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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Testing of RANS Turbulence Models for Stratified Flows Based on DNS Data

In most geophysical flows, turbulence occurs at the smallest scales and one of the two most important additional physical phenomena to account for is strati cation (the other being rotation). In this paper, the main objective is to investigate proposed changes to RANS turbulence models which include the effects of stratifi- cation more explicitly. These proposed changes were developed using a DNS database on strati ed and sheared homogenous turbulence developed by Shih et al. (2000) and are described more fully in Ferziger et al. (2003). The data generated by Shih, et al. (2000) (hereinafter referred to as SKFR) are used to study the parameters in the k- model as a function of the turbulent Froude number, Frk. A modified version of the standard k- model based on the local turbulent Froude number is proposed. The proposed model is applied to a stratified open channel flow, a test case that differs significantly from the flows from which the modified parameters were derived. The turbulence modeling and results are discussed in the next two sections followed by suggestions for future work.

Venayagamoorthy, S. K.↗
DOE OSTI2023

Fluorinated High-Voltage Electrolytes To Stabilize Nickel-Rich Lithium Batteries

As state-of-the-art (SOA) lithium-ion (Li-ion) batteries approach their specific energy limit (~250 Wh kg -1 ), layer-structured, nickel-rich (Ni-rich) lithium transition metal oxide-based cathode materials, e. g., LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), have attracted great interest owing to their practical high specific capacities (>200 mAhg -1 ). Coupled with their high average discharge voltages (~4 V vs Li/Li + ), Ni-rich cathode-based lithium batteries possess a great potential to achieve much higher specific energies (>350 Wh kg -1 at the cell level) than the SOA Li-ion counterparts. In addition, Ni-rich oxides are low-cost battery cathode materials due to their low cobalt contents. However, Ni-rich cathode-based lithium batteries suffer quick capacity degradations upon cycling, particularly at high upper cutoff voltages (e.g., ≥= 4.5 V vs Li/Li + ), due to crystal structure changes of the active cathode materials and parasitic side reactions at the electrolyte/electrode interfaces. In this study, a fluorinated-solvent-based, high-voltage stable electrolyte (HVE), i.e., 1 M Li bis(trifluoromethanesulfonyl)imide (LiTFSI) in fluoroethylene carbonate (FEC), bis(2,2,2-trifluoroethyl) carbonate (FDEC), and methyl (2,2,2-trifluoroethyl) carbonate (FEMC) with Li difluoro(oxalate)borate (LiDFOB) additive, was formulated and evaluated in Li/NMC811 battery cells. Further, to the best of our knowledge, this class of electrolyte has not been investigated for Ni-rich cathode-based lithium batteries. Li/NMC811 cells with HVE exhibited a superior long-term cycle performance stability, maintaining ~80% capacity after ~500 cycles at a high cutoff voltage of 4.5 V (vs Li/Li + ) than a baseline carbonate-solvent-based electrolyte (BE). The superior cycle stability of the Li/NMC811 cells is attributed to the inherently high-voltage stability of HVE, supported by the physical and electrochemical analyses. This conclusion is supported by our density functional theory (DFT) modeling where HVE shows a less tendency of deprotonation/oxidation than BE, leading to the observed cycle stability. The findings in this study are important to help tackle the technical challenges facing Ni-rich cathode-based lithium batteries to realize their high energy density potentials with a long cycle life.

25 ENERGY STORAGE↗
NASA NTRS1976

Computer simulation and evaluation of edge detection algorithms and their application to automatic path selection

The construction of an autonomous roving vehicle requires the development of complex data-acquisition and processing systems, which determine the path along which the vehicle travels. Thus, a vehicle must possess algorithms which can (1) reliably detect obstacles by processing sensor data, (2) maintain a constantly updated model of its surroundings, and (3) direct its immediate actions to further a long range plan. The first function consisted of obstacle recognition. Obstacles may be identified by the use of edge detection techniques. Therefore, the Kalman Filter was implemented as part of a large scale computer simulation of the Mars Rover. The second function consisted of modeling the environment. The obstacle must be reconstructed from its edges, and the vast amount of data must be organized in a readily retrievable form. Therefore, a Terrain Modeller was developed which assembled and maintained a rectangular grid map of the planet. The third function consisted of directing the vehicle's actions.

Longendorfer, B. A.↗
NASA NTRS2000

Computer Modeling of the Earliest Cellular Structures and Functions

In the absence of extinct or extant record of protocells (the earliest ancestors of contemporary cells). the most direct way to test our understanding of the origin of cellular life is to construct laboratory models of protocells. Such efforts are currently underway in the NASA Astrobiology Program. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs for molecules that perform proto-cellular functions. Many of these functions, such as import of nutrients, capture and storage of energy. and response to changes in the environment are carried out by proteins bound to membrane< We will discuss a series of large-scale, molecular-level computer simulations which demonstrate (a) how small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes, (b) how these peptides aggregate to form membrane-spanning structures (eg. channels), and (c) by what mechanisms such aggregates perform essential proto-cellular functions, such as proton transport of protons across cell walls, a key step in cellular bioenergetics. The simulations were performed using the molecular dynamics method, in which Newton's equations of motion for each item in the system are solved iteratively. The problems of interest required simulations on multi-nanosecond time scales, which corresponded to 10(exp 6)-10(exp 8) time steps.

Pohorille, Andrew↗
DOE OSTI2020

Time Evolution of Correlation Functions in Quantum Many-Body Systems

We give rigorous analytical results on the temporal behavior of two-point correlation functions—also known as dynamical response functions or Green’s functions—in closed many-body quantum systems. We show that in a large class of translation-invariant models the correlation functions factorize at late times $\langle$A ( t ) B$\rangle$ β → $\langle$ A$\rangle$ β $\langle$ B$\rangle$ β , thus proving that dissipation emerges out of the unitary dynamics of the system. We also show that for systems with a generic spectrum the fluctuations around this late-time value are bounded by the purity of the thermal ensemble, which generally decays exponentially with system size. For autocorrelation functions we provide an upper bound on the timescale at which they reach the factorized late time value. Remarkably, this bound is only a function of local expectation values and does not increase with system size. We give numerical examples that show that this bound is a good estimate in nonintegrable models, and argue that the timescale that appears can be understood in terms of an emergent fluctuation-dissipation theorem. Our study extends to further classes of two point functions such as the symmetrized ones and the Kubo function that appears in linear response theory, for which we give analogous results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Bayesian inference for the seismic moment tensor using regional waveforms and a data-derived distribution of velocity models

The largest source of uncertainty in any source inversion is the velocity model used to construct the transfer function employed in the forward model that relates observed ground motion to the seismic moment tensor. However, standard inverse procedures often does not quantify uncertainty in the seismic moment tensor due to error in the Green’s functions from uncertain event location and Earth structure. We attempt to incorporate this uncertainty into an estimation of the seismic moment tensor using a distribution of velocity models calculated in a prior effort based on different and complementary data sets. The posterior distribution of velocity models is then used to construct Green’s functions for use in Bayesian inference of an unknown seismic moment tensor using regional waveform data. The combined likelihood is estimated using data-specific error models and the posterior of the seismic moment tensor is estimated and can be interpreted in terms of most-probable source-type.

58 GEOSCIENCES↗
NASA NTRS1992

The multiple-function multi-input/multi-output digital controller system for the AFW wind tunnel model

A real-time multiple-function digital controller system was developed for the Active Flexible Wing (AFW) Program. The digital controller system (DCS) allowed simultaneous execution of two control laws: flutter suppression and either roll trim or a rolling maneuver load control. The DCS operated within, but independently of, a slower host operating system environment, at regulated speeds up to 200 Hz. It also coordinated the acquisition, storage, and transfer of data for near real-time controller performance evaluation and both open- and closed-loop plant estimation. It synchronized the operation of four different processing units, allowing flexibility in the number, form, functionality, and order of control laws, and variability in selection of sensors and actuators employed. Most importantly, the DCS allowed for the successful demonstration of active flutter suppression to conditions approximately 26 percent (in dynamic pressure) above the open-loop boundary in cases when the model was fixed in roll and up to 23 percent when it was free to roll. Aggressive roll maneuvers with load control were achieved above the flutter boundary.

Hoadley, Sherwood T.↗
NASA NTRS1993

Inference of cirrus cloud properties using satellite-observed visible and infrared radiances. II - Verification of theoretical cirrus radiative properties

The study presents a methodology developed to apply a parameterization of radiative transfer calculations to satellite analyses of cirrus clouds. Cloud heights and optical depths are derived from visible and IR window measurements taken during FIRE when cirrus clouds were present. Geostationary satellite retrievals are compared to lidar-derived cloud heights and retrievals from a polar-orbiting satellite taken at different angles to determine which theoretical models of scattering phase function and single-scattering albedo best represent actual cirrus clouds. Models using small scattering phase function and single-scattering albedo best represent actual cirrus clouds. It is concluded that interpretation of cirrus reflectance with water-droplet models leads to biased results. The cloud-height and optical depth biases can be minimized with the aid of the C20 or cirrostratus models.

Minnis, Patrick↗
NASA NTRS1993

Operational characterisation of requirements and early validation environment for high demanding space systems

The definition of some modern high demanding space systems requires a different approach to system definition and design from that adopted for traditional missions. System functionality is strongly coupled to the operational analysis, aimed at characterizing the dynamic interactions of the flight element with its surrounding environment and its ground control segment. Unambiguous functional, operational and performance requirements are to be defined for the system, thus improving also the successive development stages. This paper proposes a Petri Nets based methodology and two related prototype applications (to ARISTOTELES orbit control and to Hermes telemetry generation) for the operational analysis of space systems through the dynamic modeling of their functions and a related computer aided environment (ISIDE) able to make the dynamic model work, thus enabling an early validation of the system functional representation, and to provide a structured system requirements data base, which is the shared knowledge base interconnecting static and dynamic applications, fully traceable with the models and interfaceable with the external world.

Barro, E.↗
DOE OSTI2021

Electrocatalytic nitrate reduction on rhodium sulfide compared to Pt and Rh in the presence of chloride

Chloride poisoning is a serious problem for the electrocatalytic reduction of aqueous nitrate (NO 3 – ) and improved electrocatalysts are needed. Here we study the electrocatalytic activity of rhodium sulfide supported on carbon (Rh x S y /C) for the reduction of nitrate and compare it against Pt/C and Rh/C in the presence of chloride. Between 0.05–0.15 V vs. RHE, Rh x S y /C has a steady-state nitrate reduction current density in 1 M H 2 SO 4 + 1 M NaNO 3 that is 1.6–5.6 times greater than Rh/C (the most active metal electrocatalyst) and 10–24 times greater than Pt/C. Current densities are decreased by 37% for Rh x S y /C, 62% for Rh/C, and 40% for Pt/C at 0.1 V vs. RHE in the presence of 1 mM chloride. The decrease in nitrate reduction activity for Pt, Rh, and Rh x S y is due to the competitive adsorption of chloride and nitrate on the surface. Density functional theory (DFT) modeling predicts that chloride poisoning will persistently inhibit nitrate reduction on metals due to linear adsorbate scaling relations between nitrate and chloride. DFT calculations and microkinetic modeling of our experimental measurements predict that nitrate converts to nitrite via an H-assisted dissociation mechanism on Pt and direct nitrate dissociation on Rh and Rh x S y . Pristine Rh x S y (i.e., Rh 3 S 4 , Rh 2 S 3 , and Rh 17 S 15 ) terraces are predicted to be inactive toward nitrate reduction. In contrast, sulfur vacancies in Rh 3 S 4 terraces are predicted to be active for nitrate reduction, but also bind chloride strongly. Furthermore, sulfur-defected Rh 3 S 4 rationalize the experimentally observed high activity but moderate chloride poison-resistance of Rh x S y /C for nitrate reduction.

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

High Throughput Computational Framework of Materials Properties for Extreme Environments

This project aims to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach is to develop and integrate high throughput first-principles calculations in combination with machine learning (ML) methods, perform high throughput CALPHAD (calculations of phase diagrams) modeling, and carry out finite element method (FEM) simulations. Relevant to high temperature service in fossil power system, nickel-based superalloys such as Inconel 740 and Haynes 282 as well as the associated (Ni-Cr-Co)-Al-C-Fe-Mn-Mo-Nb-Si-Ti system, were investigated. The present framework was built on the concept of phase-based property data, in which properties of individual phases are modeled as a function of internal and external independent variables. This project established an open-source infrastructure with the following capabilities: (1) High throughput implementation of first-principles calculations at finite temperatures and variable compositions using both accurate phonon calculations and the efficient Debye model for thermodynamic properties, elastic constants, diffusion coefficients, vacancy formation, stacking and twin faults, and dislocation mobility; i.e., using the developed code DFTTK; (2) Machine learning capabilities to predict the above properties so that the number of first-principles calculations can be significantly reduced; e.g., using the developed code SIPFENN; (3) High throughput CALPHAD modeling of the above properties as a function of temperature and composition using our unique capability based on ESPEI and PyCalphad; (4) New capabilities to predict the stress-strain behavior of individual phases; and (5) New models for tensile strength prediction in common FEM software with the crystal plasticity finite element simulations (CPFEM).

, Ni-based superalloys↗
DOE OSTI2020

Microscopic entropy of rotating electrically charged AdS 4 black holes from field theory localization

We employ supersymmetric localization to determine the exact partition function of 3d N = 2 gauge theories on a background given by a round S 2 fibered over a circle and certain complexified background fields. The Coulomb branch localization locus includes monopole configurations, and the partition function reduces to a matrix model. We consider the partition function of the ABJM theory on this background as an explicit case. We verify that the large-N limit of the ABJM theory partition function produces, in the Cardy limit, the entropy function of the dual rotating, electrically charged asymptotically AdS 4 supersymmetric black holes and thus provides a microscopic explanation for the Bekenstein-Hawking entropy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Exploring dielectric properties in atomistic models of amorphous boron nitride

Abstract We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about 100 atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about 10.000 atoms) embedding varying concentrations of sp 1 , sp 2 and sp 3 bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond.

Materials Science↗
DOE OSTI2023

Forecasting constraints on the mean free path of ionizing photons at z ≥ 5.4 from the Lyman-α forest flux autocorrelation function

ABSTRACT Fluctuations in Lyman-α (Ly α) forest transmission towards high-z quasars are partially sourced from spatial fluctuations in the ultraviolet background, the level of which are set by the mean free path of ionizing photons (λmfp). The autocorrelation function of Ly α forest flux characterizes the strength and scale of transmission fluctuations and, as we show, is thus sensitive to λmfp. Recent measurements at z ∼ 6 suggest a rapid evolution of λmfp at z > 5.0 which would leave a signature in the evolution of the autocorrelation function. For this forecast, we model mock Ly α forest data with properties similar to the XQR-30 extended data set at 5.4 ≤ z ≤ 6.0. At each z, we investigate 100 mock data sets and an ideal case where mock data matches model values of the autocorrelation function. For ideal data with λmfp = 9.0 cMpc at z = 6.0, we recover $\lambda _{\text{mfp}}=12^{+6}_{-3}$ cMpc. This precision is comparable to direct measurements of λmfp from the stacking of quasar spectra beyond the Lyman limit. Hypothetical high-resolution data leads to a $\sim 40~{{\ \rm per\ cent}}$ reduction in the error bars over all z. The distribution of mock values of the autocorrelation function in this work is highly non-Gaussian for high-z, which should caution work with other statistics of the high-z Ly α forest against making this assumption. We use a rigorous statistical method to pass an inference test, however future work on non-Gaussian methods will enable higher precision measurements.

Astronomy & Astrophysics↗
NASA NTRS1979

The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function

The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

Mcclelland, J.↗
NASA NTRS1980

Model error estimation for large space systems

In-flight estimation of large structure model errors may have to be carried out in order to detect inevitable deficiencies in large structure controller/estimator models. These error estimates can most efficiently be obtained by the minimization of a quadratic functional of the model errors and on the subsequent analysis of the resulting optimal model error estimates. An integral operator approach to estimation leads to a geometrical interpretation of the model error estimation process. One of the significant insights gained with this interpretation is that the actual but unknown model errors can be decomposed as the sum of two distinct components that are orthogonal in some sense. One of these components is a so-called minimal error vector that retains many of the significant dynamics of the actual errors. The basic ideas in the model error estimation approach are first set forth with a two-dimensional analogy that has most of the essential features of the general estimation problem. The generalized results are then established and their application to a reference large structure model illustrated.

Rodriguez, G.↗