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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Predicting the Electronic Properties of 3D, Million-atom Semiconductor nanostructure Architectures

This final report describes the work done by Jack Dongarra (University Distinguished Professor) and Stanimire Tomov (Research Scientist) related to the DOE project entitled Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures. In this project we addressed the mathematical methodology required to calculate the electronic and transport properties of large nanostructures with comparable accuracy and reliability to that of current ab initio methods. This capability is critical for further developing the field, yet it is missing in all the existing computational methods. Additionally, quantitative comparisons with experiments are often needed for a qualitative understanding of the physics, and for guiding the design of new nanostructures. We focused on the mathematical challenges of the project, in particular on solvers and preconditioners for large scale eigenvalue problems that occur in the computation of electronic states of large nanosystems. Usually, the states of interest lie in the interior of the spectrum and their computation poses great difficulties for existing algorithms. The electronic properties of a semiconductor nanostructure architecture can be predicted/determined by computing its band structure. Of particular importance are the 'band edge states' (electronic states near the energy gap) which can be computed from a properly defined interior eigenvalue problem. Our primary mathematics and computational challenge here has been to develop an efficient solution methodology for finding these interior states for very large systems. Our work has produced excellent results in terms of developing both new and extending current state-of-the-art techniques.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Direct observation of dislocation structure evolution in SRF cavity niobium using electron channeling contrast imaging

Two major goals of superconducting radio frequency cavity research and development are achieving higher accelerating gradient and gaining the highest quality factor, a measure of efficiency. However, the consistent improvement of these performance metrics is restricted by many factors, one of which is microstructural defects, such as dislocation substructures within the material. In this work, dislocation evolution is compared in four samples extracted from a 2.8 mm thick large-grain niobium slice, with tensile axes chosen to generate specific dislocation structures during subsequent deformation. The four samples are (1) as-extracted, (2) extracted and annealed, (3) extracted and then deformed to 40% tensile strain, and (4) extracted, annealed at 800 °C 2 h, and then deformed to 40% strain. Electron channeling contrast imaging was performed on all samples to characterize initial dislocation density and dislocation structure evolution due to annealing and deformation, and related to the mechanical behavior observed in stress-strain curves. A fundamental understanding of dislocation evolution in niobium is necessary to develop computational models to simulate cavity forming, which could enable new processing methods for cavity fabrication to be identified that could lead to improved performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2016

Exploring the Science Trade Space with the JPL Innovation Foundry A-Team

The JPL Innovation Foundry has established a new approach for exploring, developing, and evaluating early concepts with a group called the Architecture Team (A-Team). The A-Team combines innovative collaborative methods and facilitated sessions with subject matter experts and analysis tools to help mature mission concepts. Science, implementation, and programmatic elements are all considered during an ATeam study. In these studies, Concept Maturity Levels (CML) are used to group methods. These levels include idea generation and capture (CML 1), initial feasibility assessment (CML 2), and trade space exploration (CML 3). Methods used for exploring the science objectives, feasibility, and scope will be described including use of a new technique for understanding the most compelling science, called a Science Return Diagram (SRD). In the process of developing the SRD, gradients in the science trade space are uncovered along with their implications for implementation and mission architecture. Special attention is paid towards developing complete investigations, establishing a series of logical claims that lead to the natural selection of a measurement approach. Over 20 science-focused A-Team studies have used these techniques to help science teams refine their mission objectives, make implementation decisions and reveal the mission concept’s most compelling science. This paper will describe the A-Team process for exploring the mission concept's science trade space and the Science Return Diagram technique.In June of 2011 a new collaborative engineering approach forearly concept formulation began in the JPL InnovationFoundry [1], six months later becoming the “A-Team” [2].Responding to a need for exploring mission architecturelevel trades [3], the A-Team precedes Team X [4,5] in asequence of concurrent engineering teams at JPL that can beused to mature a concept from a “cocktail napkin” level ideato a complete mission point design. The A-Team efficientlyexplores the science, implementation, and programmatictrade space in early concept formulation. Small, facilitatedgroups of experts generate innovative ideas, quantitativelyassess feasibility, and discover key sensitivities in the tradespace through collaborative analysis and use of advancedmethods and tools. The A-Team process builds off theexperience within JPL and other recent approaches to earlyconcept formulation [6] including best practices of the JPLInnovation Foundry, Project Systems Engineering &Formulation Section, Team Eureka and the Rapid MissionArchitecture Team[7].The A-Team is a focal point for innovative formulationapproaches and people within JPL. It relies on a largebackground of study resources, creative thinkers and “greybeard” scrutinizers, advanced tools, and subject matterexperts with both breadth and depth in experience andexpertise that are all available at JPL. The A-Team isdesigned to be a rapid and efficient process takingapproximately 6 weeks (the entire process can be as short asjust a few days or as long as up to three months) and costingthe equivalent of a work-month of a full-time employee orless. Studies begin with detailed planning and client reviewfollowed by study sessions, analysis work, and reporting.The staffing on each study is customized to the study goalsand objectives, and it is addressed early in the A-Teamprocess. Sessions are generally half-day or whole-day eventsand conducted over a series of days with focused agendas thatare moderated by a trained facilitator. Preliminary results andknowledge capture are available within hours of each session,and a final report is generally available two weeks later.One of the biggest challenges facing early conceptdevelopment is understanding the gradient in science returnversus various available mission scenarios and payload options. Often times, major areas of scientific inquiry havealready been prioritized by science groups, including throughthe National Research Council’s Decadal Studies inAstronomy, Planetary, and Earth Science. Yet science teamscontinue to struggle, especially in competitive missionsolicitations, to capture the right amount of scope that’sachievable within the cost constraints of the opportunity.Often the desire to completely and comprehensively study ascience area in just one mission (after all, true missionopportunities are rare) drives teams to take on too much,providing requirements that are unachievable within theresources of the opportunity without inducing unacceptableimplementation risk. Alternatively, science teams can seekto reduce risk by using an established instrument, but havenot thought through the traceability and key aspects of thescience question to justify its use. Both scenarios lead to badassumptions at the beginning of the concept development thatcan then ripple through implementation option choices,potentially preventing what would have been a good scienceinvestigation from being selected.The purpose of this paper is first to provide some additionalbackground and summary of the A-Team process, tools,people, and facilities. We then focus on the A-Teammethodology for overcoming the barriers of defining thescience scope well at the early concept development stage.This includes understanding the science story andtraceability, and then examining the gradient in science returnversus key characteristics of observables, developing theright payload and mission requirement specification throughexamining the science and implementation trade space.

Ziemer, John K.↗
NASA NTRS2012

Spatial Variability in Column CO2 Inferred from High Resolution GEOS-5 Global Model Simulations: Implications for Remote Sensing and Inversions

Column CO2 observations from current and future remote sensing missions represent a major advancement in our understanding of the carbon cycle and are expected to help constrain source and sink distributions. However, data assimilation and inversion methods are challenged by the difference in scale of models and observations. OCO-2 footprints represent an area of several square kilometers while NASA s future ASCENDS lidar mission is likely to have an even smaller footprint. In contrast, the resolution of models used in global inversions are typically hundreds of kilometers wide and often cover areas that include combinations of land, ocean and coastal areas and areas of significant topographic, land cover, and population density variations. To improve understanding of scales of atmospheric CO2 variability and representativeness of satellite observations, we will present results from a global, 10-km simulation of meteorology and atmospheric CO2 distributions performed using NASA s GEOS-5 general circulation model. This resolution, typical of mesoscale atmospheric models, represents an order of magnitude increase in resolution over typical global simulations of atmospheric composition allowing new insight into small scale CO2 variations across a wide range of surface flux and meteorological conditions. The simulation includes high resolution flux datasets provided by NASA s Carbon Monitoring System Flux Pilot Project at half degree resolution that have been down-scaled to 10-km using remote sensing datasets. Probability distribution functions are calculated over larger areas more typical of global models (100-400 km) to characterize subgrid-scale variability in these models. Particular emphasis is placed on coastal regions and regions containing megacities and fires to evaluate the ability of coarse resolution models to represent these small scale features. Additionally, model output are sampled using averaging kernels characteristic of OCO-2 and ASCENDS measurement concepts to create realistic pseudo-datasets. Pseudo-data are averaged over coarse model grid cell areas to better understand the ability of measurements to characterize CO2 distributions and spatial gradients on both short (daily to weekly) and long (monthly to seasonal) time scales

Ott, L.↗
DOE OSTI2014

Intensity inhomogeneity correction for magnetic resonance imaging of human brain at 7T

Purpose: To evaluate the performance and efficacy for intensity inhomogeneity correction of various sequences of the human brain in 7T MRI using the extended version of the unified segmentation algorithm. Materials: Ten healthy volunteers were scanned with four different sequences (2D spin echo [SE], 3D fast SE, 2D fast spoiled gradient echo, and 3D time-of-flight) by using a 7T MRI system. Intensity inhomogeneity correction was performed using the “New Segment” module in SPM8 with four different values (120, 90, 60, and 30 mm) of full width at half maximum (FWHM) in Gaussian smoothness. The uniformity in signals in the entire white matter was evaluated using the coefficient of variation (CV); mean signal intensities between the subcortical and deep white matter were compared, and contrast between subcortical white matter and gray matter was measured. The length of the lenticulostriate (LSA) was measured on maximum intensity projection (MIP) images in the original and corrected images. Results: In all sequences, the CV decreased as the FWHM value decreased. The differences of mean signal intensities between subcortical and deep white matter also decreased with smaller FWHM values. The contrast between white and gray matter was maintained at all FWHM values. LSA length was significantly greater in corrected MIP than in the original MIP images. Conclusions: Intensity inhomogeneity in 7T MRI can be successfully corrected using SPM8 for various scan sequences.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS2003

Simulating the Effect of Space Vehicle Environments on Directional Solidification of a Binary Alloy

Space microgravity missions are designed to provide a microgravity environment for scientific experiments, but these missions cannot provide a perfect environment, due to vibrations caused by crew activity, on-board experiments, support systems (pumps, fans, etc.), periodic orbital maneuvers, and water dumps. Therefore, it is necessary to predict the impact of these vibrations on space experiments, prior to performing them. Simulations were conducted to study the effect of the vibrations on the directional solidification of a dendritic alloy. Finite element ca!cu!attie?ls were dme with a simd2titcr based on a continuum model of dendritic solidification, using the Fractional Step Method (FSM). The FSM splits the solution of the momentum equation into two steps: the viscous intermediate step, which does not enforce continuity; and the inviscid projection step, which calculates the pressure and enforces continuity. The FSM provides significant computational benefits for predicting flows in a directionally solidified alloy, compared to other methods presently employed, because of the efficiency gains in the uncoupled solution of velocity and pressure. finite differences, arises when the interdendritic liquid reaches the eutectic temperature and concentration. When a node reaches eutectic temperature, it is assumed that the solidification of the eutectic liquid continues at constant temperature until all the eutectic is solidified. With this approach, solidification is not achieved continuously across an element; rather, the element is not considered solidified until the eutectic isotherm overtakes the top nodes. For microgravity simulations, where the convection is driven by shrinkage, it introduces large variations in the fluid velocity. When the eutectic isotherm reaches a node, all the eutectic must be solidified in a short period, causing an abrupt increase in velocity. To overcome this difficulty, we employed a scheme to numerically predict a more accurate value for the rate of change of fraction of liquid as the liquid in an element solidifies. The new method enables us to contrast results of simulations in which the alloy is subjected to no gravity or a steady-state acceleration versus simulations when the alloy is subjected to vibration disturbances; therefore, the effect of vibration disturbances can be assessed more accurately. To assess the impact of these vibration-perturbations, transient accelerometer data from a space shuttle mission are used as inputs for the simulation model. These on-orbit acceleration data were obtained from the Microgravity Science Division at Glenn Research Center (GRC- MSD) and are applied to the buoyancy term of the momentum equation in a simulation of a Pb-5.8 wt. % Sb alloy that solidifies in a thermal gradient of 4000 K/m and a translation velocity of 3 p d s . Figure 2 shows the vertical velocity of a node that begins in the all-liquid region and subsequently solidifies; the vibrations are applied at 5000 seconds in this simulation. An important difficulty, common to all solidification models based on finite elements or 2 The magnitudes of the velocity oscillations that are vibration-induced are very small and acceptable. The biggest concern is whether the concentration of the liquid near the dendrite tips is distorted because of the vibration-induced perturbations. Results for this case show no concentration oscillations present in the all-liquid region.

Westra, D. G.↗
DOE OSTI2016

SU-F-T-06: Development of a Formalism for Practical Dose Measurements in Brachytherapy in the German Standard DIN 6803

Purpose: In the steep dose gradients in the vicinity of a radiation source and due to the properties of the changing photon spectra, dose measurements in Brachytherapy usually have large uncertainties. Working group DIN 6803-3 is presently discussing recommendations for practical brachytherapy dosimetry incorporating recent theoretical developments in the description of brachytherapy radiation fields as well as new detectors and phantom materials. The goal is to prepare methods and instruments to verify dose calculation algorithms and for clinical dose verification with reduced uncertainties. Methods: After analysis of the distance dependent spectral changes of the radiation field surrounding brachytherapy sources, the energy dependent response of typical brachytherapy detectors was examined with Monte Carlo simulations. A dosimetric formalism was developed allowing the correction of their energy dependence as function of source distance for a Co-60 calibrated detector. Water equivalent phantom materials were examined with Monte Carlo calculations for their influence on brachytherapy photon spectra and for their water equivalence in terms of generating equivalent distributions of photon spectra and absorbed dose to water. Results: The energy dependence of a detector in the vicinity of a brachytherapy source can be described by defining an energy correction factor kQ for brachytherapy in the same manner as in existing dosimetry protocols which incorporates volume averaging and radiation field distortion by the detector. Solid phantom materials were identified which allow precise positioning of a detector together with small correctable deviations from absorbed dose to water. Recommendations for the selection of detectors and phantom materials are being developed for different measurements in brachytherapy. Conclusion: The introduction of kQ for brachytherapy sources may allow more systematic and comparable dose measurements. In principle, the corrections can be verified or even determined by measurement in a water phantom and comparison with dose distributions calculated using the TG43 dosimetry formalism. Project is supported by DIN Deutsches Institut fuer Normung.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Potosi Reservoir Modeling; History and Recommendations

As a part of a larger project co-funded by the United States Department of Energy (US DOE) to evaluate the potential of formations within the Cambro-Ordovician strata above the Mt. Simon as potential targets for carbon sequestration in the Illinois and Michigan Basins, the Illinois Clean Coal Institute (ICCI) requested Schlumberger to evaluate the potential injectivity and carbon dioxide (CO₂) plume size of the Cambrian Potosi Formation. The evaluation of this formation was accomplished using wireline data, core data, pressure data, and seismic data from two projects: the US DOE-funded Illinois Basin–Decatur Project being conducted by the Midwest Geological Sequestration Consortium in Macon County, Illinois, as well as data from the Illinois – Industrial Carbon Capture and Sequestration (IL-ICCS) project funded through the American Recovery and Reinvestment Act. In 2010, technical performance evaluations on the Cambrian Potosi Formation were performed through reservoir modeling. The data included formation tops from mud logs, well logs from the Verification Well 1 (VW1) and the Injection Well (CCS1), structural and stratigraphic formation from three dimensional (3D) seismic data, and field data from several waste water injection wells for the Potosi Formation. The intention was for two million tonnes per annum (MTPA) of CO₂ to be injected for 20 years into the Potosi Formation. In 2013, updated reservoir models for the Cambrian Potosi Formation were evaluated. The data included formation tops from mud logs, well logs from the CCS1, VW1, and Verification Well 2 (VW2) wells, structural and stratigraphic formation from a larger 3D seismic survey, and field data from several waste water injection wells for Potosi Formation. The objective is to simulate the injection of CO₂ at a rate 3.5 million tons per annum (3.2 million tonnes per annum [MTPA]) for 30 years 106 million tons (96 MT total) into the Potosi Formation. The Potosi geomodeling efforts have evolved from using data from a single well in 2010 to the inclusion of data from three wells in 2013 which largely leverage the porosity and permeability logs plus knowledge of lost circulation zones. The first Potosi model (Potosi Geobody Model 2010) attempted to use the available seismic inversion data to inform the geomodel and predict vugular zones in advance of drilling VW1. Lost circulation zones in VW1 came in as the geologists predicted. The model was not implemented in subsequent simulation work. To date, reservoir models used for flow simulation work have relied predominately on Gaussian distributed properties (porosity and permeability) and have employed a single injection well. Potosi Model 2013b incorporated the new VW2 logs, and exhibited an extra level of sophistication by delineating the vugular intervals. This method added further realism that likely represents the best reservoir approximation to date. Where the 2010 reservoir models were 10 by 10 mi (16 by 16 km) in area, the 2013 models were expanded in size to 30 by 30 mi (48 by 48 km). The latest reservoir simulations show that a minimum of four injectors might be required to meet target injection rates. Still, there is data that requires further scrutiny and modeling methodologies that require testing for the Potosi Formation. This work is currently ongoing, and the next phase of the reservoir modeling intends to implement valuable data like porosity derived from seismic inversion, seismically derived geobodies, or a combination of both to further define vugular zones and the porosity distribution within the Potosi Formation. Understanding the dual porosity, dual permeability character of the Potosi remains the greatest challenge in representing this formation. Further analysis of the FMI* fullbore formation microimager data may aid in assessing this uncertainty. The Potosi Formation is indeed an interesting formation, and recommendations to further characterize it are included in the following list: - Data acquisition to identify the vugs permeability, distribution, and interconnectivity could be considered to perform a more rigorous evaluation of the Potosi Formation injectivity and capacity. This could be achieved by performing an injection test on a vugular interval to determine the vugs permeability, and an interference test between wells to evaluate the local vugs extent and interconnectivity. - A thorough study of the available FMI data may reveal specifics on estimating the vug to matrix ratio. This estimate could be used to further condition the porosity distribution. Porosity logs alone might underestimate the formation’s porosity associated with vugs. Porosity mapping derived from the seismic inversion could also be used in the succeeding task to characterize the lateral porosity distribution within the reservoir. This could involve the geobody methodology previously attempted in 2010. With or without seismic inversion porosity mapping, it is worth exploring whether increased lateral heterogeneity plays a significant role in Potosi injectivity. Investigations on vugular, dolomitic outcrops suggest that there may be significantly greater lateral heterogeneity than what has been modeled here. - The FMI data also reveals the presence of and helps describe open fractures. The presence of fractures will further enhance the formation’s permeability. The task of leveraging this data in the geomodeling effort still remains. Under the best of circumstances, this data describing open fractures may be combined with seismic attributes to delineate fracture corridors. Fracture modeling would certainly add another layer of sophistication to the model. Its contribution and applicability remain to be explored. - Facies modeling within the Potosi has yet to be thoroughly addressed. The carbonates during the time of deposition are believed to be regionally extensive. However, it may be worth delineating the reservoir with other regional wells or modern day analogues to understand the extent of the Potosi. More specifically, the model could incorporate lateral changes or trends if deemed necessary to represent facies transition. - Currently there is no fracture gradient data available for the Potosi in the Decatur project area. The acquisition of the fracture pressure data could be considered to determine an appropriate maximum allowable bottomhole injection pressure. This would allow the evaluation of injectivity and the required number of wells in a more precise manner. - Special core analysis (SCAL) to determine the relative permeability and capillary pressure of the vugs and matrix could be considered to have a better estimation of the reservoir injectivity and plume extent. - Formation water sampling and analysis could be considered for the Potosi to estimate the water salinity and properties. A vertical flow performance evaluation could be considered for the succeeding task to determine the appropriate tubing size, the required injection tubing head pressure, and to investigate whether the corresponding well injection rate falls within the tubing erosional velocity limit. - A simulation using several injectors could also be considered to determine the required number of wells to achieve the injection target while taking into account the pressure interference.

Smith, Valerie↗
NASA NTRS2012

Changes in Extratropical Storm Track Cloudiness 1983-2008: Observational Support for a Poleward Shift

Climate model simulations suggest that the extratropical storm tracks will shift poleward as a consequence of global warming. In this study the northern and southern hemisphere storm tracks over the Pacific and Atlantic ocean basins are studied using observational data, primarily from the International Satellite Cloud Climatology Project, ISCCP. Potential shifts in the storm tracks are examined using the observed cloud structures as proxies for cyclone activity. Different data analysis methods are employed, with the objective to address difficulties and uncertainties in using ISCCP data for regional trend analysis. In particular, three data filtering techniques are explored; excluding specific problematic regions from the analysis, regressing out a spurious viewing geometry effect, and excluding specific cloud types from the analysis. These adjustments all, to varying degree, moderate the cloud trends in the original data but leave the qualitative aspects of those trends largely unaffected. Therefore, our analysis suggests that ISCCP data can be used to interpret regional trends in cloudiness, provided that data and instrumental artefacts are recognized and accounted for. The variation in magnitude between trends emerging from application of different data correction methods, allows us to estimate possible ranges for the observational changes. It is found that the storm tracks, here represented by the extent of the midlatitude-centered band of maximum cloud cover over the studied ocean basins, experience a poleward shift as well as a narrowing over the 25 year period covered by ISCCP. The observed magnitudes of these effects are larger than in current generation climate models (CMIP3). The magnitude of the shift is particularly large in the northern hemisphere Atlantic. This is also the one of the four regions in which imperfect data primarily prevents us from drawing firm conclusions. The shifted path and reduced extent of the storm track cloudiness is accompanied by a regional reduction in total cloud cover. This decrease in cloudiness can primarily be ascribed to low level clouds, whereas the upper level cloud fraction actually increases, according to ISCCP. Independent satellite observations of radiative fluxes at the top of the atmosphere are consistent with the changes in total cloud cover. The shift in cloudiness is also supported by a shift in central position of the mid-troposphere meridional temperature gradient. We do not find support for aerosols playing a significant role in the satellite observed changes in cloudiness. The observed changes in storm track cloudiness can be related to local cloud-induced changes in radiative forcing, using ERBE and CERES radiative fluxes. The shortwave and the longwave components are found to act together, leading to a positive (warming) net radiative effect in response to the cloud changes in the storm track regions, indicative of positive cloud feedback. Among the CMIP3 models that simulate poleward shifts in all four storm track areas, all but one show decreasing cloud amount on a global mean scale in response to increased CO2 forcing, further consistent with positive cloud feedback. Models with low equilibrium climate sensitivity to a lesser extent than higher-sensitivity models simulate a poleward shift of the storm tracks.

Bender, Frida A-M.↗
DOE OSTI2014

WE-G-18C-02: Estimation of Optimal B-Value Set for Obtaining Apparent Diffusion Coefficient Free From Perfusion in Non-Small Cell Lung Cancer

Purpose: Diffusion-weighted MRI (DW-MRI) is increasingly being investigated for radiotherapy planning and response assessment. Selection of a limited number of b-values in DW-MRI is important to keep geometrical variations low and imaging time short. We investigated various b-value sets to determine an optimal set for obtaining monoexponential apparent diffusion coefficient (ADC) close to perfusion-insensitive intravoxel incoherent motion (IVIM) model ADC (ADC IVIM ) in nonsmall cell lung cancer. Methods: Seven patients had 27 DW-MRI scans before and during radiotherapy in a 1.5T scanner. Respiratory triggering was applied to the echo-planar DW-MRI with TR=4500ms approximately, TE=74ms, pixel size=1.98X1.98mm{sub 2}, slice thickness=4–6mm and 7 axial slices. Diffusion gradients were applied to all three axes producing traceweighted images with eight b-values of 0–1000μs/μm{sup 2}. Monoexponential model ADC values using various b-value sets were compared to ADC IVIM using all b-values. To compare the relative noise in ADC maps, intra-scan coefficient of variation (CV) of active tumor volumes was computed. Results: ADC IVIM , perfusion coefficient and perfusion fraction for tumor volumes were in the range of 880-1622 μm{sup 2}/s, 8119-33834 μm{sup 2}/s and 0.104–0.349, respectively. ADC values using sets of 250, 800 and 1000; 250, 650 and 1000; and 250–1000μs/μm{sup 2} only were not significantly different from ADC IVIM (p>0.05, paired t-test). Error in ADC values for 0–1000, 50–1000, 100–1000, 250–1000, 500–1000, and three b-value sets- 250, 500 and 1000; 250, 650 and 1000; and 250, 800 and 1000μs/μm{sup 2} were 15.0, 9.4, 5.6, 1.4, 11.7, 3.7, 2.0 and 0.2% relative to the reference-standard ADC IVIM , respectively. Mean intrascan CV was 20.2, 20.9, 21.9, 24.9, 32.6, 25.8, 25.4 and 24.8%, respectively, whereas that for ADC IVIM was 23.3%. Conclusion: ADC values of two 3 b-value sets (250, 650 and 1000; and 250, 800 and 1000μs/μm{sup 2}) approached ADC IVIM , with relative noise comparable to that of ADC IVIM . These sets may be used to obtain perfusion-insensitive ADC values in lung tumors. E. Weiss: Funding through Varian Medical Systems and Philips Oncology Systems, UpToDate royalties. G. Hugo: NIH R01CA166119, P01 CA116602, NHMRC Project Grant.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Development and Validation of MALAMUTE model for Electric Field Assisted Sintering of Structural Materials

Fusion power plant designs feature extreme material performance requirements for structural material candidates. In addition to conventional alloys, more advanced composites and oxide dispersion strengthened (ODS) alloys are being explored, however, achieving the desired microstructures to maximize performance using traditional manufacturing methods can be challenging. The advanced manufacturing (AM) electric field-assisted sintering (EFAS) technique offers improved control over the final microstructure through higher heating and cooling rates and moderate pressures. Modeling and simulation tools show promise in elucidating the process-structure-property-performance (PSPP) correlation for AM-produced parts, including the EFAS process. An inherently multiscale process, the EFAS technique aligns well with the multiscale modeling capability of the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE)[cite]. We present here an electro-thermo-mechanical approach to modeling the EFAS process using the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) code. Prediction of the field and gradient distributions across the EFAS tooling is required to accurately describe the conditions for the lower-scale microstructural evolution models. In this work we present the MALAMUTE model developed to predict the electrical potential, temperature, and mechanical stress distribution across the EFAS graphite tooling and part at the larger engineering-scale. Validation of the MALAMUTE engineering-scale model is completed using data from experimental densification and pre-densified runs of iron powder via EFAS at 1000oC. These runs were conducted using a Thermal Technology DCS-5 EFAS system. Data collected during the experiment runs include the direct current (DC) supplied to the graphite tooling, the temperature of the graphite tooling as measured with a pyrometer, and the force applied to the top of the graphite tooling stack, and the data were recorded every 10 seconds. Our validation approach used the current and force data from the EFAS run as boundary condition inputs to the MAMALUTE simulation; the temperature data were used to evaluate the MALAMUTE EFAS model prediction. Results of the MALAMUTE simulations are employed to connect the external pyrometer temperature measurement to the temperature profile across the part undergoing consolidation. We investigate the impact of material property variation and mesh deformation on the temperature profile as predicted by MALAMUTE. We conclude by highlighting projects where the MALAMUTE EFAS modeling and simulation capabilities will be used to assist experimental design.

36 - MATERIALS SCIENCE↗
DOE OSTI2015

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix

We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the invariant subspace is large (e.g., over several hundreds or thousands) even though it may still be small relative to the dimension of A. These problems arise from, for example, density functional theory (DFT) based electronic structure calculations for complex materials. The key feature of our algorithm is that it performs fewer Rayleigh–Ritz calculations compared to existing algorithms such as the locally optimal block preconditioned conjugate gradient or the Davidson algorithm. It is a block algorithm, and hence can take advantage of efficient BLAS3 operations and be implemented with multiple levels of concurrency. We discuss a number of practical issues that must be addressed in order to implement the algorithm efficiently on a high performance computer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Development and application of processing and process control for nano-composite materials for lithium ion batteries (CRADA Final Report)

Oak Ridge National Laboratory and A123 Systems, Inc. collaborated on this project to develop a better understanding, quality control procedures, and safety testing for A123 System’s nanocomposite separator (NCS) technology which is a cell based patented technology and separator. NCS demonstrated excellent performance. x3450 prismatic cells were shown to survive >8000 cycles (1C/2C rate) at room temperature with greater than 80% capacity retention with only NCS present as an alternative to conventional polyolefin. However, for a successful commercialization, the coating conditions required to provide consistent and reliable product had not been optimized and QC techniques for being able to remove defective material before incorporation into a cell had not been developed. The work outlined in this report addresses these latter two points. First, experiments were conducted to understand temperature profiles during the different drying stages of the NCS coating when applied to both anode and cathode. One of the more interesting discoveries of this study was the observation of the large temperature decrease experienced by the wet coating between the end of the infrared (IR) drying stage and the beginning of the exposure to the convection drying oven. This is not a desirable situation as the temperature gradient could have a deleterious effect on coating quality. Based on this and other experimental data a radiative transfer model was developed for IR heating that also included a mass transfer module for drying. This will prove invaluable for battery coating optimization especially where IR drying is being employed. A stress model was also developed that predicts that under certain drying conditions tensile stresses are formed in the coating which could lead to cracking that is sometimes observed after drying is complete. Prediction of under what conditions these stresses form is vital to improving coating quality. In addition to understanding the drying process other parameters such as slurry quality and equipment optimization were examined. Removal of particles and gels by filtering, control of viscosity by %solids and mixing adjustments, removal of trapped gas in the slurry and modification of coater speed and slot die gap were all found to be important for producing uniform and flaw-free coatings. Second, an in-line Hi-Pot testing method has been developed specifically for NCS that will enable detection of coating flaws that could lead to soft or hard electrical shorts within the cell. In this way flawed material can be rejected before incorporation into the cell thus greatly reducing the amount of scrap that is generated. Improved battery safety is an extremely important benefit of NCS. Evaluation of battery safety is usually accomplished by conducting a variety of tests including nail penetration, hot box, over charge, etc. For these tests entire batteries must be built but the resultant temperature and voltage responses reveal little about the breakdown mechanism. In this report is described a pinch test which is used to evaluate NCS quality at various stages including coated anode and cathode as well as assembled cell. Coupled with post-microscopic examination of the damaged ‘pinch point’ test data can assist in the coating optimization from an improved end-use standpoint. As a result of this work two invention disclosures, one for optimizing drying methodology and the other for an in-line system for flaw detection, have been filed. In addition, 2 papers are being written for submission to peer-reviewed journals.

25 ENERGY STORAGE↗
DOE OSTI2025

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on ~30 m range gates, stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, below range, ran out of signal, cloud-topped). Cloud Base Height (Haar-gradient detection): 15 min estimates of cloud-base height (m) with a cloud-detection quality flag (0–3: none, low, moderate, high). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (2.0.0), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution, with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗
DOE OSTI2026

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on 30 m range gates (and 3 m range gates), stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, ran out of signal, below range, cloud-topped). Cloud Base Height (Haar-gradient detection): 10 min estimates of cloud-base height (m). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (3.0.0), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution (and 3 m for the year of 2025), with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min (10 min for Cloud Heights) summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗
DOE OSTI2026

Baltimore Social-Environmental Collaborative (BSEC) Doppler Lidar & Derived Products

This repository contains all processed Doppler‐lidar outputs from the PSU lidar deployed for the Baltimore Social‐Environmental Collaborative (BSEC) project. Vertical Stare Scans (fixed‐beam, vertical profiling): 1 Hz backscatter intensity (m⁻¹ sr⁻¹), signal‐to‐noise ratio (unitless), and Doppler vertical‐velocity (m s⁻¹) on 30 m range gates (and 3 m range gates), stored as CF-compliant NetCDF. Wind Profiles (horizontal‐wind retrieval): daily NetCDF outputs of retrieved horizontal wind speed (m s⁻¹) and direction (degrees), computed from the angled‐scan returns. Profile Statistics (summary statistics on the vertical velocity): 15 min windows (default) of mean, variance, skewness, kurtosis, high-frequency variance, etc., as a function of height; saved as CF-compliant NetCDF files. Boundary Layer Height (BLH) (fuzzy-logic output): 15 min BLH estimates (m), with lower/upper fuzzy bounds (m) and a quality flag (0–4) indicating data status (e.g., no data, good, ran out of signal, below range, cloud-topped). Cloud Base Height (Haar-gradient detection): 10 min estimates of cloud-base height (m). All five product streams are organized by year and date under their own top-level folders (01_Vertical_Stare_Scans/ through 05_Cloud_Height/). Each folder contains a data_ /YYYY/ subdirectory with daily CF-compliant NetCDF outputs (96 windows per day at 15 min intervals). Global attributes in each file include creation history, version (3.0.1), institution, and source. Instrument & MeasurementsThe PSU Doppler Lidar samples aerosol backscatter (m⁻¹ sr⁻¹), signal-to-noise ratio, and radial velocity at ~1 Hz. Vertical stare scans point the beam straight up; after collecting angled scans through multiple elevation angles, the "Wind Profiles" product contains the fully retrieved horizontal wind speed and direction. Data were collected continuously at ~30 m range resolution (and 3 m for the year of 2025), with a typical height ceiling of ~12 km. How to Use Open any NetCDF with Python's xarray, MATLAB, or similar CF-compliant tools. Stare scans and angled-scan retrievals (Wind Profiles) are CF-compliant daily NetCDF files. Profile-Statistics, BLH, and Cloud Height files are daily 15 min (10 min for Cloud Heights) summaries (96 time steps per file). Inspect the included variables (e.g., vertical_velocity_variance, wind_speed, BLH, cloud_base_height) for your analyses. Use the quality flags (BLH_flag, cloud_flag) to filter out poor-quality retrievals. For more information or questions about processing methods, please contact:Nicholas E. Prince ⟨nec5299@psu.edu⟩Penn State Department of Meteorology & Atmospheric Science

Air Quality↗
DOE OSTI2021

Development of High-efficiency and Cost-effective Forged Ingot Niobium Technology for Science Frontiers and Accelerator Applications

Development of Forged Ingot Niobium Technology: Worlds science frontier programs and SRF accelerator applications demand high performance and cost-effective SRF accelerator technology [1-8]. Fine-grain (FG) and Large-grain (LG) ingot niobium technologies have been very well developed and implemented in all the present-day accelerator projects. However, forged ingot niobium technology which is the focus of this development proposal will be much more cost-effective and expected to have several technical advantages. FG niobium sheet production is very complex involving more than ten processing steps making them prone to contamination. As a result, they are very expensive to produce and require stringent QA procedure to be ready for SRF cavity production. The accelerating cavity process steps are also numerous and require strict procedures in order to achieve high accelerating gradients and quality factors needed for science frontier programs. LG niobium disc production, directly sliced from the ingot, is relatively simple and straight forward to keep surface cleanness. The disc production cost is significantly low compared to FG niobium sheet production. However, there are (some) draw backs due to non-homogeneity of the grain boundary distribution, resulting in non-uniform mechanical properties and complex cavity fabrication, although the LG cavities achieve the expected high-gradient performance goals with lower cost. Medium-grain (MG) niobium disk production may be realized with a new approach/process, the disc directly sliced from the forged ingot, involves a simpler process steps contributing major production cost reduction [9]. These discs are expected to be superior as they tend to be homogenous with uniform sub millimeter grains and mechanical properties. We are eagerly looking forward to developing the forged ingot niobium SRF accelerator technology for the benefit of the world-wide science frontier programs, green energy subcritical nuclear energy systems and a wide variety of industrial applications including the production of radio isotopes and nuclear transmutation applications. Measurement of thermal characteristics of the forged ingot niobium: Measurement of the thermal diffusivity, D, of superconducting MG niobium is important to be understood in comparison with FG sheet and LG disc, as well as that of advanced composite material of Nb3Sn film sputtered on forged ingot Nb, which will be determined using transient pump-probe thermo-modulation [10,11]. Transient thermo-modulation is based on using an ultrafast laser pulse to heat the superconducting materials by a few K, then a synchronized laser pulse probes the reflectance of the heated material. For thin films on a substrate (e.g, 100-nm Nb3Sn on Nb), it takes <100 ps for the heat to reach the substrate by diffusion. Therefore, an ultrafast method is needed to probe D of the studied material. D will be measured from room temperature to liquid helium temperatures. Fundamental Research: The increase of rf loss in SRF cavities is related to trapping of residual magnetic field during the cavity cool-down. The study suggested that the micro structure plays the role in flux trapping sensitivity. The research includes the flux trapping and expulsion study as forged ingot niobium goes through several mechanical deformations, crystallization leading to the optimal SRF cavity performance. Furthermore, the cavity made from FG, MG, and LG sheet/disc will be compared to understand the optimal re-crystallization temperature that cavity needed to be heat treated which minimize the flux trapping and increase SRF cavity performance. References: 1. S. Belomestnykh, Overview of recent SRF developments for ERLs, presented at the SRF 2015, Whistler, BC, Canada (2015). 2. A. Yamamoto, M. Yamanaka and G. Myneni, Ingot Nb based SRF Technology for the International Linear Collider, in Science and Technology of Ingot Niobium for Superconducting Radio Frequency Applications, AIP Conf. Proc. 1687, 030005-1 ? 03005-6, 2015 3. Report of the Workshop on Energy and Environmental Applications of Accelerators, DOE Workshop Report. https://science.osti.gov/-/media/hep/pdf/Reports/2020/CASM_WorkshopReport.pdf? la=en&hash=AEB0B318ED0436B1C5FF4EE0FDD6DEB84C2F15B2 4. G. Ciovati, et al., Design of a cw, low-energy, high-power superconducting linac for environmental applications, Phys. Rev. Accel. Beams 21, 091601 (2018). 5. P. Dhakal, et al., Effect of high temperature heat treatments on the quality factor of a large-grain superconducting radio-frequency niobium cavity, Phys. Rev. ST Accel. Beams 16, 042001 (2013). 6. P. Kneisel et al., Review of ingot niobium as a material for superconducting radio frequency accelerating cavities, Nuclear Instruments and Methods in Physics Research A 774, 133 (2015). 7. G. Ciovati, P. Dhakal, and G. R, Myneni, Superconducting radio-frequency cavities made from medium and low-purity niobium ingots, Supercond. Sci. Technol. 29, 064002 (2016). 8. M. Drury et al., commissioning of the prototype C75 cavities in a CEBAF cryomodule, in Proc. of IPAC 2018, Vancouver, BC, Canada (2018) 9. Feasibility of forged-ingot niobium disc and SRF cavity fabrication technology recently demonstrated in cooperation of ATI, BSCE, and KEK (2020). 10. Hani E. Elsayed-Ali, ?Measurements of heat transport in thin films by ultrafast laser-based techniques,? 3rd International Conference on Thermal Issues in Emerging Technologies Theory and Applications, Cairo, Egypt, pp. 347 ? 350 (2010). DOI: 10.1109/ThETA17616.2010 11. W. M. G. Ibrahim, H. E. Elsayed-Ali, M. Schinn, and C. A. Bonner, Jr., ?Ultrafast investigation of electron dynamics in multilayer metals,? Int. J. Heat and Mass Transfer, 47(10?11), 2261?2268 (2004).

Myneni, G.↗
DOE OSTI2014

Staged, High-Pressure Oxy-Combustion Technology: Development and Scale-Up

Washington University in St. Louis and its project partners are developing a unique pressurized oxy-combustion process that aims to improve efficiency and costs by reducing the recycling of flue gas to near zero. Normally, in the absence of recycled flue gas or another inert gas, combustion of fuel and oxygen results in a dramatic increase in temperature of the combustion products and radiant energy, as compared to combustion in air. High heat flux to the boiler tubes may result in a tube surface temperatures that exceed safe operating limits. In the Staged Pressurized Oxy-Combustion (SPOC) process, this problem is addressed by staging the delivery of fuel and by novel combustion design that allows control of heat flux. In addition, the main mode of heat transfer to the steam cycle is by radiation, as opposed to convection. Therefore, the requirement for recycling large amounts of flue gas, for temperature control or to improve convective heat transfer, is eliminated, resulting in a reduction in auxiliary loads. The following report contains a detailed summary of scientific findings and accomplishments for the period of Oct. 1, 2013 to Sept 30, 2014. Results of ASPEN process and CFD modelling activities aimed at improving the SPOC process and boiler design are presented. The effects of combustion pressure and fuel moisture on the plant efficiency are discussed. Combustor pressure is found to have only a minor impact beyond 16 bar. For fuels with moisture content greater than approx 30%, e.g. coal/water slurries, the amount of latent heat of condensation exceeds that which can be utilized in the steam cycle and plant efficiency is reduced significantly. An improved boiler design is presented that achieves a more uniform heat flux profile. In addition, a fundamental study of radiation in high-temperature, high-pressure, particle-laden flows is summarized which provides a more complete understanding of heat transfer in these unusual conditions and to allow for optimization. The results reveal that for the SPOC design, absorption and emission due to particles is the dominant factor for determining the wall heat flux. The mechanism of “radiative trapping” of energy within the high-temperature flame region and the approach to utilizing this mechanism to control wall heat flux are described. This control arises, by design, from the highly non-uniform (non-premixed) combustion characteristics within the SPOC boiler, and the resulting gradients in temperature and particle concentration. Finally, a simple method for estimating the wall heat flux in pressurized combustion systems is presented.

01 COAL, LIGNITE, AND PEAT↗