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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Exploring Lithium-Cobalt-Nickel Oxide Spinel Electrodes for ≥3.5 V Li-Ion Cells

Recent reports have indicated that a manganese oxide spinel component, when embedded in a relatively small concentration in layered xLi2MnO3(1-x)LiMO2 (M=Ni, Mn, Co) electrode systems, can act as a stabilizer that increases their capacity, rate capability, cycle life, and first-cycle efficiency. These findings prompted us to explore the possibility of exploiting lithiated cobalt oxide spinel stabilizers by taking advantage of (1) the low mobility of cobalt ions relative to manganese and nickel ions in close-packed oxides and (2) their higher potential (~3.6 V vs. Li0) relative to manganese oxide spinels (~2.9 V vs. Li0) for the spinel-to-lithiated spinel electrochemical reaction. In particular, we have revisited the structural and electrochemical properties of lithiated spinels in the LiCo1-xNixO2 (0x0.2) system, first reported almost 25 years ago, by means of high-resolution (synchrotron) X-ray diffraction, transmission electron microscopy, nuclear magnetic resonance spectroscopy, electrochemical cell tests, and theoretical calculations. The results provide a deeper understanding of the complexity of intergrown layered/lithiated spinel LiCo1-xNixO2 structures, when prepared in air between 400 and 800 C, and the impact of structural variations on their electrochemical behavior. These structures, when used in low concentration, offer the possibility of improving the cycling stability, energy, and power of high energy (≥3.5 V) lithium-ion cells.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Measuring the Elemental Composition of Phobos: The Mars-moon Exploration with GAmma rays and NEutrons (MEGANE) Investigation for the Martian Moons eXploration (MMX) Mission

The Mars-moon Exploration with GAmma rays and NEutrons (MEGANE) investigation will use gamma-ray and neutron spectroscopy to measure the elemental composition of Mars' moon Phobos. MEGANE is part of the Japanese Martian Moons eXploration (MMX) mission that will make comprehensive remote sensing measurements of both of Mars' moons Phobos and Deimos. MMX will also return to Earth regolith samples of Phobos. The science goals of the MEGANE investigation mirror those of the MMX mission. MEGANE will use elemental composition measurements to determine if Phobos is a captured asteroid or the end result of a giant impact event on Mars, study Phobos surface processes, provide reconnaissance to support the sample site selection, and supply compositional context for the returned samples. To accomplish its measurements, MEGANE will use a high-purity Ge gamma-ray spectrometer (GRS), and a neutron spectrometer (NS) that consists of two 3He gas proportional neutron sensors. The GRS derives heritage from similar instruments from NASA's MErcury Surface, Space ENvironment, GEochemistry, and Ranging mission and the Psyche mission that is currently in development; the NS is based on similar instruments used for NASA's Lunar Prospector and Psyche missions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Exploring topography-based methods for downscaling subgrid precipitation for use in Earth System Models

Topography exerts major control on land surface processes. To improve representation of topographic impacts on land surface processes, a new topography-based subgrid structure has been introduced to the Energy Exascale Earth System Model to represent the subgrid heterogeneity of surface elevation. To take advantage of the new subgrid structure for improving land surface modeling, this study explores four variations of topography-based methods for downscaling grid precipitation to the corresponding subgrids. In the first three methods, the deviation of the subgrid precipitation from the grid’s is equal to the grid precipitation multiplied by the ratio of the elevation difference between the subgrid and grid mean to a specified elevation equals to the grid elevation, the difference between the maximum and minimum subgrid elevation, and the maximum subgrid elevation, respectively. The second method limits the ratio to 0.5 to avoid extreme values on mountains and the third method accounts for the slope effect. The fourth method is similar to the third method except that the Froude Number is used to limit the numerator in a blocking regime of the ambient flow. The downscaled precipitation is evaluated using the PRISM precipitation data over the U.S. using statistical metrics. Results show that by accounting for topographic slope besides elevation, the third and fourth methods show clear advantages over the first and second methods. Furthermore, introducing the Froude Number in the fourth method improves downscaling skill and shows consistent advantages over the third method in areas with larger subgrid heterogeneity across different grids sizes.

Tesfa, Teklu K.↗
DOE OSTI2014

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

The limit of accuracy for semi-empirical generalized gradient approximation (GGA) density functionals is explored by parameterizing a variety of local, global hybrid, and range-separated hybrid functionals. The training methodology employed differs from conventional approaches in 2 main ways: (1) Instead of uniformly truncating the exchange, same-spin correlation, and opposite-spin correlation functional inhomogeneity correction factors, all possible fits up to fourth order are considered, and (2) Instead of selecting the optimal functionals based solely on their training set performance, the fits are validated on an independent test set and ranked based on their overall performance on the training and test sets. The 3 different methods of accounting for exchange are trained both with and without dispersion corrections (DFT-D2 and VV10), resulting in a total of 491 508 candidate functionals. For each of the 9 functional classes considered, the results illustrate the trade-off between improved training set performance and diminished transferability. Since all 491 508 functionals are uniformly trained and tested, this methodology allows the relative strengths of each type of functional to be consistently compared and contrasted. The range-separated hybrid GGA functional paired with the VV10 nonlocal correlation functional emerges as the most accurate form for the present training and test sets, which span thermochemical energy differences, reaction barriers, and intermolecular interactions involving lighter main group elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Exploring hardness enhancement in superhard tungsten tetraboride-based solid solutions using radial X-ray diffraction

In this paper, we explore the hardening mechanisms in WB4-based solid solutions upon addition of Ta, Mn, and Cr using in situ radial X-ray diffraction techniques under nonhydrostatic pressure. By examining the lattice-supported differential strain, we provide insights into the mechanism for hardness increase in binary solid solutions at low dopant concentrations. Speculations on the combined effects of electronic structure and atomic size in ternary WB 4 solid solutions containing Ta with Mn or Cr are also included to understand the extremely high hardness of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energetic neutral atoms measured by the interstellar boundary explorer (IBEX): Evidence for multiple heliosheath populations

Energetic neutral atoms (ENAs) observed by the Interstellar Boundary Explorer (IBEX) provide powerful diagnostics about the origin of the progenitor ion populations and the physical mechanisms responsible for their production. In this paper, we extend the work of Desai et al. and Fuselier et al. and combine and compare ENA spectra from the first 3 yr of observations by the IBEX-Hi and -Lo ENA imagers along the lines-of-sight (LOSs) from the inner heliosphere through to the locations of Voyager 1 and 2 with results from an updated physics-based model of the three-dimensional heliosphere and its constituent ion populations. Our results show that (1) IBEX ENA fluxes and spectra above ∼0.7 keV measured along the LOSs of the Voyagers are consistent with several models in which the parent pickup ion (PUI) populations originate in the inner heliosheath, and (2) a significant fraction of lower energy ENAs between ∼0.1-0.5 keV may originate from interstellar neutral gas charge-exchanging with a non-thermalized (hot) population of PUIs in the outer heliosheath beyond the heliopause. We discuss the implications of ENAs observed by IBEX originating from distinct parent populations as well as from two distinct locations in the heliospheric interface. These results indicate that ENA spectral measurements at various energies can be used to remotely probe distinct physical processes operating in vastly different regions of the distant heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Latitudinal and energy dependence of energetic neutral atom spectral indices measured by the Interstellar Boundary Explorer

We investigate the latitudinal and energy dependence of the globally distributed 0.5–6 keV energetic neutral atom (ENA) spectra measured by the Interstellar Boundary Explorer (IBEX) during the first 3 yrs of the mission. Our results are: (1) the ENA spectral indices at the two lowest energies (0.89 and 1.47 keV) exhibit no clear trend with ecliptic latitude θ, while those at ∼2.29 and ∼3.41 keV exhibit a clear latitudinal pattern; flatter spectra occur above 60° latitude and steeper spectra occur ±30° of the equator. (2) The latitudinal dependence of the spectral indices at different energies can be represented by the cosine function γ=a{sub 0}+a{sub 1}cos(a{sub 2}θ) with unique offsets, amplitudes, and phase angles; the higher energy ENA indices transition to successively larger amplitudes within ±45° of the equator. Our results confirm the previously reported latitudinal organization of the ENA spectra and their remarkable similarity to that of the solar wind (SW) speed observed by Ulysses in the inner heliosphere. While earlier studies showed that the ∼0.5–6 keV globally distributed ENA spectral indices could be represented as single power laws over much of the sky, our new results indicate that this is an over-simplification because the spectral indices have an energy and latitude dependence. This dependence is an important factor that must be taken into consideration by models and simulations that seek to map the IBEX ENA observations back to the latitudinal profile of the SW speed structure observed in the inner heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SIMULATIONS OF A DYNAMIC SOLAR CYCLE AND ITS EFFECTS ON THE INTERSTELLAR BOUNDARY EXPLORER RIBBON AND GLOBALLY DISTRIBUTED ENERGETIC NEUTRAL ATOM FLUX

Since 2009, observations by the Interstellar Boundary Explorer (IBEX) have vastly improved our understanding of the interaction between the solar wind (SW) and local interstellar medium through direct measurements of energetic neutral atoms (ENAs), which inform us about the heliospheric conditions that produced them. An enhanced feature of flux in the sky, the so-called IBEX ribbon, was not predicted by any global models before the first IBEX observations. A dominating theory of the origin of the ribbon, although still under debate, is a secondary charge-exchange process involving secondary ENAs originating from outside the heliopause. According to this mechanism, the evolution of the solar cycle should be visible in the ribbon flux. Therefore, in this paper we simulate a fully time-dependent ribbon flux, as well as globally distributed flux from the inner heliosheath (IHS), using time-dependent SW parameters from Sokół et al. as boundary conditions for our time-dependent heliosphere simulation. After post-processing the results to compute H ENA fluxes, our results show that the secondary ENA ribbon indeed should be time dependent, evolving with a period of approximately 11 yr, with differences depending on the energy and direction. Our results for the IHS flux show little periodic change with the 11 yr solar cycle, but rather with short-term fluctuations in the background plasma. While the secondary ENA mechanism appears to emulate several key characteristics of the observed IBEX ribbon, it appears that our simulation does not yet include all of the relevant physics that produces the observed ribbon.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Simulation Exploration through Immersive Parallel Planes

We present a visualization-driven simulation system that tightly couples systems dynamics simulations with an immersive virtual environment to allow analysts to rapidly develop and test hypotheses in a high-dimensional parameter space. To accomplish this, we generalize the two-dimensional parallel-coordinates statistical graphic as an immersive 'parallel-planes' visualization for multivariate time series emitted by simulations running in parallel with the visualization. In contrast to traditional parallel coordinate's mapping the multivariate dimensions onto coordinate axes represented by a series of parallel lines, we map pairs of the multivariate dimensions onto a series of parallel rectangles. As in the case of parallel coordinates, each individual observation in the dataset is mapped to a polyline whose vertices coincide with its coordinate values. Regions of the rectangles can be 'brushed' to highlight and select observations of interest: a 'slider' control allows the user to filter the observations by their time coordinate. In an immersive virtual environment, users interact with the parallel planes using a joystick that can select regions on the planes, manipulate selection, and filter time. The brushing and selection actions are used to both explore existing data as well as to launch additional simulations corresponding to the visually selected portions of the input parameter space. As soon as the new simulations complete, their resulting observations are displayed in the virtual environment. This tight feedback loop between simulation and immersive analytics accelerates users' realization of insights about the simulation and its output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The 1996 Mid-Atlantic Winter Flood: Exploring Climate Risk through a Storyline Approach

Abstract This article explores the application of thermodynamic perturbations to a historical midlatitude, wintertime, rain-on-snow flood event to evaluate how similar events may evolve under different climate forcings. In particular, we generate a hindcast of the 1996 Mid-Atlantic flood using an ensemble of 14-km variable-resolution simulations completed with the U.S. Department of Energy’s global Energy Exascale Earth System Model (E3SM). We show that the event is skillfully reproduced over the Susquehanna River Basin (SRB) by E3SM when benchmarked against in situ observational data and high-resolution reanalyses. In addition, we perform five counterfactual experiments to simulate the flood under preindustrial conditions and four different levels of warming as projected by the Community Earth System Model Large Ensemble. We find a nonlinear response in simulated surface runoff and streamflow as a function of atmospheric warming. This is attributed to changing contributions of liquid water input from a shallower initial snowpack (decreased snowmelt), increased surface temperatures and rainfall rates, and increased soil water storage. Flooding associated with this event peaks from around +1 to +2 K of global average surface warming and decreases with additional warming beyond this. There are noticeable timing shifts in peak runoff and streamflow associated with changes in the flashiness of the event. This work highlights the utility of using storyline approaches for communicating climate risk and demonstrates the potential nonlinearities associated with hydrologic extremes in areas that experience ephemeral snowpack, such as the SRB.

Meteorology & Atmospheric Sciences↗
DOE OSTI2024

Exploration of Factors That Influence Willingness to Consider Pooled Rideshare

Ridesharing has become an increasingly prevalent form of transportation. Although transportation network companies such as Uber and Lyft initially started as a personal rideshare service where individuals ride alone or with people they know, rideshare services have been expanded to pooled rideshare—a dynamic rideshare system where an individual rides with passengers they do not know. Despite the growth in rideshare services worldwide, the use of pooled rideshare in the U.S.A. is relatively low compared to other forms of transportation. A national U.S. survey (N = 5385) was conducted to investigate reasons why individuals are willing or unwilling to consider pooled rideshare. Exploratory and confirmatory factor analyses were performed, where the exploratory factor analysis suggests five factors, specifically,service experience,time/cost,traffic/environment,privacy, andsafety. Model fit indices of the confirmatory factor analysis verified that these five factors can represent the factors behind riders’ willingness to consider pooled rideshare. Furthermore, a binomial logistic regression was conducted to explore how the five factors influence riders’ willingness to consider pooled rideshare. The three factors that influence riders’ willingness to consider pooled rideshare wereservice experience(B = 1.05),traffic/environment(B = .38), andtime/cost(B = .26), while a lack ofprivacy(B = −1.46) can be a deterrent for pooled rideshare.Safetyis important for those who are both willing and unwilling to consider the use of pooled rideshare. Understanding these factors is important for the future of pooled rideshare services in the U.S.A.

Engineering↗
DOE OSTI2020

Exploring the Use of DSCOVR/EPIC Satellite Observations to Monitor Vegetation Phenology

Vegetation phenology plays a pivotal role in regulating several ecological processes and has profound impacts on global carbon exchange. Large-scale vegetation phenology monitoring mostly relies on Low-Earth-Orbit satellite observations with low temporal resolutions, leaving gaps in data that are important for monitoring seasonal vegetation phenology. High temporal resolution satellite observations have the potential to fill this gap by frequently collecting observations on a global scale, making it easier to study change over time. This study explored the potential of using the Earth Polychromatic Imaging Camera (EPIC) onboard the Deep Space Climate Observatory (DSCOVR) satellite, which captures images of the entire sunlit face of the Earth at a temporal resolution of once every 1–2 h, to observe vegetation phenology cycles in North America. We assessed the strengths and shortcomings of EPIC-based phenology information in comparison with the Moderate-resolution Imaging Spectroradiometer (MODIS), Enhanced Thematic Mapper (ETM+) onboard Landsat 7, and PhenoCam ground-based observations across six different plant functional types. Our results indicated that EPIC could capture and characterize seasonal changes of vegetation across different plant functional types and is particularly consistent in the estimated growing season length. Our results also provided new insights into the complementary features and benefits of the four datasets, which is valuable for improving our understanding of the complex response of vegetation to global climate variability and other disturbances and the impact of phenology changes on ecosystem productivity and global carbon exchange.

Weber, Maridee A.↗
DOE OSTI2016

LOCAL INTERSTELLAR MAGNETIC FIELD DETERMINED FROM THE INTERSTELLAR BOUNDARY EXPLORER RIBBON

The solar wind emanating from the Sun interacts with the local interstellar medium (LISM), forming the heliosphere. Hydrogen energetic neutral atoms (ENAs) produced by the solar-interstellar interaction carry important information about plasma properties from the boundaries of the heliosphere, and are currently being measured by NASA's Interstellar Boundary Explorer (IBEX). IBEX observations show the existence of a “ribbon” of intense ENA emission projecting a circle on the celestial sphere that is centered near the local interstellar magnetic field (ISMF) vector. Here we show that the source of the IBEX ribbon as a function of ENA energy outside the heliosphere, uniquely coupled to the draping of the ISMF around the heliopause, can be used to precisely determine the magnitude (2.93 ± 0.08 μG) and direction (227.°28 ± 0.°69, 34.°62 ± 0.°45 in ecliptic longitude and latitude) of the pristine ISMF far (∼1000 AU) from the Sun. We find that the ISMF vector is offset from the ribbon center by ∼8.°3 toward the direction of motion of the heliosphere through the LISM, and their vectors form a plane that is consistent with the direction of deflected interstellar neutral hydrogen, thought to be controlled by the ISMF. Our results yield draped ISMF properties close to that observed by Voyager 1, the only spacecraft to directly measure the ISMF close to the heliosphere, and give predictions of the pristine ISMF that Voyager 1 has yet to sample.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra

Whereas poly-epoxy polymers represent a class of materials with a wide range of applications, the structural disorder makes them difficult to model. In the present work, we use good experimental model samples in the sense that they are pure, fully polymerized, flat and smooth, defect-free, and suitable for ultrahigh vacuum x-ray photoelectron spectroscopy, XPS, experiments. In parallel, we perform Hartree-Fock, HF, calculations of the binding energies, BEs, of the C1s electrons in a model molecule composed of the two constituents of the poly-epoxy sample. These C1s BEs were determined using the HF ΔSCF method, which is known to yield accurate values, especially for the shifts of the BEs, ΔBEs. We demonstrate the benefits of combining rigorous theory with careful XPS measurements in order to obtain correct assignments of the C1s XPS spectra of the polymer sample. Both the relative binding energies—by the ΔSCF method—and relative intensities—in the sudden approximation, SA, are calculated. It results in an excellent match with the experimental spectra. We are able to identify 9 different chemical environments under the C1s peak, where an exclusively experimental work would have found only 3 contributions. In addition, we observe that some contributions are localized at discrete binding energies, whereas others allow a much wider range because of the variation of their second neighbor bound polarization. Therefore, HF-ΔSCF simulations significantly increase the spectral resolution of XPS and thus offer a new avenue for the exploration of the surface of polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Utilizing Novel Field and Data Exploration Methods to Explore Hot Moments in High-Frequency Soil Nitrous Oxide Emissions Data: Opportunities and Challenges

Soil nitrous oxide (N 2 O) emissions are an important driver of climate change and are a major mechanism of labile nitrogen (N) loss from terrestrial ecosystems. Evidence increasingly suggests that locations on the landscape that experience biogeochemical fluxes disproportionate to the surrounding matrix (hot spots) and time periods that show disproportionately high fluxes relative to the background (hot moments) strongly influence landscape-scale soil N 2 O emissions. However, substantial uncertainties remain regarding how to measure and model where and when these extreme soil N 2 O fluxes occur. High-frequency datasets of soil N 2 O fluxes are newly possible due to advancements in field-ready instrumentation that uses cavity ring-down spectroscopy (CRDS). Here, we outline the opportunities and challenges that are provided by the deployment of this field-based instrumentation and the collection of high-frequency soil N 2 O flux datasets. While there are substantial challenges associated with automated CRDS systems, there are also opportunities to utilize these near-continuous data to constrain our understanding of dynamics of the terrestrial N cycle across space and time. Finally, we propose future research directions exploring the influence of hot moments of N 2 O emissions on the N cycle, particularly considering the gaps surrounding how global change forces are likely to alter N dynamics in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

ActiveSpaces: Exploring dynamic code deployment for extreme scale data processing: ActiveSpaces: Exploring dynamic code deployment for extreme scale data processing

Managing the large volumes of data produced by emerging scientific and engineering simulations running on leadership-class resources has become a critical challenge. The data have to be extracted off the computing nodes and transported to consumer nodes so that it can be processed, analyzed, visualized, archived, and so on. Several recent research efforts have addressed data-related challenges at different levels. One attractive approach is to offload expensive input/output operations to a smaller set of dedicated computing nodes known as a staging area. However, even using this approach, the data still have to be moved from the staging area to consumer nodes for processing, which continues to be a bottleneck. In this paper, we investigate an alternate approach, namely moving the data-processing code to the staging area instead of moving the data to the data-processing code. Specifically, we describe the ActiveSpaces framework, which provides (1) programming support for defining the data-processing routines to be downloaded to the staging area and (2) runtime mechanisms for transporting codes associated with these routines to the staging area, executing the routines on the nodes that are part of the staging area, and returning the results. We also present an experimental performance evaluation of ActiveSpaces using applications running on the Cray XT5 at Oak Ridge National Laboratory. Finally, we use a coupled fusion application workflow to explore the trade-offs between transporting data and transporting the code required for data processing during coupling, and we characterize sweet spots for each option.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Organizational System Resilience to Disinformation: A Viable Systems Model Exploration

This paper explores the utility of organizational system modeling frameworks to provide valuable insight into information flows within organizations and subsequently the opportunities for increasing resilience against disinformation campaigns targeting the system's ability to utilize information within its decision making. Disinformation is a growing challenge for many organizations and in recent years has created delay in decision making. Here the paper has utilized the viable systems model (VSM) to characterize organizational systems and used this approach to outline potential subsystem requirements to promote resilience of the system. The results of this paper can support the development of simulations and models considering the human elements within the system as well as support the development of quantitative measures of resilience.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗