the hydraulic fracturing at triaxial stress conditions of a Colton sandstone block. A workflow for the estimation of full moment tensor solutions, including the generation of quality control attributes complements the presentation. The moment tensor solutions display fracture geometries mostly aligned with the main hydraulic fracture’s plane. The style of activation can be associated with an extensive stress regime before breakdown and to a compressional stress regime after breakdown, when the pumps were reversed to withdraw fluid from the block. In conclusion, the source types commonly deviate from the pure double-couple type; however, the deviations are under 30° in the case of opening fractures, and under 20° in the case of closing fractures. Therefore, the acoustic emissions in this experiment are the result of predominantly shearing dislocations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Structural Studies of Fucosylated N-Glycans by Ion Mobility Mass Spectrometry and Collision-Induced Fragmentation of Negative Ions

There is considerable potential for the use of ion mobility mass spectrometry in structural glycobiology due in large part to the gas-phase separation attributes not typically observed by orthogonal methods. Here, we evaluate the capability of traveling wave ion mobility combined with negative ion collision-induced dissociation to provide structural information on N-linked glycans containing multiple fucose residues forming the Lewis{sup x} and Lewis{sup y} epitopes. These epitopes are involved in processes such as cell-cell recognition and are important as cancer biomarkers. Specific information that could be obtained from the intact N-glycans by negative ion CID included the general topology of the glycan such as the presence or absence of a bisecting GlcNAc residue and the branching pattern of the triantennary glycans. Information on the location of the fucose residues was also readily obtainable from ions specific to each antenna. Some isobaric fragment ions produced prior to ion mobility could subsequently be separated and, in some cases, provided additional valuable structural information that was missing from the CID spectra alone. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Improving the real-time probabilistic channel flood forecasting by incorporating the uncertainty of inflow using the particle filter

An accurate and reliable real-time flood forecast is crucial for mitigating flood disasters. The errors associated with the inflow boundary forcing data are considered as an important source of uncertainties in hydraulic model. In this paper, a real-time probabilistic channel flood forecasting model is developed with a novel function to incorporate the uncertainty of the forcing inflow. This new approach couples a hydraulic model with the particle filter (PF) data assimilation algorithm, a sequential Bayesian Monte Carlo method. The stage observations at hydrological stations are assimilated at each time step to update the model states in order to improve the next time step’s forecasting. This new approach is tested against a real flood event occurred in the upper Yangtze River. As compared with the open loop simulations, the evaluations of model performance with several deterministic and probabilistic metrics indicate that the accuracy of the ensemble mean prediction and the reliability of the uncertainty quantification are improved pronouncedly as a result of the PF assimilation. Further assessment of the prediction results at different lead times shows that the improvement of model performance deteriorates with the increase of the lead time due to the gradual diminishing of the updating effect for the initial conditions. Based on the analyses of the number of particles and the assimilation frequency, we find that the optimal number of particles can be determined by balancing the model performance and the computation cost, while a high assimilation frequency is preferred to incorporate the emerging observations to update the model states to match the real conditions.

Channel flood forecasting, probabilistic forecast,↗
DOE OSTI2021

COVID-19 dynamics across the US: A deep learning study of human mobility and social behavior

This paper presents a deep learning framework for epidemiology system identification from noisy and sparse observations with quantified uncertainty. The proposed approach employs an ensemble of deep neural networks to infer the time-dependent reproduction number of an infectious disease by formulating a tensor-based multi-step loss function that allows us to efficiently calibrate the model on multiple observed trajectories. The method is applied to a mobility and social behavior-based SEIR model of COVID-19 spread. The model is trained on Google and Unacast mobility data spanning a period of 66 days, and is able to yield accurate future forecasts of COVID-19 spread in 203 US counties within a time-window of 15 days. Interestingly, a sensitivity analysis that assesses the importance of different mobility and social behavior parameters reveals that attendance of close places, including workplaces, residential, and retail and recreational locations, has the largest impact on the effective reproduction number. Furthermore, the model enables us to rapidly probe and quantify the effects of government interventions, such as lock-down and re-opening strategies. Taken together, the proposed framework provides a robust workflow for data-driven epidemiology model discovery under uncertainty and produces probabilistic forecasts for the evolution of a pandemic that can judiciously provide information for policy and decision making. All codes and data accompanying this manuscript are available at https://github.com/PredictiveIntelligenceLab/DeepCOVID19.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Fatigue of laser powder bed fusion processed 17-4 stainless steel using prior process exposed powder feedstock

The rapid pace of development seen in the metal additive manufacturing (AM) process of laser powder-bed fusion (LPBF) requires in-step advances in processes qualification to enable full-scale adoption. This particularly applies to quantifying how powder feedstock conditions impact end-component quality. Here this study examines how in-machine 17-4 stainless steel powder feedstocks are affected by prior LPBF processes, and how these effects impact subsequent builds. Examinations of powder morphology, chemistry, flowability, and rheology were conducted to characterize the powder conditions. The resultant effects of powder feedstock condition on produced component quasi-static tensile and high-cycle fatigue properties were analyzed. Fatigue life was analyzed using a reliability modeling approach that enabled a robust statistical comparison of life. Powder characteristics were found to evolve with powder exposure to prior LPBF processes, particularly in the extremes of powder size distribution and measures of bulk flow. No significant effects of these changes on tensile properties were observed. Reliability modeling methods, including the lognormal and Weibull distributions as well as the empirical survival function, are shown to be effective tools for modeling fatigue variability in LPBF manufactured components. Through these tools, fatigue life was found to be invariant with changes in powder condition.

42 ENGINEERING↗
DOE OSTI2014

Effect of heat input on the microstructure, residual stresses and corrosion resistance of 304L austenitic stainless steel weldments

Austenitic stainless steels are widely used in high performance pressure vessels, nuclear, chemical, process and medical industry due to their very good corrosion resistance and superior mechanical properties. However, austenitic stainless steels are prone to sensitization when subjected to higher temperatures (673 K to 1173 K) during the manufacturing process (e.g. welding) and/or certain applications (e.g. pressure vessels). During sensitization, chromium in the matrix precipitates out as carbides and intermetallic compounds (sigma, chi and Laves phases) decreasing the corrosion resistance and mechanical properties. In the present investigation, 304L austenitic stainless steel was subjected to different heat inputs by shielded metal arc welding process using a standard 308L electrode. The microstructural developments were characterized by using optical microscopy and electron backscattered diffraction, while the residual stresses were measured by X-ray diffraction using the sin{sup 2}ψ method. It was observed that even at the highest heat input, shielded metal arc welding process does not result in significant precipitation of carbides or intermetallic phases. The ferrite content and grain size increased with increase in heat input. The grain size variation in the fusion zone/heat affected zone was not effectively captured by optical microscopy. This study shows that electron backscattered diffraction is necessary to bring out changes in the grain size quantitatively in the fusion zone/heat affected zone as it can consider twin boundaries as a part of grain in the calculation of grain size. The residual stresses were compressive in nature for the lowest heat input, while they were tensile at the highest heat input near the weld bead. The significant feature of the welded region and the base metal was the presence of a very strong texture. The texture in the heat affected zone was almost random. - Highlights: • Effect of heat input on microstructure, residual stresses and corrosion is studied. • HAZ and width of dendrite in the welded region increase with heat input. • Residual stresses are tensile near the welded region after the highest heat input. • Welded region has the highest pit density after highest heat input. • Dendrites and δ-ferrite were highly oriented in the welded region.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Self-catalysed InAs{sub 1-x}Sb{sub x} nanowires grown directly on bare Si substrates

Highlights: • Self-catalysed InAs{sub 1-x}Sb{sub x} nanowires grown directly on bare Si substrates. • InAs{sub 1-x}Sb{sub x} nanowires directly grown on bare Si substrates without employing the commonly used nucleation nanowire stems which could be problematic in device applications. • Pre-deposited Indium droplets were employed to facilitate InAs{sub 1-x}Sb{sub x} nanowire nucleation and growth. • Unravels a promising route for the direct integration of InAs{sub 1-x}Sb{sub x} nanowires with the well-established Silicon platform. - Abstract: We report the self-catalysed growth of InAs{sub 1-x}Sb{sub x} nanowires directly on bare Si substrates. Vertically aligned and non-tapered InAs{sub 1-x}Sb{sub x} nanowires were realized via indium-assisted nucleation without using nanowire stems. The compositions of the InAs{sub 1-x}Sb{sub x} nanowires were determined by high resolution X-ray diffraction (HRXRD). It is observed that the geometry of the nanowires is modified by the Sb flux resulting in an almost doubling of the lateral dimension and a corresponding suppression in the axial growth of the InAs{sub 1-x}Sb{sub x} nanowires. This observation unravels a method to modify the geometry of InAs nanowire and open up a promising route for the direct integration of InAs{sub 1-x}Sb{sub x} nanowires with the well-established Si platform.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accounting for erroneous model structures in biokinetic process models

In engineering practice, model-based design requires not only a good process-based model, but also a good description of stochastic disturbances and measurement errors to learn credible parameter values from observations. However, typical methods use Gaussian error models, which often cannot describe the complex temporal patterns of residuals. Consequently, this results in overconfidence in the identified parameters and, in turn, optimistic reactor designs. Here, we assess the strengths and weaknesses of a method to statistically describe these patterns with autocorrelated error models. This method produces increased widths of the credible prediction intervals following the inclusion of the bias term, in turn leading to more conservative design choices. However, we also show that the augmented error model is not a universal tool, as its application cannot guarantee the desired reliability of the resulting wastewater reactor design.

42 ENGINEERING↗
DOE OSTI2013

Contribution of cooperative sector recycling to greenhouse gas emissions reduction: A case study of Ribeirão Pires, Brazil

Highlights: • Cooperative recycling achieves environmental, economic and social objectives. • We calculate GHG emissions reduction for a recycling cooperative in São Paulo, Brazil. • The cooperative merits consideration as a Clean Development Mechanism (CDM) project. • A CDM project would enhance the achievements of the recycling cooperative. • National and local waste management policies support the recycling cooperative. - Abstract: Solid waste, including municipal waste and its management, is a major challenge for most cities and among the key contributors to climate change. Greenhouse gas emissions can be reduced through recovery and recycling of resources from the municipal solid waste stream. In São Paulo, Brazil, recycling cooperatives play a crucial role in providing recycling services including collection, separation, cleaning, stocking, and sale of recyclable resources. The present research attempts to measure the greenhouse gas emission reductions achieved by the recycling cooperative Cooperpires, as well as highlight its socioeconomic benefits. Methods include participant observation, structured interviews, questionnaire application, and greenhouse gas accounting of recycling using a Clean Development Mechanism methodology. The results show that recycling cooperatives can achieve important energy savings and reductions in greenhouse gas emissions, and suggest there is an opportunity for Cooperpires and other similar recycling groups to participate in the carbon credit market. Based on these findings, the authors created a simple greenhouse gas accounting calculator for recyclers to estimate their emissions reductions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Ion Beam Induced Artifacts in Lead-Based Chalcogenides

Abstract Metal chalcogenides have attracted great attention because of their broad applications. It has been well acknowledged that microstructure can alter the intrinsic properties and performance of metal chalcogenides. The structure–property–performance relationships can be investigated at atomic scale with scanning transmission and transmission electron microscopy (STEM and TEM). Nevertheless, careful specimen preparation is paramount for accurate analyses and interpretations. In this work, we compare the effects of a variety of well-established TEM specimen preparation methods on the observed microstructure of an ingot stoichiometric lead telluride (PbTe). Most importantly, from aberration corrected STEM and first principles calculations, we discovered that argon (Ar) ion milling can lead to surface irradiation damage in the form of Pb vacancy clusters and self-interstitial atom (SIA) clusters. The SIA clusters appear as orthogonal nanoscale features when characterized along the <001> crystal orientation of the rock salt structured PbTe. This obfuscates the interpretation of the intrinsic microstructure of metal chalcogenides, especially lead chalcogenides. We demonstrate that with sufficiently low energy (300 eV) Ar ion cleaning or appropriate high-temperature annealing, the surface damage layer can be properly cleaned and the orthogonal nanoscale features are significantly reduced. This reveals the materials’ intrinsic structure and can be used as the standard protocol for future TEM specimen preparation of lead-based chalcogenide materials.

Materials Science↗
DOE OSTI2018

Structure and Thermal Stability of (H 2 O) 4 Tetrahedron and (H 2 O) 6 Hexagon Adsorbed on NaY Zeolite Studied by Synchrotron-Based Time-Resolved X-ray Diffraction

Water adsorption and desorption features play an important role in determining the adsorptive and catalytic properties of zeolites. In this study, the extraframework structure (water and cations) in NaY faujasite zeolite was studied by synchrotron-based in situ time-resolved X-ray diffraction (TR-XRD) in combination with the Rietveld refinement method. It was observed that Na cations locating at different sites migrated between each other during the dehydration process. Water molecules at three separate sites showed interesting geometries: (H 2 O) 4 tetrahedron W1, (H 2 O) 6 ice-like hexagonal W2, and disordered triangle W3. Interactions between each form of water and Na cations were deeply investigated. Here, the stability of the waters followed the sequence of W1 > W3 > W2. This work provides insights into both framework structure and cation positions of model zeolite under actual working conditions, which helps fully understand the properties of zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Probing Fe–V Bonding in a C 3 -Symmetric Heterobimetallic Complex

Direct metal–metal bonding of two distinct first-row transition metals remains relatively unexplored compared to their second- and third-row heterobimetallic counterparts. Herein, a recently reported Fe–V triply bonded species, [V( i PrNPPh 2 ) 3 FeI] (1; Kuppuswamy, S.; Powers, T. M.; Krogman, J. P.; Bezpalko, M. W.; Foxman, B. M.; Thomas, C. M. Vanadium–iron complexes featuring metal–metal multiple bonds. Chem. Sci. 2013, 4, 3557–3565), is studied using high-frequency electron paramagnetic resonance, field- and temperature-dependent 57 Fe nuclear gamma resonance (Mössbauer) spectroscopy, and high-field electron-electron double resonance detected nuclear magnetic resonance. From the use of this suite of physical methods, we have observed the electronic structure of 1. These studies allow us to establish the effective $ \tilde{g} $ tensors as well as the Fe/V electro-nuclear hyperfine interaction tensors of the spin S = 1/2 ground state. We have rationalized these tensors in the context of ligand field theory supported by quantum chemical calculations. This theoretical analysis suggests that the S = 1/2 ground state originates from a single unpaired electron predominately localized on the Fe site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Constraining Aging Processes of Black Carbon in the Community Atmosphere Model Using Environmental Chamber Measurements

Abstract The direct radiative forcing of black carbon aerosol (BC) on the Earth system remains unsettled, largely due to the uncertainty with physical properties of BC throughout their lifecycle. Here we show that ambient chamber measurements of BC properties provide a novel constraint on the crude BC aging representation in climate models. Observational evidence for significant absorption enhancement of BC can be reproduced when the aging processes in the four‐mode version of the Modal Aerosol Module (MAM4) aerosol scheme in the Community Atmosphere Model version 5 are calibrated by the recent in situ chamber measurements. An observation‐based scaling method is developed in the aging timescale calculation to alleviate the influence of biases in the simulated model chemical composition. Model sensitivity simulations suggest that the different monolayer settings in the BC aging parameterization of MAM4 can cause as large as 26% and 24% differences in BC burden and radiative forcing, respectively. We also find that an increase in coating materials (e.g., sulfate and secondary organic aerosols) reduces BC lifetime by increasing the hygroscopicity of the mixture but enhances its absorption, resulting in a net increase in BC direct radiative forcing. Our results suggest that accurate simulations of BC aging processes as well as other aerosol species are equally important in reducing the uncertainty of BC forcing estimation.

54 ENVIRONMENTAL SCIENCES↗