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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

System and method for monitoring atomic absorption during a surface modification process

A processing system monitors and/or controls a surface modification process occurring on a substrate within a processing chamber. An optical processing module having a light emission submodule to output a generated light signal and an optical detection submodule to detect a resultant light signal, is connected via fiber optic cables to light illuminating and light receiving components located within the chamber. A processor determines an amount of atomic absorption by an atomic element encountered by a probing beam passing between the illuminating and receiving components, based on the intensity of the generated light signal, the intensity of the received light signal and optionally the spontaneous emission of the atomic element in the absence of illumination by a probing beam. Based on the determined amount, the system derives a plurality of parameters of the modified substrate, their spatial and temporal uniformity, and information about process conditions in the processing chamber.

Atanasoff, George↗
DOE OSTI2022

A New Model for Simulating the Imbibition of a Wetting-Phase Fluid in a Matrix-Fracture Dual Connectivity System

The imbibition experiment is an effective approach for measuring petrophysical properties of porous media, with many such experiments performed over the past decade. Quite some empirical, analytical, and numerical models have been developed to simulate spontaneous imbibition of the wetting phase fluid into porous media, but limitations still exist. In previous studies, the imbibition process has been considered to give a piston-like displacement or the porous medium modeled as multiply-sized pores linked with bonds; both approaches fail to yield comprehensive results due to their neglect of the presence of irregular fractures or nonuniform flow paths through the matrix. By building a numerical model for simulating laboratory-scale experimental data, we performed imbibition tests on several fractured Barnett Shale samples having fractures either parallel ( P ) or transverse ( T ) to the bedding plane and used MATLAB to build a new numerical model by combining the imbibition process in fractures and the matrix using concepts from percolation theory. The experimental data show that the rocks with P -direction fractures have a more steady increase of imbibition rates than the case of T -direction one. As the shale matrix with low pore connectivity hampers the upward water movement, the imbibition rate of shales with T -direction fractures will decrease suddenly after the bottom layer in contact with water is saturated during the initial period. This wetting phase movement (WPM) model can simulate 3D porous media with 2D fractures. The rate of imbibition by fractured porous media is associated with physical parameters such as porosity and fracture distribution (e.g., the number and angle of fractures). Using Monte Carlo methods, we examined fracture parameters and predicted elapsed time and cumulative water imbibition, for the Barnett Shale samples. The results show that the rate of imbibed water mass is sensitive to the number of fractures directly connected to water source, and the connectivity between two neighboring grid cells is a key parameter for the wetting-front progression. The findings of this study can help to better understand the imbibition process with multiple influencing processes and factors in fractured-matrix rocks. Although the experiments, data simulation, and prediction results are based only on Barnett Shale samples, the model is readily applicable to imbibition tests of other fractured rocks to show the spatial and temporal behavior during a dynamic imbibition process that are not easily captured experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2021

GRACE Fast Mascons from Spherical Harmonics and a Regularization Design Trade Study

Mass concentration (mascon) solutions have become a prominent medium for investigating time-variable gravity recovered by GRACE and GRACE Follow-On. While GRACE Level-2 spherical harmonic products require various post-processing techniques to eliminate correlated noise, mascon formulations employ spatial regularization strategies during the estimation step to improve signal recovery. However, mascon estimation has traditionally required large computing resources and GRACE Level-1B processing capabilities. In this study, we show that a typical mascon estimation system can be reformulated to allow for the estimation of regularized mascons from Level-2 spherical harmonics. Provided that spherical harmonic solution covariances are available, the computed mascons will be mathematically equivalent to similar mascons estimated from Level-1B observations. This method is computationally efficient, better leverages GRACE spherical harmonics than past methods, and matches the performance of typical mascon solutions without locking scientists into pre-determined regularization designs. We develop a proof-of-concept solution using ITSG-Grace2018 and compare results with traditional mascons from JPL and NASA GSFC. We then assess the effects of spherical harmonic truncation and use of regularization correlations on basin signal recovery. We find that spherical expansions to degree and order 60 provide the minimum expansion necessary to study most basins, while larger expansions help further localize signals. We also find that diagonal regularizations (i.e., regularizations that do not contain inter-mascon correlations) are adversely affected by leakage, especially across boundaries such as coastlines where signals are not highly correlated, whereas including inter-mascon correlations and regional boundaries in the regularization greatly improves signal recovery.

M. J. Croteau↗
DOE OSTI2020

Soil moisture and hydrology projections of the permafrost region – a model intercomparison

Abstract. This study investigates and compares soil moisture and hydrology projections of broadly used land models with permafrost processes and highlights the causes and impacts of permafrost zone soil moisture projections. Climate models project warmer temperatures and increases in precipitation (P) which will intensify evapotranspiration (ET) and runoff in land models. However, this study shows that most models project a long-term drying of the surface soil (0–20 cm) for the permafrost region despite increases in the net air–surface water flux (P-ET). Drying is generally explained by infiltration of moisture to deeper soil layers as the active layer deepens or permafrost thaws completely. Although most models agree on drying, the projections vary strongly in magnitude and spatial pattern. Land models tend to agree with decadal runoff trends but underestimate runoff volume when compared to gauge data across the major Arctic river basins, potentially indicating model structural limitations. Coordinated efforts to address the ongoing challenges presented in this study will help reduce uncertainty in our capability to predict the future Arctic hydrological state and associated land–atmosphere biogeochemical processes across spatial and temporal scales.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Noise suppression for MHD characterization with electron cyclotron emission imaging 1D technique

Significant noise suppression for magnetohydrodynamics (MHD) mode characterization in the spatial and spectral domain is achieved by processing two-dimensional (2D) electron cyclotron emission imaging (ECEI) data with a one-dimensional (1D) ECEI technique using a short time window ($1\;{\text{ms}}$). The technique is applied to detect toroidal Alfven eigenmodes (TAEs) in the temporal spectrum and fit their radial envelope using the data from the DIII-D tokamak W-band 2D ECEI system. Using the data length (time window) of only 1 ${\text{ms}}$, the 1D ECEI can clearly detect the TAEs (~100 ${\text{kHz}}$) on the spectrum, while similar spectrum quality requires ~10 ${\text{ms}}$ data length with the cross power spectrum between two midplane ECEI channels. The 1D ECEI technique also effectively avoids biased fitting when resolving the fine structure of the TAE's radial envelope. The radially spatial resolution of 1D ECEI is constrained by the finite ECE radiation volume of the ECEI receiver. Here, with forward radiation modeling, we find the DIII-D ECEI system can sensitively measure the even parity MHD activities, for which the mode width is >15 mm, and tearing modes (odd parity MHD activities), for which the island full width is >30 mm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulations of nonradiative processes in semiconductor nanocrystals

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron–hole and exciton–phonon interactions, is a great challenge for modern computational science. These NCs typically contain thousands of atoms and tens of thousands of valence electrons with discrete spectra at low excitation energies, similar to atoms and molecules, that converge to the continuum bulk limit at higher energies. Computational methods developed for molecules are limited to very small nanoclusters, and methods for bulk systems with periodic boundary conditions are not suitable due to the lack of translational symmetry in NCs. This perspective focuses on our recent efforts in developing a unified atomistic model based on the semiempirical pseudopotential approach, which is parameterized by first-principle calculations and validated against experimental measurements, to describe two of the main nonradiative relaxation processes of quantum confined excitons: exciton cooling and Auger recombination. Here, we focus on the description of both electron–hole and exciton–phonon interactions in our approach and discuss the role of size, shape, and interfacing on the electronic properties and dynamics for II–VI and III–V semiconductor NCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

Cross Scale Coupling of Alfven Turbulence in the Polar Wind Region

Ionosphere-magnetosphere coupling phenomena are extremely complex and diverse, involving a whole series of processes operating over a wide range of spatial and temporal scales. One of the fundamental aspects of understanding this coupling is the polar wind, which is a dominant mechanism of mass transport from the ionospheric source region to the magnetosphere and strongly influences the plasma parameters above the F2 density peak. The combined effects of photoelectrons, and the ponderomotive force will be presented based on our polar wind model. The presence of photoelectrons and low frequency oscillations (that create the ponderomotive force) increase ion outflows. It is also demonstrated that large-amplitude low-frequency waves (LFW) may generate lower hybrid waves (LHW) in the auroral zone. The excitation of LHW by a LF wave may lead to the appearance of an additional channel of energy transfer from, for example, Alfven or fast magnetosonic waves, to particles. This process then influences the formation of the plasma distribution function at the expense of acceleration in the tail of the distribution during the collapse of the LHW. The ion energization due to the LHW can be comparable with that produced by the ponderomotive force of the LFW.

Khazanov, George V.↗
NASA NTRS2010

Computer-Controlled Cylindrical Polishing Process for Large X-Ray Mirror Mandrels

We are developing high-energy grazing incidence shell optics for hard-x-ray telescopes. The resolution of a mirror shells depends on the quality of cylindrical mandrel from which they are being replicated. Mid-spatial-frequency axial figure error is a dominant contributor in the error budget of the mandrel. This paper presents our efforts to develop a deterministic cylindrical polishing process in order to keep the mid-spatial-frequency axial figure errors to a minimum. Simulation software is developed to model the residual surface figure errors of a mandrel due to the polishing process parameters and the tools used, as well as to compute the optical performance of the optics. The study carried out using the developed software was focused on establishing a relationship between the polishing process parameters and the mid-spatial-frequency error generation. The process parameters modeled are the speeds of the lap and the mandrel, the tool s influence function, the contour path (dwell) of the tools, their shape and the distribution of the tools on the polishing lap. Using the inputs from the mathematical model, a mandrel having conical approximated Wolter-1 geometry, has been polished on a newly developed computer-controlled cylindrical polishing machine. The preliminary results of a series of polishing experiments demonstrate a qualitative agreement with the developed model. We report our first experimental results and discuss plans for further improvements in the polishing process. The ability to simulate the polishing process is critical to optimize the polishing process, improve the mandrel quality and significantly reduce the cost of mandrel production

Khan, Gufran S.↗
DOE OSTI2024

Direct electron beam patterning of electro-optically active PEDOT:PSS

The optical and electronic tunability of the conductive polymer poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) has enabled emerging applications as diverse as bioelectronics, flexible electronics, and micro- and nano-photonics. High-resolution spatial patterning of PEDOT:PSS opens up opportunities for novel active devices in a range of fields. However, typical lithographic processes require tedious indirect patterning and dry etch processes, while solution-processing methods such as ink-jet printing have limited spatial resolution. Here, we report a method for direct write nano-patterning of commercially available PEDOT:PSS through electron-beam induced solubility modulation. The written structures are water stable and maintain the conductivity as well as electrochemical and optical properties of PEDOT:PSS, highlighting the broad utility of our method. We demonstrate the potential of our strategy by preparing prototypical nano-wire structures with feature sizes down to 250 nm, an order of magnitude finer than previously reported direct write methods, opening the possibility of writing chip-scale microelectronic and optical devices. We finally use the high-resolution writing capabilities to fabricate electrically-switchable optical diffraction gratings. We show active switching in this archetypal system with >95 % contrast at CMOS-compatible voltages of +2 V and -3 V, offering a route towards highly-miniaturized dynamic optoelectronic devices.

42 ENGINEERING↗
DOE OSTI2020

Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations

Due to the growing popularity of laser powder bed fusion (LPBF) as a metal additive manufacturing technique, there is a strong need to be able to accurately predict build outcomes. Full fidelity simulations of this process are not feasible due to the vast range of length and time scales inherent to it. While part-scale codes for simulating residual stress and distortion have shown reasonable predictive capability, they often neglect many aspects of the process occurring over smaller length/time scales, and thus are unable to capture effects of process parameter adjustments or the behavior of fine features. One way of capturing aspects at more refined length scales is through the use of adaptive mesh refinement (AMR). AMR allows for the process to be simulated at scales approaching the physical spatial dimensions without drastically increasing the total degrees of freedom in the simulation. This manuscript describes the implementation of an AMR algorithm within a multiphysics, parallelized finite element code, and its application to the LPBF problem. In this work, part-scale examples are provided where the use of AMR has allowed for higher fidelity thermal and thermomechanical simulations, as compared to experimental measurements. Results from these higher resolution simulations show that while AMR is a necessary component for increased accuracy in a computationally efficient manner, other improvements are also necessary, including handling of the multiple time scales inherent to the problem and the need for improved AM-specific material models.

42 ENGINEERING↗
DOE OSTI2026

Systematic analysis of melt pool dynamics in laser processing of mixed powder feedstocks

Functionally graded materials (FGMs) fabricated via additive manufacturing of blended powders offer the potential to spatially tailor properties for new technologies, such as fusion first-wall systems, turbine blades, and spacecraft. However, processing these materials is difficult due to the multiplicity of processing parameters to optimize, all of which must be changed as substrate material, powder feedstock compositions, and melt pool dynamics evolve. Here, this work systematically evaluates the qualitative and quantitative effects of these variables on the melt pool size, shape, composition, and particle distribution in an exemplar Ti-Ta system, and connects the experimental results to Marangoni flow behavior and phenomena observed in other systems. Increasing laser power linearly increases melt pool size and layer thickness, driving engineering considerations such as part/geometrical tolerances. Decreasing laser velocity changes the melt pool shape from lenticular to convex and reduces chemical homogeneity due to extreme thermal and compositional gradients between the melt pool center and boundaries. Thermophysical property differences between the powder feedstock and substrate material, as well as the directionality of the gradient, affect dilution and melt pool dynamics, which in turn affect the melt pool boundary characteristics, shape, and uniformity. Mixed powder feedstocks of intermediate compositions do not behave according to linear interpolations between single-material endpoints, instead building taller and wider melt pools. As such, it is recommended to quantify process maps for at least one intermediate composition in the FGM or multi-material system of interest to ensure optimized processing parameters, predictable melt pool sizes and shapes, and compositional and spatial precision.

Dissimilar↗
DOE OSTI2022

Combining Spatial and Temporal Resolution in Cryo-TEM of Device Materials: Preprint

Cryogenic transmission electron microscopy (cryo-TEM) has been instrumental to reducing the effects of electron-beam sample interactions and enabling higher spatial resolution studies of beam sensitive materials. However, the process of thinning and freezing samples for cryo-TEM characterization is often complex and frequently involves removing materials from their environment or stimuli of interest for extended times. This can allow for structural relaxation, diffusion, and other dynamic processes to occur prior to characterization; for energy materials like battery electrodes, this makes it difficult to precisely correlate the imaged structure with native structures that evolve in-situ during device processing, operation, or aging. Here, we present methods to prepare cryo-TEM samples from energy materials during these critical processes in the relevant device lifetimes. This offers insights into improving the temporal resolution of cryo-TEM, while still exploiting its ability to achieve high spatial resolutions in characterizing beam sensitive materials.

BASIC BIOLOGICAL SCIENCES,MATERIALS SCIENCE↗
NASA NTRS2002

The Physical Origin of Galaxy Morphologies and Scaling Laws

We propose a numerical study designed to interpret the origin and evolution of galaxy properties revealed by space- and ground-based imaging and spectroscopical surveys. Our aim is to unravel the physical processes responsible for the development of different galaxy morphologies and for the establishment of scaling laws such as the Tully-Fisher relation for spirals and the Fundamental Plane of ellipticals. In particular, we plan to address the following major topics: (1) The morphology and observability of protogalaxies, and in particular the relationship between primordial galaxies and the z approximately 3 'Ly-break' systems identified in the Hubble Deep Field and in ground-based searches; (2) The origin of the disk and spheroidal components in galaxies, the timing and mode of their assembly, the corresponding evolution in galaxy morphologies and its sensitivity to cosmological parameters; (3) The origin and redshift evolution of the scaling laws that link the mass, luminosity size, stellar content, and metal abundances of galaxies of different morphological types. This investigation will use state-of-the-art N-body/gasdynamical codes to provide a spatially resolved description of the galaxy formation process in hierarchically clustering universes. Coupled with population synthesis techniques. our models can be used to provide synthetic 'observations' that can be compared directly with observations of galaxies both nearby and at cosmologically significant distances. This study will thus provide insight into the nature of protogalaxies and into the formation process of galaxies like our own Milky Way. It will also help us to assess the cosmological significance of these observations within the context of hierarchical theories of galaxy formation and will supply a theoretical context within which current and future observations can be interpreted.

Steinmetz, Matthias↗
DOE OSTI2023

The Role of SnO2 Processing on Ionic Distribution in Double-Cation-Double Halide Perovskites

Moving toward a future of efficient, accessible, and less carbon-reliant energy devices has been at the forefront of energy research innovations for the past 30 years. Metal-halide perovskite (MHP) thin films have gained significant attention due to their flexibility of device applications and tunable capabilities for improving power conversion efficiency. Serving as a gateway to optimize device performance, consideration must be given to chemical synthesis processing techniques. Therefore, how does common substrate processing techniques influence the behavior of MHP phenomena such as ion migration and strain? Here, we demonstrate how a hybrid approach of chemical bath deposition (CBD) and nanoparticle SnO2 substrate processing significantly improves the performance of (FAPbI3)0.97(MAPbBr3)0.03 by reducing micro-strain in the SnO2 lattice, allowing distribution of K+ from K-Cl treatment of substrates to passivate defects formed at the interface and produce higher current in light and dark environments. X-ray diffraction reveals differences in lattice strain behavior with respect to SnO2 substrate processing methods. Through use of conductive atomic force microscopy (c-AFM), conductivity is measured spatially with MHP morphology, showing higher generation of current in both light and dark conditions for films with hybrid processing. Additionally, time-of-flight secondary ionization mass spectrometry (ToF-SIMS) observed the distribution of K+ at the perovskite/SnO2 interface, indicating K+ passivation of defects to improve the power conversion efficiency (PCE) and device stability. We show how understanding the role of ion distribution at the SnO2 and perovskite interface can help reduce the creating of defects and promote a more efficient MHP device.

conductive atomic force microscopy↗
DOE OSTI2025

Applying Gaussian Process Machine Learning and Modern Probabilistic Programming to Satellite Data to Infer CO 2 Emissions

Satellite data provides essential insights into the spatiotemporal distribution of CO 2 concentrations. However, many atmospheric inverse models fail to adequately incorporate the spatial and temporal correlations inherent in satellite observations and often lack rigorous methods for estimating parameters like spatial length scales. We introduce an inference model that processes the spatiotemporal covariance in satellite data and estimates hyperparameters such as covariance length scales. Our approach uses the Gaussian process (GP) machine learning (ML) and modern probabilistic programming languages (PPLs) to perform atmospheric inversions of emissions from satellite data. We develop a GP ML inversion system based on modern PPLs and the GEOS-Chem chemical transport model, simulating atmospheric CO 2 concentrations corresponding to the Orbiting Carbon Observatory-2/3 (OCO-2/3) data for July 2020. In our supervised learning framework, we treat the GEOS-Chem simulated data set as the target, with predictors derived by scaling the target with sector-specific factors hidden from the GP machine. Our results show that the GP model, combined with GPU-enabled PPLs, effectively retrieves true emission scaling factors and infers noise levels concealed within the data. This suggests that our method could be applied over larger areas with more complex covariance structures, enabling comprehensive analysis of the spatiotemporal patterns observed in OCO-2/3 and similar satellite data sets.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

MOSAIC - A space-multiplexing technique for optical processing of large images

A technique for Fourier processing of images larger than the space-bandwidth products of conventional or smart spatial light modulators and two-dimensional detector arrays is described. The technique involves a spatial combination of subimages displayed on individual spatial light modulators to form a phase-coherent image, which is subsequently processed with Fourier optical techniques. Because of the technique's similarity with the mosaic technique used in art, the processor used is termed an optical MOSAIC processor. The phase accuracy requirements of this system were studied by computer simulation. It was found that phase errors of less than lambda/8 did not degrade the performance of the system and that the system was relatively insensitive to amplitude nonuniformities. Several schemes for implementing the subimage combination are described. Initial experimental results demonstrating the validity of the mosaic concept are also presented.

Athale, Ravindra A.↗
DOE OSTI2023

Optimization of the number and locations of the calibration stations needed to monitor soil moisture using distributed temperature sensing systems: A proof-of-concept study

The single-probe heat-pulse (SPHP) technique combined with the Fiber-optic Distributed Temperature Sensing (DTS) technology can offer novel high-resolution measurements of soil moisture (θ) over spatial scales ranging from several centimeters to several kilometers. However, the key limitation of this method is in obtaining the calibration relationship between θ and soil thermal conductivity (λ) across a specific field. In a previous study, a new methodology using a Gaussian processes model was presented to account for the spatial variability in the λ-θ relationship. The model aggregated θ measurements from soil moisture sensors scattered over the SPHP transect with the corresponding DTS λ measurements at their locations. In this study, a novel methodology is tested to optimize the number and locations of soil moisture sensors required to account for the spatial variability of the λ - θ relationship to achieve higher accuracy from the SPHP technique. The proposed methodology utilizes hierarchical clustering to analyze the information contained in the spatial structure of the SPHP measurements as the soil dries from a nearly-saturated condition. The proposed methodology was tested using data from a field in Oklahoma. Monte-Carlo simulation was performed to validate the performance of the proposed methodology. The predictions obtained from the proposed methodology resulted in θ measurements accuracy comparable to those obtained from the 10% best Monte-Carlo iterations of randomly assigned soil moisture locations. Further, this study demonstrates that the proposed methodology is more efficient than the traditional practice of randomly spreading calibration soil moisture sensors along the SPHP transect.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware

The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of accuracy, atom count (spatial scale), and duration (temporal scale). Since the mid-2000s, computer platforms have, however, failed to provide strong scaling for MD, as scale-out central processing unit (CPU) and graphics processing unit (GPU) platforms that provide substantial increases to spatial scale do not lead to proportional increases in temporal scale. Important scientific problems therefore remained inaccessible to direct simulation, prompting the development of increasingly sophisticated algorithms that present significant complexity, accuracy, and efficiency challenges. While bespoke MD-only hardware solutions have provided a path to longer timescales for specific physical systems, their impact on the broader community has been mitigated by their limited adaptability to new methods and potentials. In this work, we show that a novel computing architecture, the Cerebras wafer scale engine, completely alters the scaling path by delivering unprecedentedly high simulation rates up to 1.144 M steps/s for 200 000 atoms whose interactions are described by an embedded atom method potential. This enables direct simulations of the evolution of materials using general-purpose programmable hardware over millisecond timescales, dramatically increasing the space of direct MD simulations that can be carried out. In this paper, we provide an overview of advances in MD over the last 60 years and present our recent result in the context of historical MD performance trends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗