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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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NASA NTRS1990

Precise tracking of remote sensing satellites with the Global Positioning System

The Global Positioning System (GPS) can be applied in a number of ways to track remote sensing satellites at altitudes below 3000 km with accuracies of better than 10 cm. All techniques use a precise global network of GPS ground receivers operating in concert with a receiver aboard the user satellite, and all estimate the user orbit, GPS orbits, and selected ground locations simultaneously. The GPS orbit solutions are always dynamic, relying on the laws of motion, while the user orbit solution can range from purely dynamic to purely kinematic (geometric). Two variations show considerable promise. The first one features an optimal synthesis of dynamics and kinematics in the user solution, while the second introduces a novel gravity model adjustment technique to exploit data from repeat ground tracks. These techniques, to be demonstrated on the Topex/Poseidon mission in 1992, will offer subdecimeter tracking accuracy for dynamically unpredictable satellites down to the lowest orbital altitudes.

Yunck, Thomas P.↗

NASA NTRS1987

Structural dynamics and attitude control study of early manned capability space station configurations

A study was performed to determine the vibration and attitude control characteristics of critical space station configurations featuring early manned capability during buildup from initial user support through the operations capability reference station. Five configurations were selected and were examined thus determining the changes that are likely to occur in the characteristics of the system as the station progresses from a single boom structure to a mature, dual keel, operations capability reference station. Both 9 foot and 5 meter truss bay sizes were investigated. All configurations analyzed were stable; however, the 5 meter truss bay size structure exhibited superior stability characteristics.

Ayers, J. Kirk↗

DOE OSTI2021

Unraveling excitation energy transfer assisted by collective behaviors of vibrations

Abstract We investigate how collective behaviors of vibrations such as cooperativity and interference can enhance energy transfer in a nontrivial way, focusing on an example of a donor–bridge–acceptor trimeric chromophore system coupled to two vibrational degrees of freedom. Employing parameters selected to provide an overall uphill energy transfer from donor to acceptor, we use numerical calculations of dynamics in a coupled exciton–vibration basis, together with perturbation-based analytics and calculation of vibronic spectra, to identify clear spectral features of single- and multi-phonon vibrationally-assisted energy transfer (VAET) dynamics, where the latter include up to six-phonon contributions. We identify signatures of vibrational cooperation and interference that provide enhancement of energy transfer relative to that obtained from VAET with a single vibrational mode. We observe a phononic analogue of two-photon absorption, as well as a novel heteroexcitation mechanism in which a single phonon gives rise to simultaneous excitation of both the trimeric system and the vibrational degrees of freedom. The impacts of vibrations and of the one- and two-phonon VAET processes on the energy transfer are seen to be quite different in the weak and strong site–vibration coupling regimes. In the weak coupling regime, two-phonon processes dominate, whereas in the strong coupling regime up to six-phonon VAET processes can be induced. The VAET features are seen to be enhanced with increasing temperature and site–vibration coupling strength, and are reduced in the presence of dissipation. We analyze the dependence of these phenomena on the explicit form of the chromophore–vibration couplings, with comparison of VAET spectra for local and non-local couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1989

Perception of numerical methods in rarefied gasdynamics

The relationships between various numerical methods applied to problems in rarefied gasdynamics are discussed, with emphasis on conflicting viewpoints and computational requirements associated with physical simulation versus the numerical solution of the Boltzmann equation. The basic differences between the molecular dynamics and direct simulation methods are shown to affect their applicability to dense and rarefied flows. Methods for the probabilistic selection of representative collision in the direct simulation Monte Carlo method are reviewed. A method combining the most desirable features of the earlier methods is presented.

Bird, G. A.↗

DOE OSTI2022

Phonons in complex twisted crystals: Angular momenta, interactions, and topology

We report phonons and their interactions are critically important for a variety of energy-relevant applications ranging from low thermal resistance substrates to thermal barrier coatings. Fundamental insights into the nature of phonons and allowed interactions are governed by the underlying symmetries of the crystal lattice. In this paper, we provide a comprehensive and detailed description of lattice dynamics derived from twist symmetries of chiral and achiral crystals—twist dynamics. Phonon bands naturally carry quantized crystal angular momentum derived from rotational phases, which give insights into the nature of band crossings and avoided crossings, selection rules for phonon interactions, and topological band crossing behaviors. Twist dynamics is demonstrated for a variety of materials covering a range of space groups, symmetry operations, twist axis orientations, and constituent elements. Furthermore, twist symmetry offers insights into peculiar features observed in scattering measurements. In this context, we present inelastic neutron scattering measurements for rutile TiO 2 and explain them using twist dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

BULKI-Store v0.3.2

BULKI-Store is a distributed object storage system optimized for high-performance computing environments. Built with a Rust core and Python bindings, it efficiently manages scientific and machine learning datasets across HPC clusters. The system employs a client-server architecture with MPI integration, enabling seamless scaling on supercomputers like Perlmutter. BULKI-Store's object-oriented approach provides intuitive data organization with rich metadata support, contrasting with traditional file-based solutions. Key optimizations include selective checkpoint loading, unified checkpoint files, and object chunking for large data transfers. For machine learning workloads, BULKI-Store offers advantages through fine-grained access patterns, dynamic data sharing between training instances, and reduced memory pressure. Memory management features include strategic Python GC calls, minimized data copies, and batch processing capabilities. The system leverages Rayon's thread pool for asynchronous data prefetching and supports multiple CPU architectures (ARM64, x86, AMD, RISC-V). By combining performance optimizations with developer-friendly APIs, BULKI-Store addresses the complex data management challenges of modern HPC applications while maintaining compatibility across heterogeneous computing environments.

Zhang, Wei [Lawrence Berkeley National Laboratory ↗

NASA NTRS1994

Concept of using a benchmark part to evaluate rapid prototype processes

A conceptual benchmark part for guiding manufacturers and users of rapid prototyping technologies is proposed. This is based on a need to have some tool to evaluate the development of this technology and to assist the user in judiciously selecting a process. The benchmark part is designed to have unique product details and features. The extent to which a rapid prototyping process can reproduce these features becomes a measure of the capability of the process. Since rapid prototyping is a dynamic technology, this benchmark part should be used to continuously monitor process capability of existing and developing technologies. Development of this benchmark part is, therefore, based on an understanding of the properties required from prototypes and characteristics of various rapid prototyping processes and measuring equipment that is used for evaluation.

Cariapa, Vikram↗

DOE OSTI2020

Nuclear-Electronic Orbital Ehrenfest Dynamics

The recently developed real-time nuclear-electronic orbital (RT-NEO) approach provides an elegant framework for treating electrons and selected nuclei, typically pro- tons, quantum mechanically in nonequilibrium dynamical processes. However, the RT-NEO approach neglects the motion of the other nuclei, preventing a complete de- scription of the coupled nuclear-electronic dynamics and spectroscopy. In this work, we describe the dynamical interaction between the other nuclei and the electron-proton subsystem with the mixed quantum-classical Ehrenfest dynamics method. The NEO- Ehrenfest approach propagates the electrons and quantum protons in a time-dependent variational framework, while the remaining nuclei move classically on the correspond- ing average electron-proton vibronic surface. This approach includes the non-Born- Oppenheimer eects between the electrons and quantum protons with RT-NEO and between the classical nuclei and the electron-proton subsystem with Ehrenfest dynam- ics. Spectral features for vibrational modes involving both quantum and classical nuclei are resolved from the time-dependent dipole moments. Moreover, nuclear quantum ef- fects are included directly in nonadiabatic dynamics simulations. The excited state intramolecular proton transfer in the o-hydroxybenzaldehyde molecule is shown to be faster and to exhibit a larger kinetic isotope eect with NEO-Ehrenfest compared to classical Ehrenfest dynamics. This work shows that the NEO-Ehrenfest method is a powerful tool to study dynamical processes with coupled electronic and nuclear degrees of freedom.

Zhao, Luning↗

DOE OSTI2023

Deuteron off-resonance rotating frame relaxation for the characterization of slow motions in rotating and static solid-state proteins

Here, we demonstrate the feasibility of deuterium solid-state NMR off-resonance rotating frame relaxation measurements for studies of slow motions in biomolecular solids. The pulse sequence, which includes adiabatic pulses for magnetization alignment, is illustrated for static and magic-angle spinning conditions away from rotary resonances. We apply the measurements for three systems with selective deuterium labels at methyl groups: a) a model compound, Fluorenylmethyloxycarbonyl methionine-D 3 amino acid, for which the principles of the measurements and corresponding motional modeling based on rotameric interconversions are demonstrated; b) amyloid-β 1-40 fibrils labeled at a single alanine methyl group located in the disordered N-terminal domain. This system has been extensively studied in prior work and here serves as a test of the method for complex biological systems. The essential features of the dynamics consist of large-scale rearrangements of the disordered N-terminal domain and the conformational exchange between the free and bound forms of the domain, the latter one due to transient interactions with the structured core of the fibrils. and c) a 15-residue helical peptide which belongs to the predicted α-helical domain near the N-terminus of apolipoprotein B. The peptide is solvated with triolein and incorporates a selectively labeled leucine methyl groups. The method permits model refinement, indicating rotameric interconversions with a distribution of rate constants.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2017

Atmospheric Waves and Dynamics Beneath Jupiters Clouds from Radio Wavelength Observations

We observed Jupiter at wavelengths near 2 cm with the Karl G. Jansky Very Large Array (VLA) in February 2015. These frequencies are mostly sensitive to variations in ammonia abundance and probe between approx. 0.5- 2.0 bars of pressure in Jupiters atmosphere; within and below the visible cloud deck which has its base near 0.7 bars. The resultant observed data were projected into a cylindrical map of the planet with spatial resolution of approx. 1500 km at the equator. We have examined the data for atmospheric waves and observed a prominent bright belt of radio hotspot features near 10 N, likely connected to the same equatorial wave associated with the 5-m hotspots. We conducted a passive tracer power spectral wave analysis for the entire map and latitude regions corresponding to eastward and westward jets and compare our results to previous studies. The power spectra analysis revealed that the atmosphere sampled in our observation (excluding the NEB region) is in a 2-D turbulent regime and its dynamics are predominately governed by the shallow water equations. The Great Red Spot (GRS) is also very prominent and has a noticeable meridional asymmetry and we compare it, and nearby storms, with optical images. We find that the meridional radio profile has a global north-south hemisphere distinction and find correlations of it to optical intensity banding and to shear zones of the zonal wind profile over select regions of latitude. Amateur optical images taken before and after our observation complemented the radio wave- length map to investigate dynamics of the equatorial region in Jupiters atmosphere. We find that two radio hotspots at 2 cm are well correlated with optical plumes in the NEB, additionally revealing they are not the same 5 m hotspot features correlated with optical dark patches between adjacent plumes. This analysis exploits the VLAs upgraded sensitivity and explores the opportunities now possible when studying gas giants, especially atmospheric dynamics of layers beneath upper level clouds.

radio observations↗

DOE OSTI2023

Hydroelectric Power and Hydrogen Production Integration

Hydropower-based hydrogen production could introduce opportunities for new revenue streams for hydropower plants, including from energy storage and regeneration as well as from sale of the hydrogen product to external markets. Hydrogen-based energy storage and regeneration could also help support Idaho Power’s decarbonization goals by decreasing dependence on fossil-based peaking power plants. Additionally, integration of hydrogen production with hydropower generation could help address the issue of low dissolved oxygen river water conditions that commonly accompany hydropower plant operations by utilizing the oxygen byproduct from an electrolytic hydrogen production process as a resource for mitigation of low dissolved oxygen water conditions. Comprehensive techno-economic analysis of the hybrid hydroelectric and hydrogen energy storage system has revealed critical insights into the pathways and considerations for optimizing the economic value and environmental benefits of such systems. Among the three identified pathways of natural gas blending, regeneration, and direct sale of hydrogen, the direct sale of hydrogen emerges as the most profitable, particularly given the current pricing dynamics of hydrogen and electricity. However, as we anticipate a future grid characterized by higher renewable energy penetration, the landscape may evolve, featuring lower average electricity prices, heightened fluctuations, and more significant seasonal variations. Consequently, the attractiveness of electricity regeneration through hydrogen and the benefits of long-duration hydrogen storage are expected to increase substantially in such a dynamic energy scenario. The careful selection of component sizes within the hybrid system proves to be paramount for ensuring cost-effectiveness. Notably, the size of the hydrogen market has emerged as a critical determinant for the optimal size of the electrolyzer. Hydrogen storage should be sized to meet energy shifting requirements. The appropriate size of the fuel cell/microturbine generator hinges on the shape of electricity prices and the available revenue streams derived from participating in grid services. Striking the right balance among these components is essential for maximizing the overall efficiency and profitability of the hydrogen facility. Furthermore, the by-product of electrolysis, namely oxygen, introduces an additional dimension to the system's functionality. The oxygen generated can be effectively utilized for dissolved oxygen (DO) mitigation, particularly with larger electrolyzer sizes capable of satisfying the complete oxygen demand for this purpose. While the economic benefits derived from saved oxygen purchase costs may be relatively modest compared to other revenue streams, the environmental advantages of repurposing oxygen for DO mitigation could help Idaho Power meet their environmental obligations. In addition to the identified factors shaping the viability of hybrid hydrogen production and hydroelectric generation, it is noteworthy that the integration of hydrogen energy storage offers a unique advantage during unusually wet years. In such periods of increased water inflow, the hydrogen storage capacity serves as a valuable supplement to the reservoir. By utilizing hydrogen energy storage as a complementary reservoir, the system gains flexibility in reservoir management when dealing with fluctuations in water availability.

08 HYDROGEN↗

DOE OSTI2024

Anion Selectivities in Zwitterion Grafted Nanopores: Effect of Zwitterion Architecture

The separation of ions of similar charge is a crucial challenge in many applications, from water treatment to precious metal recovery. Membranes with cross-linked zwitterionic amphiphilic copolymer (ZAC-X) selective layers, which feature self-assembled, zwitterion-lined nanodomains for permeation, offer unique permselectivity between monovalent anions (e.g. $\mathrm{Cl^-}$/$\mathrm{F^-}$). This has motivated studies on the mechanisms of transport and selectivity in this family of materials. In this study, we conducted molecular dynamics simulations of aqueous salt solutions within zwitterion-functionalized nanopores to elucidate the influence of dipole orientation of the ZI ligands on anion diffusivities, partitioning, and permeabilities. Here, our model compares systems with contrasting ZI organization: surface-cation-anion ($\mathrm{S\text{-}ZI^{+}\text{-}ZI^{-}}$, Motif A) and surface-anion-cation ($\mathrm{S\text{-}ZI^{-}\text{-}ZI^{+}}$, Motif B). Our results reveal that Motif A exhibits less pronounced ion pairing due to a spatial separation in the radial profiles of cations and anions. Motif B demonstrates prominent ion pairing for smaller anions owing to their overlap with cation distributions. Further, our potential of mean force profiles reveal that anion partitioning increases with anion size in both ligand motifs, whereas Motif B exhibits significantly higher partitioning selectivity towards larger anions compared to Motif A. Our results for ion diffusivities show that the self-diffusivities of both anions and cations are lower for Motif B compared to Motif A. Such trends in anion partitioning and diffusivities can be explained by differences in the interactions and steric hindrance experienced by the anionic species in Motifs A and B. Finally, our results for anion permselectivity, obtained by combining partitioning and diffusivity, indicate that partitioning trends dominate over diffusivity trends. Consequently, anion permeability increases with anion size, and ligand Motif B yields much higher permselectivity towards larger anions compared to ligand Motif A.

anions↗

DOE OSTI2020

Simulating and Evaluating Atmospheric River-Induced Precipitation Extremes Along the U.S. Pacific Coast: Case Studies From 1980–2017

Atmospheric rivers (ARs) are responsible for a majority of extreme precipitation and floodevents along the U.S. West Coast. To better understand the present-day characteristics of AR-relatedprecipitation extremes, a selection of nine most intense historical AR events during 1980–2017 is simulatedusing a dynamical downscaling modeling framework based on the Weather Research and ForecastingModel. We find that the chosen framework and Weather Research and Forecasting Model configurationreproduces both large-scale atmospheric features—including parent synoptic-scale cyclones—as well asthe filamentary corridors of integrated vapor transport associated with the ARs themselves. The accuracyof simulated extreme precipitation maxima, relative to in situ and interpolated gridded observations,improves notably with increasing model resolution, with improvements as large as 40–60% for fine scale(3 km) relative to coarse-scale (27 km) simulations. A separate set of simulations using smoothedtopography suggests that much of these gains stem from the improved representation of complex terrain.Additionally, using the 12 December 1995 storm in Northern California as an example, we demonstratethat only the highest-resolution simulations resolve important fine-scale features—such as localizedorographically forced vertical motion and powerful near hurricane-force boundary layer winds. Given thedemonstrated ability of a targeted dynamical downscaling framework to capture both local extremeprecipitation and key fine-scale characteristics of the most intense ARs in the historical record, we arguethat such a configuration may be highly conducive to understanding AR-related extremes and associatedchanges in a warming climate

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1990

Perception of interstellar structure - Facing complexity

Some orthodox notions concerning the structure and evolution of star-forming regions are challenged; it is proposed that they arise largely by a dual process in which conceptual models are fashioned after categories which are in great part reflections of observational limitations, and the models are projected onto interpretations of data. Several examples are discussed. The need for internal support of molecular clouds is questioned. It is suggested that the inverse density-size relation often claimed for clouds and accounted for by several theoretical models is an artifact caused by limited dynamic range column density detectability, selection bias, distance uncertainties, and internal density gradients, and is contradicted by several unbiased surveys. Column density structures mapped with a large spatial and column density dynamic range are found to be dominated by irregular, connected, and nested forms on all sides. These features and a technique for the quantification of the complex structure are illustrated with a densely-sampled column density image of the Taurus region constructed from IRAS data.

Scalo, John↗

NASA NTRS1997

Numerical Model Studies of the Martian Mesoscale Circulations

The study objectives were to evaluate by numerical modeling various possible mesoscale circulation on Mars and related atmospheric boundary layer processes. The study was in collaboration with J. Tillman of the University of Washington (who supported the study observationally). Interaction has been made with J. Prusa of Iowa State University in numerical modeling investigation of dynamical effects of topographically-influenced flow. Modeling simulations included evaluations of surface physical characteristics on: (i) the Martian atmospheric boundary layer and (ii) their impact on thermally and dynamically forced mesoscale flows. Special model evaluations were made in support of selection of the Pathfinder landing sites. J. Tillman's finding of VL-2 inter-annual temperature difference was followed by model simulations attempting to point out the forcing for this feature. Publication of the results in the reviewed literature in pending upon completion of the manuscripts in preparation as indicated later.

Segal, Moti↗

NASA NTRS2000

A New Look at Aerosol Optical Models in the MODIS/AERONET ERA

The MODerate resolution Imaging Spectroradiometer (MODIS) aboard NASA's Terra satellite will permit the first time operational satellite retrievals of atmospheric aerosols over land. The retrieval uses dynamic models of aerosol optical properties developed from ground-based sun/sky radiometer data at selected specific locations. Three recent developments argue for a reevaluation of these optical models. (1) The expansion of the AERONET sun/sky radiometer network into new geographical regions that possibly features aerosols with different properties. (2) The development of the Dubovik sky radiance inversion that now offers a more comprehensive retrieval of aerosol optical properties. (3) The launch of the Terra satellite and acquisition of MODIS data that will reveal exactly how well the models perform.

Remer, Lorraine↗

NASA NTRS2001

Psychosocial issues in long-term space flight: overview

Anecdotal evidence of the individual and interpersonal problems that occurred during the Shuttle-Mir Space Program (SMSP) and other long-duration Russian/Soviet missions, and studies of personnel in other isolated and confined extreme (ICE) environments suggest that psychosocial elements of behavior and performance are likely to have a significant impact on the outcome of long-duration missions in space. This impact may range from individual decrements in performance, health and well being, to catastrophic mission failure. This paper reviews our current understanding of the psychosocial issues related to long duration space missions according to three different domains of behavior: the individual domain, the interpersonal domain and the organizational domain. Individual issues include: personality characteristics that predict successful performance, stress due to isolation and confinement and its effect on emotions and cognitive performance, adaptive and maladaptive coping styles and strategies, and requirements for the psychological support of astronauts and their families during the mission. Interpersonal issues include: impact of crew diversity and leadership styles on small group dynamics, adaptive and maladaptive features of ground-crew interactions, and processes of crew cohesion, tension and conflict. Organizational issues include: the influence of organizational culture and mission duration on individual and group performance, and managerial requirements for long duration missions. Improved screening and selection of astronaut candidates, leadership, coping and interpersonal skills training of personnel, and organizational change are key elements in the prevention of performance decrements on long-duration missions.

Review, Tutorial↗

DOE OSTI2024

Dynamic Bubbling Balanced Proactive CO 2 Capture and Reduction on a Triple-Phase Interface Nanoporous Electrocatalyst

The formation and preservation of the active phase of the catalysts at the triple-phase interface during CO 2 capture and reduction is essential for improving the conversion efficiency of CO 2 electroreduction toward value-added chemicals and fuels under operational conditions. Designing such ideal catalysts that can mitigate parasitic hydrogen generation and prevent active phase degradation during the CO 2 reduction reaction (CO 2 RR), however, remains a significant challenge. Herein, we developed an interfacial engineering strategy to build a new SnO x catalyst by invoking multiscale approaches. This catalyst features a hierarchically nanoporous structure coated with an organic F-monolayer that modifies the triple-phase interface in aqueous electrolytes, substantially reducing competing hydrogen generation (less than 5%) and enhancing CO 2 RR selectivity (~90%). This rationally designed triple-phase interface overcomes the issue of limited CO 2 solubility in aqueous electrolytes via proactive CO 2 capture and reduction. Concurrently, we utilized pulsed square-wave potentials to dynamically recover the active phase for the CO 2 RR to regulate the production of C1 products such as formate and carbon monoxide (CO). This protocol ensures profoundly enhanced CO 2 RR selectivity (~90%) compared with constant potential (~70%) applied at -0.8 V (V vs RHE). We further achieved a mechanistic understanding of the CO 2 capture and reduction processes under pulsed square-wave potentials via in situ Raman spectroscopy, thereby observing the potential-dependent intensity of Raman vibrational modes of the active phase and CO 2 RR intermediates. Finally, this work will inspire material design strategies by leveraging triple-phase interface engineering for emerging electrochemical processes, as technology moves toward electrification and decarbonization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗