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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 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Manganese Removal

In the earlier study, a dynamic model for the BOF process based on the multizone reaction kinetics has been developed. In the preceding part, the mechanism of manganese transfer in three reactive zones of the converter has been analyzed. The study predicts that temperature at the slag–metal reaction interface plays a major role in the Mn reaction kinetics. Further, mathematical treatments to simulate the transient rate parameters associated with each reaction interface have been developed. The model calculations of Mn removal rate obtained from different zones of the converter predicts that the first stage of the blow is dominated by the oxidation of Mn at the jet impact zone, albeit some additional Mn refining has been observed as a result of the oxidation of metal droplets in emulsion phase. The simulation result shows that the reversion of Mn from slag to metal primarily takes place at the metal droplet in the emulsion due to an increase in slag–metal interface temperature during the middle stage of blowing. In the final stage of the blow, the competition between simultaneous reactions in jet impact and emulsion zone controls the direction of mass flow of manganese. Further, the model prediction shows that the Mn refining in the emulsion is a strong function of droplet diameter and the residence time. Smaller sized droplets approach equilibrium quickly and thus contribute to a significant Mn conversion between slag and metal compared to the larger sized ones. The overall model prediction for Mn in the hot metal has been found to be in good agreement with two data sets obtained from different size converters reported in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

Precomputing Process Noise Covariance for Onboard Sequential Filters

Process noise is often used in estimation filters to account for unmodeled and mismodeled accelerations in the dynamics. The process noise covariance acts to inflate the state covariance over propagation intervals, increasing the uncertainty in the state. In scenarios where the acceleration errors change significantly over time, the standard process noise covariance approach can fail to provide effective representation of the state and its uncertainty. Consider covariance analysis techniques provide a method to precompute a process noise covariance profile along a reference trajectory using known model parameter uncertainties. The process noise covariance profile allows significantly improved state estimation and uncertainty representation over the traditional formulation. As a result, estimation performance on par with the consider filter is achieved for trajectories near the reference trajectory without the additional computational cost of the consider filter. The new formulation also has the potential to significantly reduce the trial-and-error tuning currently required of navigation analysts. A linear estimation problem as described in several previous consider covariance analysis studies is used to demonstrate the effectiveness of the precomputed process noise covariance, as well as a nonlinear descent scenario at the asteroid Bennu with optical navigation.

onboard↗
NASA NTRS1981

Application of computer generated color graphic techniques to the processing and display of three dimensional fluid dynamic data

Color coding techniques used in the processing of remote sensing imagery were adapted and applied to the fluid dynamics problems associated with turbofan mixer nozzles. The computer generated color graphics were found to be useful in reconstructing the measured flow field from low resolution experimental data to give more physical meaning to this information and in scanning and interpreting the large volume of computer generated data from the three dimensional viscous computer code used in the analysis.

Anderson, B. H.↗
DOE OSTI2016

Kinetic phase evolution of spinel cobalt oxide during lithiation

Spinel cobalt oxide has been proposed to undergo a multiple-step reaction during the electrochemical lithiation process. Understanding the kinetics of the lithiation process in this compound is crucial to optimize its performance and cyclability. In this work, we have utilized a low-angle annular dark-field scanning transmission electron microscopy method to visualize the dynamic reaction process in real time and study the reaction kinetics at different rates. We show that the particles undergo a two-step reaction at the single-particle level, which includes an initial intercalation reaction followed by a conversion reaction. At low rates, the conversion reaction starts after the intercalation reaction has fully finished, consistent with the prediction of density functional theoretical calculations. At high rates, the intercalation reaction is overwhelmed by the subsequently nucleated conversion reaction, and the reaction speeds of both the intercalation and conversion reactions are increased. Phase-field simulations show the crucial role of surface diffusion rates of lithium ions in controlling this process. Furthermore, this work provides microscopic insights into the reaction dynamics in non-equilibrium conditions and highlights the effect of lithium diffusion rates on the overall reaction homogeneity as well as the performance.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1998

Tropospheric- Stratospheric Measurement Studies Summary

The two high altitude aircraft, ER-2 NASA #706 and 709 and the DC-8 NASA #717 are in active use in several programs of upper atmospheric research to study polar ozone changes, stratospheric-tropospheric exchange processes and atmospheric effects of aviation aircraft. The ER-2 has participated in seven major missions which mainly concentrated on vortex dynamics and the large losses of Ozone in the Polar regions (Ozone hole) observed in the spring. One mission verified the complex dynamical chemical and physical processes that occur during sunrise and sunset. Stratospheric Tracers of Atmospheric Transport (STRAT) obtained background measurements using the full ER-2 suite of instruments. Photochemistry of Ozone Loss in the Arctic Region in Summer (POLARIS) in 1997 assisted in understanding the mid-latitude and Arctic Ozone losses during the Northern Summer. The DC-8 with the Meteorological Measurement System (MMS) has participated in the Subsonic Aircraft: Cloud and Contrail Effects Special Study (SUCCESS), in 1996 and the Subsonic assessment Ozone and Nitrogen oxide experiment (SONEX) in 1997 missions. The MMS with its sophisticated software accurately measures ground speed and attitude, in-situ static and dynamic pressure total temperature, which are used to calculate the three dimensional wind fields, static pressure, temperature and turbulence values to meteorological accuracy. The meteorological data is not only of interest for its own sake in atmospheric dynamical processes such as mountain waves and flux measurements; but is also required by other ER-2 experiments that simultaneously measure water vapor, O3, aerosols, NO, HCl, CH4, N2O, ClO, BrO, CO2, NOy, HOx and temperature gradients. MMS products are extensively used to assist in the interpretation of their results in understanding the importance of convective effects relative to in-situ chemical changes, as may be noted by examining the list of references attached. The MMS consists of three subsystems: (a) aircraft instrumentation, inertial navigation system (INS), static and dynamic pressure taps, (b) additional dedicated instrumentation measuring angle of attack, yaw, total temperature, and a GPS which on the DC-8 measures position, velocity and attitude (c) an on board data, storage and computing acquisition system. This instrumentation and the associated software requires both an on-going laboratory ground calibration procedure for the total air temperature, static and total pressure inputs, verification of the INS dynamic response and also extensive air measurements and intercomparisons which ultimately verify and calibrate the complete system and its software. More than the usual accuracy is required because of the near cancellation occurring in the difference between the ground speed and true airspeed vectors used to give the wind vector. In the past year we have redesigned, recalibrated and used the MMS system on the NASA DC-8 that was previously used in the SUCCESS mission for the SONEX mission. Two papers were co-authored based on SUCCESS flights. Several reports and handouts were written for SONEX. Calibrations of the DC-8 pressure transducer temperature measuring thermistors was completed and an extensive analysis spanning several years of data files of the DC-8 Rosemount pressure transducer calibrations was done.

Browen, Stuart W.↗
DOE OSTI2020

On the advantages of exploiting memory in Markov state models for biomolecular dynamics

Biomolecular dynamics play an important role in numerous biological processes. Markov State Models (MSMs) provide a powerful approach to study these dynamic processes by predicting long time scale dynamics based on many short molecular dynamics (MD) simulations. In an MSM, protein dynamics are modeled as a kinetic process consisting of a series of Markovian transitions between different conformational states at discrete time intervals (called “lag time”). To achieve this, a master equation must be constructed with a sufficiently long lag time to allow interstate transitions to become truly Markovian. This imposes a major challenge for MSM studies of proteins since the lag time is bound by the length of relatively short MD simulations available to estimate the frequency of transitions. Here, we show how one can employ the generalized master equation formalism to obtain an exact description of protein conformational dynamics both at short and long time scales without the time resolution restrictions imposed by the MSM lag time. Using a simple kinetic model, alanine dipeptide, and WW domain, we demonstrate that it is possible to construct these quasi-Markov State Models (qMSMs) using MD simulations that are 5–10 times shorter than those required by MSMs. These qMSMs only contain a handful of metastable states and, thus, can greatly facilitate the interpretation of mechanisms associated with protein dynamics. A qMSM opens the door to the study of conformational changes of complex biomolecules where a Markovian model with a few states is often difficult to construct due to the limited length of available MD simulations.

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

Malware forensics on mobile devices for DOE-EM applications - 15708

Malware attacks are deployed in order to achieve one of the following goals: To disrupt system functionality; To gather sensitive information; To gain access to private data. The top areas that become primary targets for malware to attack are: Availability, Integrity, Confidentiality. Malware forensics is a particular field where the execution and methods of a malware are studied. Malware activity has increased on unprotected mobile devices. Establishing an accurate and ethical approach is critical when assessing security issues. Knowing the method of execution leads to fewer security risks and prevention of future attacks. Our intentions are not to create a new wave of malware attacks, but to study them and point to possible vulnerabilities that can occur. To create a work-flow for desktop computers, the following benchmarks are used: Using an isolated environment, tracing the host processes, using dynamic analysis to isolate the malware and destroy it. The isolated environment will prevent any malignant code from activating and risking the rest of the computers in the vicinity and/or network. Tracing the host processes, will allow us to read the host and user processes, giving us valuable information on the activities of the device. Using dynamic analysis will allow us to manipulate the malware in a number of ways, such as using a debugger to try and change it. We used a virus and a Trojan to infiltrate a desktop computer for the following reasons: A - The virus will inject itself to force data to connect using a port. B - The Trojan will unlock and grant access to an unauthorized port. With the desktop work-flow in place as a systematic approach for mobile applications, we will investigate how to apply the same methods to the mobile devices. We are currently looking into different ways to develop 'friendly' malware to launch on the Android. We will then try to use malignant Windows malware to infect an Android, and using the work-flow try to come to the same conclusion as with the Android and Desktop, separately.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic Monkey Bar Mechanism of Superionic Li‐ion Transport in LiTaCl 6

Abstract The LiTaCl 6 solid electrolyte has the lowest activation energy of ionic conduction at ambient conditions (0.165 eV), with a record high ionic conductivity for a ternary compound (11 mS cm −1 ). However, the mechanism has been unclear. We train machine‐learning force fields (MLFF) on ab initio molecular dynamics (AIMD) data on‐the‐fly and perform MLFF MD simulations of AIMD quality up to the nanosecond scale at the experimental temperatures, which allows us to predict accurate activation energy for Li‐ion diffusion (at 0.164 eV). Detailed analyses of trajectories and vibrational density of states show that the large‐amplitude vibrations of Cl − ions in TaCl 6 − enable the fast Li‐ion transport by allowing dynamic breaking and reforming of Li−Cl bonds across the space in between the TaCl 6 − octahedra. We term this process the dynamic‐monkey‐bar mechanism of superionic Li + transport which could aid the development of new solid electrolytes for all‐solid‐state lithium batteries.

Lei, Ming↗
DOE OSTI2023

$\text{GPLaSDI}$: Gaussian Process-based interpretable Latent Space Dynamics Identification through deep autoencoder

Numerically solving partial differential equations (PDEs) can be challenging and computationally expensive. This has led to the development of reduced-order models (ROMs) that are accurate but faster than full order models (FOMs). Recently, machine learning advances have enabled the creation of non-linear projection methods, such as Latent Space Dynamics Identification (LaSDI). LaSDI maps full-order PDE solutions to a latent space using autoencoders and learns the system of ODEs governing the latent space dynamics. By interpolating and solving the ODE system in the reduced latent space, fast and accurate ROM predictions can be made by feeding the predicted latent space dynamics into the decoder. In this paper, we introduce GPLaSDI, a novel LaSDI-based framework that relies on Gaussian process (GP) for latent space ODE interpolations. Using GPs offers two significant advantages. First, it enables the quantification of uncertainty over the ROM predictions. Second, leveraging this prediction uncertainty allows for efficient adaptive training through a greedy selection of additional training data points. This approach does not require prior knowledge of the underlying PDEs. Consequently, GPLaSDI is inherently non-intrusive and can be applied to problems without a known PDE or its residual. Here we demonstrate the effectiveness of our approach on the Burgers equation, Vlasov equation for plasma physics, and a rising thermal bubble problem. Our proposed method achieves between 200 and 100,000 times speed-up, with up to 7% relative error.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2000

SmaggIce User Guide

SmaggIce (Surface Modeling And Grid Generation for Iced Airfoils) is one of NASNs aircraft icing research codes developed at the Glenn Research Center. It is a software toolkit used in the process of aerodynamic performance prediction of iced airfoils. It includes tools which complement the 2D grid-based Computational Fluid Dynamics (CFD) process: geometry probing; surface preparation for gridding: smoothing and re-discretization of geometry. Future releases will also include support for all aspects of gridding: domain decomposition; perimeter discretization; grid generation and modification.

Baez, Marivell↗
NASA NTRS2008

The Stellar Imager (SI) Project: A Deep Space UV/Optical Interferometer (UVOI) to Observe the Universe at 0.1 Milli-Arcsec Angular Resolution

The Stellar Imager (SI) is a space-based, UV/ Optical Interferometer (UVOI) designed to enable 0.1 milliarcsecond (mas) spectral imaging of stellar surfaces and of the Universe in general. It will also probe via asteroseismology flows and structures in stellar interiors. SI's science focuses on the role of magnetism in the Universe and will revolutionize our understanding, of the formation of planetary systems, of the habitability and climatology of distant planets, and of many magneto-hydrodynamically controlled processes, such as accretion, in the Universe. The ultra-sharp images of SI will revolutionize our view of many dynamic astrophysical processes by transforming point sources into extended sources, and snapshots into evolving views. SI is a "Flagship and Landmark Discovery Mission" in the 2005 Heliophysics Roadmap and a potential implementation of the UVOI in the 2006 Science Program for NASA's Astronomy and Physics Division. We present here the science goals of the SI Mission, a mission architecture that could meet those goals, and the technology development needed to enable this missin. Additional information on SI can be found at: http://hires.gsfc.nasa.gov/si/.

Carpenter, Kenneth G.↗
DOE OSTI2023

High-speed mapping of surface charge dynamics using sparse scanning Kelvin probe force microscopy

Unraveling local dynamic charge processes is vital for progress in diverse fields, from microelectronics to energy storage. This relies on the ability to map charge carrier motion across multiple length- and timescales and understanding how these processes interact with the inherent material heterogeneities. Towards addressing this challenge, we introduce high-speed sparse scanning Kelvin probe force microscopy, which combines sparse scanning and image reconstruction. This approach is shown to enable sub-second imaging (>3 frames per second) of nanoscale charge dynamics, representing several orders of magnitude improvement over traditional Kelvin probe force microscopy imaging rates. Bridging this improved spatiotemporal resolution with macroscale device measurements, we successfully visualize electrochemically mediated diffusion of mobile surface ions on a LaAlO 3 /SrTiO 3 planar device. Such processes are known to impact band-alignment and charge-transfer dynamics at these heterointerfaces. Furthermore, we monitor the diffusion of oxygen vacancies at the single grain level in polycrystalline TiO 2 . Through temperature-dependent measurements, we identify a charge diffusion activation energy of 0.18 eV, in good agreement with previously reported values and confirmed by DFT calculations. Together, these findings highlight the effectiveness and versatility of our method in understanding ionic charge carrier motion in microelectronics or nanoscale material systems.

25 ENERGY STORAGE↗
DOE OSTI2023

Using defects as a ‘fossil record’ to help interpret complex processes during additive manufacturing: as applied to raster-scanned electron beam powder bed additively manufactured Ti–6Al–4V

Abstract Defects in parts produced by additive manufacturing, instead of simply being perceived as deleterious, can act as important sources of information associated with the complex physical processes that occur during materials deposition and subsequent thermal cycles. Indeed, they act as materials-state ‘fossil’ records of the dynamic AM process. The approach of using defects as epoch-like records of prior history has been developed while studying additively manufactured Ti–6Al–4V and has given new insights into processes that may otherwise remain either obscured or unquantified. Analogous to ‘epochs,’ the evolution of these defects often is characterized by physics that span across a temporal length scale. To demonstrate this approach, a broad range of analyses including optical and electron microscopy, X-ray computed tomography, energy-dispersive spectroscopy, and electron backscatter diffraction have been used to characterize a raster-scanned electron beam Ti–6Al–4V sample. These analysis techniques provide key characteristics of defects such as their morphology, location within the part, complex compositional fields interacting with the defects, and structures on the free surfaces of defects. Observed defects have been classified as banding, spherical porosity, and lack of fusion. Banding is directly related to preferential evaporation of Al, which has an influence on mechanical properties. Lack-of-fusion defects can be used to understand columnar grain growth, fluid flow of melt pools, humping, and spattering events. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2016

Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of X-ray science. In particular, our Collaborative Research Team (CRT) focused on understanding and modeling of elastic and inelastic resonant X-ray scattering processes. We worked to unify the three different computational approaches currently used for modeling X-ray scattering—density functional theory, dynamical mean-field theory, and small-cluster exact diagonalization—to achieve a more realistic material-specific picture of the interaction between X-rays and complex matter. To achieve a convergence in the interpretation and to maximize complementary aspects of different theoretical methods, we concentrated on the cuprates, where most experiments have been performed. Our team included both US and international researchers, and it fostered new collaborations between researchers currently working with different approaches. In addition, we developed close relationships with experimental groups working in the area at various synchrotron facilities in the US. Our CRT thus helped toward enabling the US to assume a leadership role in the theoretical development of the field, and to create a global network and community of scholars dedicated to X-ray scattering research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗