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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

NASA's Black Marble Nighttime Lights Product Suite

NASA's Black Marble nighttime lights product suite (VNP46) is available at 500 meters resolution since January 2012 with data from the Visible Infrared Imaging Radiometer Suite (VIIRS) Day/Night Band (DNB) onboard the Suomi National Polar-orbiting Platform (SNPP). The retrieval algorithm, developed and implemented for routine global processing at NASA's Land Science Investigator-led Processing System (SIPS), utilizes all high-quality, cloud-free, atmospheric-, terrain-, vegetation-, snow-, lunar-, and stray light-corrected radiances to estimate daily nighttime lights (NTL) and other intrinsic surface optical properties. Key algorithm enhancements include: (1) lunar irradiance modeling to resolve non-linear changes in phase and libration; (2) vector radiative transfer and lunar bidirectional surface anisotropic reflectance modeling to correct for atmospheric and BRDF (Bidirectional Reflectance Distribution Function) effects; (3) geometric-optical and canopy radiative transfer modeling to account for seasonal variations in NTL; and (4) temporal gap-filling to reduce persistent data gaps. Extensive benchmark tests at representative spatial and temporal scales were conducted on the VNP46 time series record to characterize the uncertainties stemming from upstream data sources. Initial validation results are presented together with example case studies illustrating the scientific utility of the products. This includes an evaluation of temporal patterns of NTL dynamics associated with urbanization, socioeconomic variability, cultural characteristics, and displaced populations affected by conflict. Current and planned activities under the Group on Earth Observations (GEO) Human Planet Initiative are aimed at evaluating the products at different geographic locations and time periods representing the full range of retrieval conditions.

Suomi-NPP↗
DOE OSTI2018

Plasma Science and Innovation Center (PSI-Center) at Washington, Wisconsin, and Utah State, ARRA Supplement

The objective of the Plasma Science and Innovation Center (PSI-Center) is to develop and deploy computational models that simulate conditions in smaller, concept-exploration plasma experiments. The PSIC group at the University of Wisconsin-Madison, led by Prof. Carl Sovinec, uses and enhances the Non-Ideal Magnetohydrodynamics with Rotation, Open Discussion (NIMROD) code, to simulate macroscopic plasma dynamics in a number of magnetic confinement configurations. These numerical simulations provide information on how magnetic fields and plasma flows evolve over all three spatial dimensions, which supplements the limited access of diagnostics in plasma experiments. The information gained from simulation helps explain how plasma evolves. It is also used to engineer more effective plasma confinement systems, reducing the need for building many experiments to cover the physical parameter space. The ultimate benefit is a more cost-effective approach to the development of fusion energy for peaceful power production. The supplemental funds provided by the American Recovery and Reinvestment Act of 2009 were used to purchase computer components that were assembled into a 48-core system with 256 Gb of shared memory. The system was engineered and constructed by the group's system administrator at the time, Anthony Hammond. It was successfully used by then graduate student, Dr. John O'Bryan, for computing magnetic relaxation dynamics that occur during experimental tests of non-inductive startup in the Pegasus Toroidal Experiment (pegasus.ep.wisc.edu). Dr. O'Bryan's simulations provided the first detailed explanation of how the driven helical filament of electrical current evolves into a toroidal tokamak-like plasma configuration.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

M379A Mutant Tyrosine Phenol–lyase from Citrobacter freundii Has Altered Conformational Dynamics

The M379A mutant of Citrobacter freundii tyrosine phenol-lyase (TPL) has been prepared. M379A TPL is a robust catalyst to prepare a number of tyrosines substituted at the 3-position with bulky groups that cannot be made with wild type TPL. The three dimensional structures of M379A TPL complexed with L-methionine and 3-bromo-DL-phenylalanine have been determined by X-ray crystallography. Methionine is bound as a quinonoid complex in a closed active site in 3 of 4 chains of homotetrameric M379A TPL. M379A TPL reacts with L-methionine about 8-fold slower than wild type TPL. The temperature dependence shows that the slower reaction is due to less positive activation entropy. The structure of the M379A TPL complex of 3-bromo-DL-phenylalanine has a quinonoid complex in two subunits, with an open active site conformation. The effects of the M379A mutation on TPL suggest that the mutant enzyme has altered the conformational dynamics of the active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Emission, absorption and group delay of microwaves in the atmosphere in relation to water vapour content over the Indian subcontinent

The advent of satellite communication for global coverage has apparently indicated a renewed interest in the studies of radio wave propagation through the atmosphere, in the VHF, UHF and microwave bands. The extensive measurements of atmosphere constituents, dynamics and radio meterological parameters during the Middle Atmosphere Program (MAP) have opened up further the possibilities of studying tropospheric radio wave propagation parameters, relevant to Earth/space link design. The three basic parameters of significance to radio propagation are thermal emission, absorption and group delay of the atmosphere, all of which are controlled largely by the water vapor content in the atmosphere, particular at microwave bands. As good emitters are also good absorbers, the atmospheric emission as well as the absorption attains a maximum at the frequency of 22.235 GHz, which is the peak of the water vapor line. The group delay is practically independent of frequency in the VHF, UHF and microwave bands. However, all three parameters exhibit a similar seasonal dependence originating presumably from the seasonal dependence of the water vapor content. Some of the interesting results obtained from analyses of radiosonde data over the Indian subcontinent collected by the India Meteorological Department is presented.

Sen, A. K.↗
NASA NTRSDate not supplied

The Doppler Wind and Temperature Sounder (DWTS) Flight Evaluation and Experiments (TES-16,17)

The Doppler Wind and Temperature Sounder instrument (DWTS) developed by Global Atmospheric Technologies and Sciences (GATS) is a simple yet powerful tool with the potential to become a new window through which the study of upper atmosphere dynamics can occur. Based around a defense-grade infrared camera peering through a static gas cell used as a scanning spectral filter, a DWTS instrument can infer wind velocities and kinetic temperatures throughout the stratosphere and lower thermosphere. The DWTS achieves this scanning by measuring the induced Doppler shift and Doppler broadening of emissions as they pass through the DWTS field of view (Gordley, Marshall, 2011). The DWTS holds promise in improving accuracy in weather determination among other terrestrial benefits, and the core technology can be easily adapted to study the dynamics of other planetary atmospheres. In partnership with GATS, NOAA, and other collaborators, NASA Ames and the Nano-Orbital Workshop (NOW) group have been working to evaluate the DWTS instrument on orbit and optimize it as a flexible payload for nanosatellites. The first mission selected for DWTS technical evaluation is preparing for flight in early 2024, which will be followed by a more capable science mission in 2025, with both missions being part of the TES-n/NOW heritage flight series. The first rapid technology demonstration flight, TES-16/DWTS-A, will demonstrate a single DWTS instrument in an approximately 2U payload volume. With an estimated power consumption of 50 watts, the instrument will maintain the imaging sensor plane at 80K during instrument performance evaluation periods using an integrated Stirling cryocooler. Data from DWTS will be captured and processed via a NOW-designed custom data interface unit before being transmitted via S-band radio back to select ground stations, with instrument command and control maintained via L-band global-coverage radio. The subsequent TES-17/DWTS-B mission will be a dedicated science mission tasked with validating the instrument’s full altitude coverage capabilities, currently estimated from 20 to 200 km during both day and night. This new atmospheric observational capability will come from a single small satellite equipped with three DWTS imagers, each hosting a different gas cell chemistry, to form a complete instrument. The intention of this flight series, and one of NASA’s interests in this instrument, is not only to advance Earth atmospheric dynamics, but to advance a Martian atmospheric study instrument as well (Colaprete, Gordley, et al) which, if successful, would greatly further understanding of Martian atmospheric dynamics. This document describes the flight series in detail, including challenges facing the TES-16 flight tests and the projected challenges and application of Mars study. Additional detail regarding the possible applications of a Cognitive Communication technique in current flight development by NOW collaborators at the NASA Glenn Research Center is also discussed, including the implications of using an automated User Initiated Service (UIS) protocol to maximize the data collected per orbit.

DWTS Nano-satellite TES-n↗
DOE OSTI2014

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

We present an efficient and highly accurate GP-GPU implementation of our community code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS (Reax/C) is used by a large number of research groups worldwide for simulating diverse systems ranging from biomembranes to explosives (RDX) at atomistic level of detail. The sub-femtosecond time-steps associated with ReaxFF strongly motivate significant improvements to per-timestep simulation time through effective use of GPUs. This paper presents, in detail, the design and implementation of PuReMD-GPU, which enables ReaxFF simulations on GPUs, as well as various performance optimization techniques we developed to obtain high performance on state-of-the-art hardware. Comprehensive experiments on model systems (bulk water and amorphous silica) are presented to quantify the performance improvements achieved by PuReMD-GPU and to verify its accuracy. In particular, our experiments show up to 16× improvement in runtime compared to our highly optimized CPU-only single-core ReaxFF implementation. PuReMD-GPU is a unique production code, and is currently available on request from the authors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

Dynamics of severe storms through the study of thermospheric-tropospheric coupling

Atmospheric acoustic-gravity waves associated with severe local thunderstorms, tornadoes, and hurricanes can be studied through the coupling between the thermosphere and the troposphere. Reverse group ray tracing computations of acoustic-gravity waves, observed by an ionospheric Doppler sounder array, show that the wave sources are in the neighborhood of storm systems and the waves are excited prior to the storms. It is suggested that the overshooting and ensuing collapse of convective turrets may be responsible for generating the acoustic-gravity waves observed. The results of this study also show that the study of wave-wave resonant interactions may be a potential tool for investigating the dynamical behavior of severe storm systems using ionospheric observations of atmospheric acoustic-gravity waves associated with severe storms.

Hung, R. J.↗
DOE OSTI2021

Improving the Accuracy of Clustering Electric Utility Net Load Data using Dynamic Time Warping

Identifying patterns in electric utility net load data in a time-series format is very useful in preparing the operation for next day. Machine learning algorithms have been used in other domains and those concepts are applied in this paper on real-world net load measurement data. Clustering is the practice of grouping data with similar characteristics as determined by the distance measure. The K-means clustering algorithm is utilized here with actual electric utility data. The paper uses the standard distance measure, Euclidean distance (ED), and compares its performance against the dynamic time warping (DTW) measure. An actual case study with real data is presented, and DTW distance measure-based method observed to result better accuracy compared to the ED based method for substation net load measurements predominantly with residential customers.

clustering↗
DOE OSTI2017

Accelerator Physics at NSLS-II Research Accomplishments in 2016-2017

The main duty of the Accelerator Physics group at NSLS-II is to support user operations. At the same time, the accelerator physicists carry out a number of studies of topical accelerator physics problems. These studies cover a wide range of accelerator physics including advanced techniques of magnet lattice correction and optimization, nonlinear beam dynamics, collective effects and impedances, low-emittance upgrade options for NSLS-II, and new approaches to lattice design for circular accelerators. A review of recent accomplishments of the NSLS-II Accelerator Physics group is presented in this report.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Braids as a representation space of SU(5)

The standard model of particle physics provides very accurate predictions of phenomena occurring at the sub-atomic level, but the reason for the choice of symmetry group and the large number of particles considered elementary is still unknown. Along the lines of previous preon models positing a substructure to explain these aspects, Bilson-Thompson showed how the first family of elementary particles is realized as the crossings of braids made of three strands, with charges resulting from twists of those strands with certain conditions; in this topological model, there are only two distinct neutrino states. Modeling the particles as braids implies these braids must be the representation space of a Lie algebra, giving the symmetries of the standard model. In this paper, this representation is made explicit, obtaining the raising operators associated with the Lie algebra of SU(5), one of the earliest grand unified theories. Because the braids form a group, the action of these operators are braids themselves, leading to their identification as gauge bosons. Possible choices for the other two families are also given. Although this realization of particles as braids is lacking a dynamical framework, it is very suggestive, especially when considered as a natural method of adding matter to loop quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Stapled Peptides with $γ$-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction

“Stapled” peptides are typically designed to replace two non-interacting residues with a constraining, olefinic staple. To mimic interacting leucine and isoleucine residues, in this work we have created new amino acids that incorporate a methyl group in the γ-position of the stapling amino acid S5. We have incorporated them into a sequence derived from steroid receptor coactivator 2, which interacts with estrogen receptor α. The best peptide (IC 50 =89 nm) replaces isoleucine 689 with an S-γ-methyl stapled amino acid, and has significantly higher affinity than unsubstituted peptides (390 and 760 nm). Through X- ray crystallography and molecular dynamics studies, we show that the conformation taken up by the S-γ-methyl peptide minimizes the syn-pentane interactions between the α- and γ-methyl groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structure and Dynamics of Domains in Ferroelectric Nanostructures – Phase-Field Modeling (Final Technical Report)

Domain pattern formation is one of the most common phenomena in nature and is a topic of immense interest in many fields ranging from materials science and physics to chemistry and biology. This DOE sponsored research project explored the basic science concerning the thermodynamic stability of mesoscale polarization domain patterns and their temporal evolution mechanisms during formation and subsequent switching in ferroelectric nanostructures and heterostructures. The project employed the computational phase-field method in combination of microelasticity and electrostatic theories. The research was carried out in close collaboration with a number of experimental groups who used High Resolution Transmission Electron Microscopy (HRTEM), in situ TEM with Scanning Probe Microscopy (SPM), or Piezoresponse Force Microscopy (PFM) to characterize the domain structures and dynamics of ferroelectric thin films and heterostructures and who grow high-quality ferroelectric and multiferroic thin films using advanced growth techniques such as Molecular Beam Epitaxy (MBE), Pulsed Laser Deposition (PLLD), and sputtering. The research efforts of the project help establish the phase-field method as the most powerful method for understanding and predicting domain structures in ferroelectric thin films and nanostructures. The findings of the project led to the basic understanding of stability and switching mechanisms of ferroelectric domains under different mechanical boundary conditions and under either homogeneous capacitor configurations or local fields using metallic probes as electrodes and the emergence of charged domain walls during domain switching. The project predicted the spatial length scales, temperature ranges, and electromechanical conditions for different polar states in heterostructures and guided the discovery of both transient and stable novel polarization states containing vortex lattices in oxide superlattices. The project resulted in 134 journal publications and 6 PhD theses with all the PhD graduates currently working in either academia or industry within the United States. The basic understanding on the stability of mesoscale polar states and pattern evolution achieved by the project improved our ability to control and engineer properties of ferroelectric thin films and heterostructures for potential applications in nanoscale electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ion-Electron Coupling-Driven Redox Behavior in Metal–Organic Frameworks

Redox-active metal–organic frameworks (MOFs) have long been proposed as electronic transport platforms, yet the microscopic origin of their conductivity remains debated. A theoretical demonstration reveals charge transport in a Zn(pyrazole–naphthalene diimide (NDI)) MOF arising not from delocalized band-like states but from redox hopping between discrete linker sites. Using ab initio molecular dynamics simulations combined with electronic structure analysis, we established a direct link among electron injection, structural reorganization, and transport. Electron accumulation proceeds sequentially and site-selectively from imide and carbonyl groups of the NDI core progressively involving pyrazole N atoms at higher reduction states, through a hierarchy of redox-active sites. In contrast, Zn nodes remain essentially redox-inactive, which confirms their structural role. Density-of-states analysis corroborates a transport regime dominated by linker-centered states with evolving p-character upon reduction, resulting in dynamically reconfigured conduction networks. Real-time trajectories reveal anisotropic linker-to-linker electron transfer modulated by counterion coordination. This cooperative ion–electron regime emerges from potential energy surface collapse into a single low-barrier transition (ΔG ‡ ≈ 45 meV), where ionic and electronic motions evolve adiabatically on the same free-energy landscape. Elucidating redox conductivity in Zn(pyrazole–NDI) MOFs provides a theoretical framework for use in neuromorphic computing and related technologies.

Charge transfer↗
DOE OSTI2020

Many-Body Scars as a Group Invariant Sector of Hilbert Space

We present a class of Hamiltonians H for which a sector of the Hilbert space invariant under a Lie group G, which is not a symmetry of H, possesses the essential properties of many-body scar states. These include the absence of thermalization and the “revivals” of special initial states in time evolution. Here, a particular class of examples concerns interacting spin-1/2 fermions on a lattice consisting of N sites (it includes deformations of the Fermi-Hubbard model as special cases), and we show that it contains two families of N + 1 scar states. One of these families, which was found in recent literature, comprises the well-known η-pairing states. We find another family of scar states that is U(N) invariant. Both families and most of the group-invariant scar states produced by our construction, in general, give rise to the off-diagonal long range order, which survives at high temperatures and is insensitive to the details of the dynamics. Such states could be used for reliable quantum information processing because the information is stored nonlocally and thus cannot be easily erased by local perturbations. In contrast, other scar states we find are product states, which could be easily prepared experimentally. The dimension of scar subspace is directly controlled by the choice of group G and can be made exponentially large.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

Galactic oscillator symmetry

Riemann ellipsoids model rotating galaxies when the galactic velocity field is a linear function of the Cartesian coordinates of the galactic masses. In nuclear physics, the kinetic energy in the linear velocity field approximation is known as the collective kinetic energy. But, the linear approximation neglects intrinsic degrees of freedom associated with nonlinear velocity fields. To remove this limitation, the theory of symplectic dynamical symmetry is developed for classical systems. A classical phase space for a self-gravitating symplectic system is a co-adjoint orbit of the noncompact group SP(3,R). The degenerate co-adjoint orbit is the 12 dimensional homogeneous space Sp(3,R)/U(3), where the maximal compact subgroup U(3) is the symmetry group of the harmonic oscillator. The Hamiltonian equations of motion on each orbit form a Lax system X = (X,F), where X and F are elements of the symplectic Lie algebra. The elements of the matrix X are the generators of the symplectic Lie algebra, viz., the one-body collective quadratic functions of the positions and momenta of the galactic masses. The matrix F is composed from the self-gravitating potential energy, the angular velocity, and the hydostatic pressure. Solutions to the hamiltonian dynamical system on Sp(3,R)/U(3) are given by symplectic isospectral deformations. The Casimirs of Sp(3,R), equal to the traces of powers of X, are conserved quantities.

Rosensteel, George↗
DOE OSTI2013

Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal

The determination of an atomistic graphene oxide (GO) model has been challenging due to the structural dependence on different synthesis methods. In this work we combine temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic GO structures. By grafting a mixture of epoxy and hydroxyl groups to the basal graphene surface and fine-tuning their initial concentrations, we produce in a controllable manner the GO structures with different functional groups and defects. The models agree with structural experimental data and with other ab initio quantum calculations. Using the generated atomistic models, we perform reactive adsorption calculations for H{sub 2}S and H{sub 2}O/H{sub 2}S mixtures on GO materials and compare the results with experiment. We find that H{sub 2}S molecules dissociate on the carbonyl functional groups, and H{sub 2}O, CO{sub 2}, and CO molecules are released as reaction products from the GO surface. The calculation reveals that for the H{sub 2}O/H{sub 2}S mixtures, H{sub 2}O molecules are preferentially adsorbed to the carbonyl sites and block the potential active sites for H{sub 2}S decomposition. The calculation agrees well with the experiments. The methodology and the procedure applied in this work open a new door to the theoretical studies of GO and can be extended to the research on other amorphous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Structural characterization and low-temperature physical properties of p-type single-crystal K{sub 8}Ga{sub 8.5}Sn{sub 37.5} grown by self-flux method

Single-crystal K{sub 8}Ga{sub 8.5}Sn{sub 37.5} was synthesized employing a self-flux method where Ga and Sn were used as fluxes. Single-crystal X-ray diffraction analyses revealed that this composition crystallizes in a cubic structure with the Pm3{sup ¯}n space group (number sign 223, a=11.9345(16) Å, V=1699.9(4) Å{sup 3}, Z=1, and R/wR=0.0187/0.0382). A large dynamic disorder and anisotropic atomic displacement parameters were observed for K atoms inside the larger polyhedra in the crystal structure of K{sub 8}Ga{sub 8.5}Sn{sub 37.5}. Electrical properties measurements indicate p-type conduction with onset of minority charge carrier conduction at temperatures above 270 K. - Graphical abstract: Single-crystal K{sub 8}Ga{sub 8.5}Sn{sub 37.5} was synthesized via a double-flux method where Ga and Sn were used as fluxes. Large disorder for K inside the larger polyhedra in the crystal structure of K{sub 8}Ga{sub 8.5}Sn{sub 37.5} was observed. Measurements of the electronic properties indicate p-type conduction with the onset of minority charge carrier conduction at temperatures above 270 K. Highlights: • Single-crystal K{sub 8}Ga{sub 8.5}Sn{sub 37.5} synthesized for the first time, and fully structurally characterized. • Large disorder for K inside the larger polyhedra in the crystal structure of K{sub 8}Ga{sub 8.5}Sn{sub 37.5.} • Electronic properties indicate p-type conduction with relatively low thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scalable edge clustering of dynamic graphs via weighted line graphs

Timestamped relational datasets consisting of records (or connections) between pairs of entities are ubiquitous in network science. For applications like peer-to-peer communication, email, various social network interactions, and computer network security, it is useful to organize these records into groups based on how and when they are occurring. Weighted line graphs offer a natural way to model how records are related in such datasets but for large real-world graph topologies, building and utilizing the line graph is prohibitively expensive. Here, we present the framework to cluster the edges of a dynamic graph via the associated line graph that contains two major contributions. The first is a method to work with the line graph implicitly and the second is a distributed scale implementation of an agglomerative hierarchical graph clustering algorithm. We outline a novel hierarchical dynamic graph edge clustering approach that efficiently breaks massive relational datasets into small sets of edges containing events at various timescales. This is in stark contrast to traditional graph clustering algorithms that prioritize highly connected (clique-like) community structures. Our approach relies on constructing a sufficient subgraph of a weighted line graph and applying a hierarchical agglomerative clustering. This approach is related to scalable techniques from spatial clustering, nonlinear-dimension reduction, topological data analysis, and draws particular inspiration from HDBSCAN. As an edge clustering, this method yields an overlapping node clustering. Our algorithm is parallelizable and we demonstrate efficient clustering of a billion-scale, real-world dynamic graph into small edge sets that correlate in topology and time. The entire clustering process for a graph with tens of billions of edges takes just a few minutes of run time on 256 nodes of a distributed compute environment. We argue how the output of the edge clustering is useful for a multitude of data visualization and powerful machine learning tasks, both involving the original massive dynamic graph data and metadata associated with the nodes and edges. Finally, we describe how this approach can be extended to dynamic hypergraphs and dynamic graphs/hypergraphs with unstructured data living on vertices and edges.

Data Analysis↗