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At least 1,531 records · Page 85

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DOE OSTI2018

Adaptive Sampling of Large Deviations

We introduce and test an algorithm that adaptively estimates large deviation functions characterizing the fluctuations of additive functionals of Markov processes in the long-time limit. These functions play an important role for predicting the probability and pathways of rare events in stochastic processes, as well as for understanding the physics of nonequilibrium systems driven in steady states by external forces and reservoirs. The algorithm uses methods from risk-sensitive and feedback control to estimate from a single trajectory a new process, called the driven process, known to be efficient for importance sampling. Its advantages compared to other simulation techniques, such as splitting or cloning, are discussed and illustrated with simple equilibrium and nonequilibrium diffusion models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Assessing the Sensitivity of the Tropical Cyclone Boundary Layer to the Parameterization of Momentum Flux in the Community Earth System Model

Recent studies have demonstrated that high-resolution (~25 km) Earth System Models (ESMs) have the potential to skillfully predict tropical cyclone (TC) occurrence and intensity. However, biases in ESM TCs still exist, largely due to the need to parameterize processes such as boundary layer (PBL) turbulence. Building on past studies, we hypothesize that the depiction of the TC PBL in ESMs is sensitive to the configuration of the PBL parameterization scheme, and that the targeted perturbation of tunable parameters can reduce biases. The Morris one-at-a-time (MOAT) method is implemented to assess the sensitivity of the TC PBL to tunable parameters in the PBL scheme in an idealized configuration of the Community Atmosphere Model, version 6 (CAM6). The MOAT method objectively identifies several parameters in an experimental version of the Cloud Layers Unified by Binormals (CLUBB) scheme that appreciably influence the structure of the TC PBL. We then perturb the parameters identified by the MOAT method within a suite of CAM6 ensemble simulations and find a reduction in model biases compared to observations and a high-resolution, cloud-resolving model. Importantly, we demonstrate that the high-sensitivity parameters are tied to PBL processes that reduce turbulent mixing and effective eddy diffusivity, and that in CAM6 these parameters alter the TC PBL in a manner consistent with past modeling studies. In this way, we provide an initial identification of process-based input parameters that, when altered, have the potential to improve TC predictions by ESMs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S){sub 2} and Cu{sub 2}ZnSn(Se,S){sub 4}-based thin-film photovoltaics

We investigate point defects in CdS buffer layers that may arise from intermixing with Cu(In,Ga)Se{sub 2} (CIGSe) or Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) absorber layers in thin-film photovoltaics (PV). Using hybrid functional calculations, we characterize the migration barriers of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities and assess the activation energies necessary for their diffusion into the bulk of the buffer. We find that Cu, In, and Ga are the most mobile defects in CIGS-derived impurities, with diffusion expected to proceed into the buffer via interstitial-hopping and cadmium vacancy-assisted mechanisms at temperatures ∼400 °C. Cu is predicted to strongly favor migration paths within the basal plane of the wurtzite CdS lattice, which may facilitate defect clustering and ultimately the formation of Cu-rich interfacial phases as observed by energy dispersive x-ray spectroscopic elemental maps in real PV devices. Se, Zn, and Sn defects are found to exhibit much larger activation energies and are not expected to diffuse within the CdS bulk at temperatures compatible with typical PV processing temperatures. Lastly, we find that Na interstitials are expected to exhibit slightly lower activation energies than K interstitials despite having a larger migration barrier. Still, we find both alkali species are expected to diffuse via an interstitially mediated mechanism at slightly higher temperatures than enable In, Ga, and Cu diffusion in the bulk. Our results indicate that processing temperatures in excess of ∼400 °C will lead to more interfacial intermixing with CdS buffer layers in CIGSe devices, and less so for CZTSSe absorbers where only Cu is expected to significantly diffuse into the buffer.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Diagnosis and prognosis of Alzheimer's disease using brain morphometry and white matter connectomes

Accurate, reliable prediction of risk for Alzheimer's disease (AD) is essential for early, disease-modifying therapeutics. Multimodal MRI, such as structural and diffusion MRI, is likely to contain complementary information of neurodegenerative processes in AD. Here we tested the utility of the multimodal MRI (T1-weighted structure and diffusion MRI), combined with high-throughput brain phenotyping—morphometry and structural connectomics—and machine learning, as a diagnostic tool for AD. We used, firstly, a clinical cohort at a dementia clinic (National Health Insurance Service-Ilsan Hospital [NHIS-IH]; N = 211; 110 AD, 64 mild cognitive impairment [MCI], and 37 cognitively normal with subjective memory complaints [SMC]) to test the diagnostic models; and, secondly, Alzheimer's Disease Neuroimaging Initiative (ADNI)-2 to test the generalizability. Our machine learning models trained on the morphometric and connectome estimates (number of features = 34,646) showed optimal classification accuracy (AD/SMC: 97% accuracy, MCI/SMC: 83% accuracy; AD/MCI: 97% accuracy) in NHIS-IH cohort, outperforming a benchmark model (FLAIR-based white matter hyperintensity volumes). In ADNI-2 data, the combined connectome and morphometry model showed similar or superior accuracies (AD/HC: 96%; MCI/HC: 70%; AD/MCI: 75% accuracy) compared with the CSF biomarker model (t-tau, p-tau, and Amyloid β, and ratios). In predicting MCI to AD progression in a smaller cohort of ADNI-2 (n = 60), the morphometry model showed similar performance with 69% accuracy compared with CSF biomarker model with 70% accuracy. Our comparisons of the classifiers trained on structural MRI, diffusion MRI, FLAIR, and CSF biomarkers showed the promising utility of the white matter structural connectomes in classifying AD and MCI in addition to the widely used structural MRI-based morphometry, when combined with machine learning.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

A Codesign Framework for Online Data Analysis and Reduction

In this paper we discuss our design of a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for performing parametric studies on coupled applications. Cheetah facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage vs. compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next-generation simulations that make use of online processing techniques. We illustrate the design choices of Cheetah by using a reaction-diffusion simulation (Gray-Scott) paired with an analysis application to demonstrate initial results of fine-grained process placement on Summit, a pre-exascale supercomputer at Oak Ridge National Laboratory.

Mehta, Kshitij↗

DOE OSTI2018

Broadening of Modeled Cloud Droplet Spectra Using Bin Microphysics in an Eulerian Spatial Domain

This study investigates droplet size distribution (DSD) characteristics from condensational growth and transport in Eulerian dynamical models with bin microphysics. A hierarchy of modeling frameworks is utilized, including parcel, one-dimensional (1D), and three-dimensional large-eddy simulation (LES). The bin DSDs from the 1D model, which includes only vertical advection and condensational growth, are nearly as broad as those from the LES and in line with observed DSD widths for stratocumulus clouds. These DSDs are much broader than those from Lagrangian microphysical calculations within a parcel framework that serve as a numerical benchmark for the 1D tests. In contrast, the bin-modeled DSDs are similar to the Lagrangian microphysical benchmark for a rising parcel in which Eulerian transport is not considered. These results indicate that numerical diffusion associated with vertical advection is a key contributor to broadening DSDs in the 1D model and LES. This DSD broadening from vertical numerical diffusion is unphysical, in contrast to the physical mixing processes that previous studies have indicated broaden DSDs in real clouds. It is proposed that artificial DSD broadening from vertical numerical diffusion compensates for underrepresented horizontal variability and mixing of different droplet populations in typical LES configurations with bin microphysics, or the neglect of other mechanisms that broaden DSDs such as growth of giant cloud condensation nuclei. These results call into question the ability of Eulerian dynamical models with bin microphysics to investigate the physical mechanisms for DSD broadening, even though they may reasonably simulate overall DSD characteristics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

A statistical model of the photomultiplier gain process with applications to optical pulse detection

A Markov diffusion model was used to determine an approximate probability density for the random gain. This approximate density preserves the correct second-order statistics and appears to be in reasonably good agreement with experimental data. The receiver operating curve for a pulse counter detector of PMT cathode emission events was analyzed using this density. The error performance of a simple binary direct detection optical communication system was also derived.

Tan, H. H.↗

NASA NTRS1983

Silicon solar cell process development, fabrication and analysis

Measurements of minority carrier diffusion lengths were made on the small mesa diodes from HEM Si and SILSO Si. The results were consistent with previous Voc and Isc measurements. Only the medium grain SILSO had a distinct advantage for the non grain boundary diodes. Substantial variations were observed for the HEM ingot 4141C. Also a quantitatively scaled light spot scan was being developed for localized diffusion length measurements in polycrystalline silicon solar cells. A change to a more monochromatic input for the light spot scan results in greater sensitivity and in principle, quantitative measurement of local material qualities is now possible.

Leung, D. C.↗

NASA NTRS1982

A statistical model of the photomultiplier gain process with applications to optical pulse detection

Tan, H. H.↗

NASA NTRS1996

Soot Precursor Material: Visualization Via Simultaneous LIF-LII and Characterization Via TEM

Simultaneous combined laser-induced fluorescence and laser-induced incandescence (LIF-LII) images are presented for both a normal and inverse diffusion flame. The excitation wavelength dependence distinguishes the LIF and LII signals in images from the normal diffusion flame while the temporal decay distinguishes the signals in images of the inverse diffusion flame. Each flame presents a minimum in the combined LIF-LII intensity in a region separating the fuel pyrolysis and soot containing regions. Opacity, geometric in definition, and extent of crystallinity measured through both bright and dark field Transmission Electron Microscopy (TEM) characterizes the thermophoretically sampled material from within this minimal LIF-LII intensity region. TEM analysis reveals rather different soot processes occurring within the normal and inverse diffusion flame. In the normal diffusion flame, rapid chemical and physical coalescence of PAHs results in initial formation of soot precursor particles that are highly crystalline and evolve toward fully formed soot. In the inverse diffusion flame, rapid coalescence of pyrolysis products occurs, producing tarlike, globular structures equivalent in size to fully formed soot aggregates but with markedly less crystallinity than normal-appearing soot. These different material properties are interpreted as reflecting different relative rates of chemical and physical coalescence of fuel pyrolysis products versus carbonization. Significantly, these TEM images support qualitative photophysical arguments suggesting that, in general, this 'dark' region observed in the LIF-LII images demarcates a transitional region in which a fundamental change in the material the material chemical/physical properties occurs between solid carbonaceous soot and condensed or gaseous molecular growth material.

VanderWal, Randall L.↗

DOE OSTI2017

Development of Cost-Competitive Advanced Thermoelectric Generators for Direct Conversion of Vehicle Waste Heat into Useful Electrical Power

General Motors LLC (GM) proposed a project to develop a cost-effective thermoelectric generator (TEG) that is fully integrated into a GM production light-duty vehicle. The project goal was to reduce automotive energy consumption and CO 2 emissions by generating usable electricity from exhaust gas waste heat. The project objectives were to overcome the major obstacles to TEG commercialization and demonstrate 5% fuel economy improvement over the US06 drive cycle. We investigated electrical and thermal management strategies that included: (1) reducing electrical accessory load on the alternator using thermoelectric (TE) generated power; (2) shifting engine-driven accessories to electrical drive to raise the electrical accessory load consumption; (3) attempting to use the excess electrical power for something other than the vehicle electrical load e.g., propulsion (optimal for hybrids); and (4) implementing fast engine/transmission warm-up during cold-start. We developed a TEG system and all vehicle controls and electrical systems for full vehicle integration. The TEG system was modeled and analyzed for performance and cost. Heat exchangers and thermal interfaces between heat exchangers and TE modules were optimized for TE performance. Other objectives of the project were to (1) further optimize compositions and processing parameters for TE materials, (2) develop suitable diffusion barriers, interfaces electrical interconnections, and thermal contacts within TE modules, (3) implement adequate protection of TE materials and modules from degradation during operation, and (4) develop manufacturing and assembly processes for large scale production of TE materials and components that include scale-up plans for the production of 100,000 TEG units per year.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1987

Methane flux from the Central Amazonian Floodplain

A total of 186 methane measurements from the three primary Amazon floodplain environments of open water lakes, flood forests, and floating grass mats were made over the period 18 July through 2 September 1985. These data indicate that emissions were lowest over open water lakes. Flux from flooded forests and grass mats was significantly higher. At least three transport processes contribute to tropospheric emissions: ebullition from sediments, diffusion along the concentration gradient from sediment to overlaying water to air, and transport through the roots and stems of aquatic plants. Measurements indicate that the first two of these processes are most significant. It was estimated that on the average bubbling makes up 49% of the flux from open water, 54% of that from flooded forests, and 64% of that from floating mats. If the measurements were applied to the entire Amazonian floodplain, it is calculated that the region could supply up to 12% of the estimated global natural sources of methane.

Bartlett, Karen B.↗

NASA NTRS1988

Methane flux from the central Amazonian floodplain

A total of 186 methane measurements from the three primary Amazon floodplain environments of open water lakes, flood forests, and floating grass mats were made over the period 18 July through 2 September 1985. These data indicate that emissions were lowest over open water lakes. Flux from flooded forests and grass mats was significantly higher. At least three transport processes contribute to tropospheric emissions: ebullition from sediments, diffusion along the concentration gradient from sediment to overlaying water to air, and transport through the roots and stems of aquatic plants. Measurements indicate that the first two of these processes are most significant. It was estimated that on the average bubbling makes up 49 percent of the flux from open water, 54 percent of that from flooded forests, and 64 percent of that from floating mats. If the measurements were applied to the entire Amazonian floodplain, it is calculated that the region could supply up to 12 percent of the estimated global natural sources of methane.

Bartlett, Karen B.↗

DOE OSTI2022

Application of Linear Additive Conditions for Near-Infrared Diffuse Reflectance Absorption Spectroscopy

Determining the homogeneity of material mixing in real time during product processing is critical for quality control. According to the Kubelka–Munk (K-M) function of diffuse reflectance absorption spectrum, absorbance (A) is approximately linear with the content of the components when the sample scattering coefficient (S) is in a certain range. The S is determined by the particle size of powder samples. Therefore, this study determined particle size ranges that satisfy linear additivity in near-infrared diffuse reflectance spectroscopy (NIRDRS). Thus, the proposed NIRDRS analysis technique can be used to determine the homogeneity of material mixes or analyze the percentages of the components in the mixture. In this study, vitamin B3 and vitamin C were used for preparing mixed samples with varying percentages. The experimental results revealed that linear additivity is satisfied when the powder particle size is in the range of less than 280, 280–450, and 450–900 μm. When the confidence level is 0.01, the actual mixed spectra are not significantly different from the “simulated mixed spectra” constructed by linear addition, with their relative deviations less than 1.08%. The absolute errors of the actual and analytic percentages were within 2.98% for each component in the mixtures. The above conclusions also hold for sorghum, which has a complex material composition. Statistical models cannot analyze the percentages of components in the mixture. In contrast, linear addition and direct calibration approach avoids the use of a large number of samples for statistical modeling and analyze the percentages of mixed samples. Meanwhile, it can be used to discriminate and analyze the material mixing uniformity by building a mechanistic model.

Feng, Zhiyue↗

DOE OSTI2025

Observation of a Knotted Electron Diffusion Region in Earth's Magnetotail Reconnection

Magnetic reconnection is a fundamental plasma process that alters the magnetic field topology and releases magnetic energy. Most numerical simulations and spacecraft observations assume a two‐dimensional diffusion region, with the electron diffusion region (EDR) embedded in the same plane as the ion diffusion region (IDR) and a uniform guide field throughout. Using observations from Magnetospheric Multiscale mission, we report a non‐coplanar, knotted EDR in Earth's magnetotail current sheet. The reconnection plane of the knotted EDR deviates by approximately 38° from that of the IDR, with the guide field exhibiting both a 38° directional shift and a twofold increase in amplitude. Moreover, the Hall magnetic field is bipolar in the EDR but quadrupolar in the IDR, indicating different Hall current structures at electron and ion scales. These observations highlight the importance of three‐dimensional effects and illustrate the complexity of multiscale coupling between the EDR and IDR during reconnection studies.

diffusion region↗

DOE OSTI2017

Biphase Cobalt-Manganese Oxide with High Capacity and Rate Performance for Aqueous Sodium-Ion Electrochemical Energy Storage

Manganese-based metal oxide electrode materials are of great importance in electrochemical energy storage for their favorable redox behavior, low cost and environmental-friendliness. However, their storage capacity and cycle life in aqueous Na-ion electrolytes is not satisfactory. In this paper, we report the development of a bi-phase cobalt-manganese oxide (Co-Mn-O) nanostructured electrode material, comprised of a layered MnO 2 .H 2 O birnessite phase and a (Co 0.83 Mn 0.13 Va 0.04 )tetra(Co 0.38 Mn 1.62 ) octa O 3.72 (Va: vacancy; tetra: tetrahedral sites; octa: octahedral sites) spinel phase, verified by neutron total scattering and pair distribution function analyses. The bi-phase Co-Mn-O material demonstrates an excellent storage capacity towards Na-ions in an aqueous electrolyte (121 mA h g -1 at a scan rate of 1 mV s -1 in the half-cell and 81 mA h g -1 at a current density of 2 A g -1 after 5000 cycles in full-cells), as well as high rate performance (57 mA h g -1 a rate of 360 C). Electro-kinetic analysis and in situ X-ray diffraction measurements further confirm that the synergistic interaction between the spinel and layered phases, as well as the vacancy of the tetrahedral sites of spinel phase, contribute to the improved capacity and rate performance of the Co-Mn-O material by facilitating both diffusion-limited redox and capacitive charge storage processes.

25 ENERGY STORAGE↗

DOE OSTI2015

The Transfer of Improved Cavity Processing Protocols to Industry for LCLS-II: N-Doping and Electropolishing

Based on the R&D efforts of colleagues at FNAL, Cornell, and JLab, the LCLS-II project adopted a modification to the rather standard niobium SRF cavity surface processing protocol that incorporates a high temperature diffusion doping with nitrogen gas. This change was motivated by the resulting higher Q0 and the prospect of significantly lower cryogenic heat load for LCLS-II. JLab is responsible for managing the cavity procurement for the LCLS-II project. The first phase of the procurement action is to transfer the nitrogen-doping protocol to the industrial vendors. We also seek to exploit improvements in understanding of the niobium electropolishing process as part of the production processing of the TESLA-style LCLS-II cavities. We report on the technology transfer activities and progress toward the envisaged performance demonstration of vendor-processed cavities.

Reece, Charles E.↗

NASA NTRS1999

Soot Formation in Laminar Premixed Flames

Soot processes within hydrocarbon-fueled flames affect emissions of pollutant soot, thermal loads on combustors, hazards of unwanted fires and capabilities for computational combustion. In view of these observations, the present study is considering processes of soot formation in both burner-stabilized and freely-propagating laminar premixed flames. These flames are being studied in order to simplify the interpretation of measurements and to enhance computational tractability compared to the diffusion flame environments of greatest interest for soot processes. In addition, earlier studies of soot formation in laminar premixed flames used approximations of soot optical and structure properties that have not been effective during recent evaluations, as well as questionable estimates of flow residence times). The objective of present work was to exploit methods of avoiding these difficulties developed for laminar diffusion flames to study soot growth in laminar premixed flames. The following description of these studies is brief.

Xu, F.↗