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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 NTRS2023

The Hazard Components of Representative Key Risks. The Physical Climate Perspective

The framework of Representative Key Risks (RKRs) has been adopted by the Intergovernmental Panel on Climate Change Working Group II (WGII) to categorize, assess and communicate a wide range of regional and sectoral key risks from climate change. These are risks expected to become severe due to the potentially detrimental convergence of changing climate conditions with the exposure and vulnerability of human and natural systems. Other papers in this special issue treat each of eight RKRs holistically by assessing their current status and future evolution as a result of this convergence. However, in these papers, such assessment cannot always be organized according to a systematic gradation of climatic changes. Often the big-picture evolution of risk has to be extrapolated from either qualitative effects of “low”, “medium” and “high” warming, or limited/focused analysis of the consequences of particular mitigation choices (e.g., benefits of limiting warming to 1.5 or 2C), together with consideration of the socio-economic context and possible adaptation choices. In this study we offer a representation – as systematic as possible given current literature and assessments – of the future evolution of the hazard components of RKRs. We identify the relevant hazards for each RKR, based upon the WGII authors’ assessment, and we report on their current state and expected future changes in magnitude, intensity and/or frequency, linking these changes to Global Warming Levels (GWLs) to the extent possible. We draw on the assessment of changes in climatic impact-drivers relevant to RKRs described in the 6th Assessment Report by Working Group I supplemented when needed by more recent literature. For some of these quantities - like regional trends in oceanic and atmospheric temperature and precipitation, some heat and precipitation extremes, permafrost thaw and Northern Hemisphere snow cover - a strong and quantitative relationship with increasing GWLs has been identified. For others - like frequency and intensity of tropical cyclones and extra-tropical storms, and fire weather - that link can only be described qualitatively. For some processes - like the behavior of ice sheets, or changes in circulation dynamics - large uncertainties about the effects of different GWLs remain, and for a few others - like ocean pH and air pollution - the composition of the scenario of anthropogenic emissions is most relevant, rather than the warming reached. In almost all cases, however, the basic message remains that every small increment in CO2 concentration in the atmosphere and associated warming will bring changes in climate phenomena that will contribute to increasing risk of impacts on human and natural systems, in the absence of compensating changes in these systems’ exposure and vulnerability, and in the absence of effective adaptation. Our picture of the evolution of RKR-relevant climatic impact-drivers complements and enriches the treatment of RKRs in the other papers in at least two ways: by filling in their often only cursory or limited representation of the physical climate aspects driving impacts, and by providing a fuller representation of their future potential evolution, an important component – if never the only one – of the future evolution of risk severity.

Representative Key Risks↗
NASA NTRS2002

Evidence of an Intrinsic Intraseasonal Oscillation over Tropical South America During Austral Summer

The intraseasonal variation (ISV) in the 30-60 day band, also known as Madden-Julian oscillation (MJO), has been studied for decades. Madden and Julian showed that the oscillation originated from the western Indian Ocean, propagated eastward, got enhanced over the maritime continent and weakened after passing over the dateline. Composite studies showed evidences of a signal in upper and lower level zonal wind propagating around the globe during an oscillation. Theoretical studies pointed out that the interaction with the warm ocean surface and the coupling with the convective and radiative processes in the atmosphere could manifest the oscillation, which propagates eastward via mutual feedbacks between the wave motions and the cumulus heating. Over tropical South America, no independent 30-60 day oscillation has been reported so far, despite that Amazon is the most distinct tropical convection center over the western hemisphere and the fluxes from its surface of tropical rainforests are close to that from the warm tropical ocean. Liebmann et al. showed a distinct spectral peak of 40-50 day oscillation in outgoing longwave radiation (OLR) over tropical South America and considered that was manifested by the MJO propagation. Nogues-Paegle et al. (2000) focused on a dipole pattern of the OLR anomaly with centers of action over the South Atlantic Convergence Zone (SACZ) and the subtropical plain. They used the regional 10-90 day filtered data and demonstrated this pattern could be represented by the fifth mode of the rotated empirical orthogonal function. Its principal component was further analyzed using the singular spectrum analysis. Their result showed two oscillatory modes with periods of 36-40 days and 22-28 days, of which the former was related to the MJO influence and the latter linked to the remote forcing over southwest of Australia, which produced a wave train propagating southeastward, rounding the southern tip of South America and returning back toward the northeast. The 22-28 day mode has distinct impact on SACZ, responsible for the regional seesaw pattern of alternating dry and wet conditions. In this study we will focus on the 30-60-day spectral band and investigate whether the independent oscillation source over tropical South America is existed. First, we will show the seasonal dependence of the tropical South American ISV in Section 3. Then, the leading principal modes of 30-60 day bandpass filtered 850-hPa velocity potential (VP850) will be computed to distinguish the stationary ISV over tropical South America (SISA) from the propagating MJO in the austral summertime in Section 4. The importance of SISA in representing the regional ISV over South America will be discussed. In Section 5, we will demonstrate the mass oscillation regime of SISA, which is well separated from that of MJO by the Andes, and the convective coupling with rainfall. The dynamical response of SISA and the impact on the South American summer monsoon (SASM) will be presented. Finally, we will give the concluding remarks.

Zhou, Jiayu↗
NASA NTRS1991

Numerical analysis of nonminimum phase zero for nonuniform link design

As the demand for light-weight robots that can operate in a large workspace increases, the structural flexibility of the links becomes more of an issue in control. When the objective is to accurately position the tip while the robot is actuated at the base, the system is nonminimum phase. One important characteristic of nonminimum phase systems is system zeros in the right half of the Laplace plane. The ability to pick the location of these nonminimum phase zeros would give the designer a new freedom similar to pole placement. This research targets a single-link manipulator operating in the horizontal plane and modeled as a Euler-Bernoulli beam with pinned-free end conditions. Using transfer matrix theory, one can consider link designs that have variable cross-sections along the length of the beam. A FORTRAN program was developed to determine the location of poles and zeros given the system model. The program was used to confirm previous research on nonminimum phase systems, and develop a relationship for designing linearly tapered links. The method allows the designer to choose the location of the first pole and zero and then defines the appropriate taper to match the desired locations. With the pole and zero location fixed, the designer can independently change the link's moment of inertia about its axis of rotation by adjusting the height of the beam. These results can be applied to the inverse dynamic algorithms that are currently under development.

Girvin, Douglas L.↗
NASA NTRS2004

A GEO Hyperspectral Mission For Continental-Scale Carbon Cycle Observations

For both terrestrial and ocean carbon cycle science objectives, a hyperspectral geostationary sensor should enable the development of new remote sensing measurements for important but as yet unobservable variables, and with the overall goal of linking both terrestrial and ocean carbon cycle processes to climate variability. For terrestrial research, accurate estimates of carbon, water and energy (CWE) exchange between the terrestrial biosphere and atmosphere are needed to identify the geographical locations of carbon sources/sinks and to improve regional climate models and global climate change assessments. It is an enormous challenge to estimate CWE exchange from the infrequent temporal coverage provided by most polar-orbiting satellites, and without benefit of spectral indices that capture vegetation responses to stress conditions that down-regulate photosynthesis. Physiological status can be better assessed with spectral indices based on continuous, narrow (5 nm) bands, as can seasonal and annual terrestrial productivity. For coastal and ocean constituents, narrow-band observations in the ultraviolet and visible are essential to investigate the variability, dynamics and biogeochemical cycles of the world s coastal and open ocean regions, which will in turn help in measuring ocean productivity and predicting the variability of Ocean carbon uptake and its role in climate change scenarios. The GSFC Carbon Team has been pursuing a geostationary hyperspectral instrument, which would revolutionize our knowledge of biological processes on land, in the ocean, and along the coast by providing multiple, diurnal coverage. Preliminary studies in Goddard's Instrument Synthesis and Analysis Laboratory (ISAL) indicate that we can meet many of our science requirements: full spectral coverage (360-1000 nm); narrow bandwidths (5-10 nm); adequate ground resolution (100-200 m); and continental-scale coverage 4-6 times per day; all the while achieving a signal to noise ratio of between 500 and 1000 to 1. However, an innovative and bold focal plane design and a large mirror (1.8 meter diameter) would be required. The development of our science requirements and the results of the initial design study will be presented as well as our most recent technological developments.

Gervin, Janette C.↗
NASA NTRS2005

Linking Archaeal Molecular Diversity and Lipid Biomarker Composition in a Hypersaline Microbial Mat Community

Lipid biomarkers for discrete microbial groups are a valuable tool for establishing links to ancient microbial ecosystems. Lipid biomarkers can establish organism source and function in contemporary microbial ecosystems (membrane lipids) and by analogy, potential relevance to the fossilized carbon skeletons (geolipids) extracted from ancient sedimentary rock. The Mars Exploration Rovers have provided clear evidence for an early wet Mars and the presence of hypersaline evaporitic basins. Ongoing work on an early Earth analog, the hypersaline benthic mats in Guerrero Negro, Baja California Sur, may provide clues to what may have evolved and flourished on an early wet Mars, if only for a short period. Cyanobacterial mats are a pertinent early Earth analog for consideration of evolutionary and microbial processes within the aerobic photosynthetic and adjacent anoxic layers. Fluctuations in physio-chemical parameters associated with spatial and temporal scales are expressed through vast microbial metabolic diversity. Our recent work hopes to establish the dynamic of archaeal diversity, particularly as it relates to methane production in this high sulfate environment, through the use of lipid biomarker and phylogenetic analyses. Archaeal 16s rRNA and mcrA gene assemblages, demonstrated distinct spatial separation over the 130 mm core of at least three distinct genera within the order Methanosarcinales, as well as an abundance of uncultured members of the Thermoplasmales and Crenarchaeota. Ether-bound lipid analysis identified abundant 0-alkyl and 0-isopranyl chains throughout the core, and the presence of sn-2 hydroxyarchaeol, a biomarker for methylotrophic methanogens. A unique ether isoprenoid chain, a C30:1 , possibly related to the geolipid squalane, a paleobiomarker associated with hypersaline environments, was most abundant within the oxic-anoxic transition zone.

Jahnke, Linda↗
NASA NTRS2019

Earth Science Technology Office (ESTO) New Observing Strategies (NOS) and NOS-Testbed (NOS-T)

With the advancement of space hardware technologies such as smaller spacecraft, component and instrument miniaturization and high performance space processors, and with the advancement of software technologies in artificial intelligence, big data analysis and autonomous decision making, Earth Science is looking at novel ways to observe phenomena that previously could not have been studied or would have been too expensive to study with traditional missions. In particular, the New Observing Strategies (NOS) component of the NASA Earth Science Technology Office (ESTO) Advanced Information Systems Technology (AIST) Program aims at leveraging these novel technologies as well as low cost and easy access to space to acquire multi-temporal or simultaneous multi-angular, multi-locations, multi-resolution and multi-spectral observations that will provide better multi-source measurements and will build a more dynamic and comprehensive picture of Earth Science phenomena that need to be studied and analyzed. For applications such as water resources management, air quality monitoring, biodiversity studies or disaster management, NOS will integrate the use of small instruments, small spacecraft, constellations of spacecraft and networks of sensors to design new missions that will provide the necessary measurements to improve future forecast and science modeling systems.Measurement acquisition will therefore be approached as a system of systems rather than on a mission basis, and a system of this complexity should not be expected to work without full integration and experimental characterization. Although most of the individual technologies enabling to link and coordinate multi-source observations are more or less mature, a few technologies need to be developed and all of them need to be integrated and tested as a system. In order for this validation to occur, the AIST Program is developing the NOS Testbed that includes 3 main goals:1.Validate novel NOS technologies, independently and as a system2.Demonstrate novel distributed operations concepts3.Socialize new Distributed Spacecraft Mission (DSM) and SensorWeb (SW) technologies and concepts to the science community by significantly retiring the risk of integrating these new technologies.The NOS Testbed will consist of multiple sensing nodes, simulated or actual, representing space, air and/or ground measurements, that are interconnected by a communications fabric (infrastructure that permits nodes to transmit and receive data between one another and interact with each other). Each node will be supported by hardware capabilities required to perform nodes monitoring and command & control, as well as intelligent "onboard" computing. The nodes will work together in a collaborative manner to demonstrate optimal science capabilities. The testbed will enable to validate technologies such as inter-node communication models, techniques and protocols; inter-node coordination; real-time data fusion and understanding; planning; sensor re-targeting; etc. Additionally, the testbed will have the capability to interact with various mission design tools, OSSEs and one or several forecast models. More details about the NOS Testbed will be presented at the confererence.

Earth Science missions; Advanced information Syste↗
DOE OSTI2021

Active virus-host interactions at sub-freezing temperatures in Arctic peat soil

Abstract Background Winter carbon loss in northern ecosystems is estimated to be greater than the average growing season carbon uptake and is primarily driven by microbial decomposers. Viruses modulate microbial carbon cycling via induced mortality and metabolic controls, but it is unknown whether viruses are active under winter conditions (anoxic and sub-freezing temperatures). Results We used stable isotope probing (SIP) targeted metagenomics to reveal the genomic potential of active soil microbial populations under simulated winter conditions, with an emphasis on viruses and virus-host dynamics. Arctic peat soils from the Bonanza Creek Long-Term Ecological Research site in Alaska were incubated under sub-freezing anoxic conditions with H 2 18 O or natural abundance water for 184 and 370 days. We sequenced 23 SIP-metagenomes and measured carbon dioxide (CO 2 ) efflux throughout the experiment. We identified 46 bacterial populations (spanning 9 phyla) and 243 viral populations that actively took up 18 O in soil and respired CO 2 throughout the incubation. Active bacterial populations represented only a small portion of the detected microbial community and were capable of fermentation and organic matter degradation. In contrast, active viral populations represented a large portion of the detected viral community and one third were linked to active bacterial populations. We identified 86 auxiliary metabolic genes and other environmentally relevant genes. The majority of these genes were carried by active viral populations and had diverse functions such as carbon utilization and scavenging that could provide their host with a fitness advantage for utilizing much-needed carbon sources or acquiring essential nutrients. Conclusions Overall, there was a stark difference in the identity and function of the active bacterial and viral community compared to the unlabeled community that would have been overlooked with a non-targeted standard metagenomic analysis. Our results illustrate that substantial active virus-host interactions occur in sub-freezing anoxic conditions and highlight viruses as a major community-structuring agent that likely modulates carbon loss in peat soils during winter, which may be pivotal for understanding the future fate of arctic soils' vast carbon stocks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Airfoil Computational Fluid Dynamics - 9k shapes, 2 AoA's

This dataset contains aerodynamic quantities - including flow field values (momentum, energy, and vorticity) and summary values (coefficients of lift, drag, and momentum) - for 8,996 airfoil shapes, computed using the HAM2D CFD (computational fluid dynamics) model. The airfoil shapes were designed using the separable shape tensor parameterization that encodes two-dimensional shapes as elements of the Grassmann manifold. This data-driven approach learns two independent spaces of parameter from a collection of sample airfoils. The first captures large-scale, linear perturbations, and the second defines small-scale, higher-order perturbations. For this data, we used the G2Aero database of over 19,000 airfoil shapes to learn a parameter space that captured a wide array of shape characteristics. We fixed the linear deformations to be the mean over the database and sampled new shapes over a four-dimensional parameter space of higher-order perturbation. This sampling approaches allows for isolated analysis of non-linear airfoil shape deformations while holding other aspects (e.g., airfoil thickness) approximately constant. The aerodynamic quantities for the generated airfoil were obtained using the HAM2D code, which is a finite-volume Reynolds-averaged Navier-Stokes (RANS) flow solver. We employ a fifth-order WENO scheme for spatial reconstruction with Roe's flux difference scheme for inviscid flux and second-order central differencing for viscous flux. A preconditioned GMRES method is applied for implicit integration. The Spalart-Allmaras 1-eq turbulence model is used for the turbulence closure, and the Medida-Baeder 2-eq transition model is applied to account for the effects of laminar turbulent transition. The airfoil grid is generated with a total of 400 points on the airfoil surface, the initial wall-normal spacing of y+ = 1, and an outer boundary located at 300 chord lengths away from the wall. The CFD simulations are performed at a freestream Mach number of 0.1, Reynolds number of 9M, and at two angles of attack, 4 deg. and 12 deg. The simulations were performed using the Bridges-2 system at the Pittsburgh Supercomputing Center in February 2023 as part of the INTEGRATE project funded by the Advanced Research Projects Agency - Energy in the U.S. Department of Energy. The data was collected, reformatted, and preprocessed for this OEDI submission in July 2023 under the Foundational AI for Wind Energy project funded by the U.S. Department of Energy Wind Energy Technologies Office. This dataset is intended to serve as a benchmark against which new artificial intelligence (AI) or machine learning (ML) tools may be tested. Baseline AI/ML methods for analyzing this dataset have been implemented, and a link to their repository containing those models has been provided. The .h5 data file structure can be found in the GitHub Repository resource under explore_airfoil_9k_data.ipynb.

9k↗
NASA NTRS1990

Potential vorticity index

Using standard data analysis techniques, researchers explore the links between disturbance growth and quasi-geostrophic potential vorticity (PV) gradients; appearance and disappearance of cutoff lows and blocking highs and their relation to a zonal index (properly defined in terms of PV); and teleconnections between different flow patterns and their relation to the zonal index. It was found that the PV index and the eddy index correlate better than a zonal index (defined by zonal wind) and the eddy index. In the frequency domain there are three frequencies (.03, .07 and .17 cpd (cycle per day) corresponding to periods of 33, 14 and 6 days) at which PV index and the eddy index exhibit local maxima. The high correlation found at periods of 33 days is mainly due to eddy activity at high latitudes while the local correlation maxima found at the shorter periods are mainly due mid-latitude eddy activity. The correlation between the PV index and the geopotential height anomaly at 500 mb, at each grid point in the Northern Hemisphere, shows the existence of most of the teleconnection patterns summarized by Wallace and Gutzler (1981): the North Atlantic Oscillation, the North Pacific Oscillation, and the Pacific/North American patterns. Results show that the Isentropic Potential Vorticity (IPV) analysis can be a very useful and powerful tool when used to understand the dynamics of several large scale atmospheric systems. Although the data are limited to only one winter, and it is difficult to assess the statistical significance of the correlation coefficients presented here, the results are encouraging from physical viewpoint.

Barcilon, Albert↗
DOE OSTI2024

Geochemical and Microbial Dynamics of Hydrogen in a Methane Storage Reservoir

Hydrogen has been identified as a flexible energy carrier with zero or negative emission across multiple energy systems, and existing natural gas infrastructure could be leveraged if hydrogen gas (H2) was blended with methane (CH4). For example, subsurface methane storage reservoirs could be slightly modified to also store hydrogen if a methane/hydrogen blend were injected. However, the compatibility of methane storage reservoirs to include H2 injection has not been fully demonstrated, and this could lead to geochemical and microbiological reactions that alter the reservoir and stored gas content. It is essential that we understand the impact of H2 gas on the biogeochemistry of subsurface storage reservoirs before deploying large-scale H2-CH4 storage, We collected produced fluid from two separate methane storage reservoirs in the Southwestern US. First, we completed a baseline analysis of the biogeochemistry through qPCR, 16S rRNA sequencing, metagenomic sequencing, and geochemical analysis. Each reservoir was found to have unique geochemical conditions and a unique microbial community structure, with Site 1 having a higher TDS and an abundance of Shewanella and Site 2 having a lower TDS and high abundance of Eubacterium and Acetobacterium. Next, we ran a series of high pressure, high temperature reactors under hydrogen storage conditions with the biological sample from one of the storage reservoirs and a 20% H2-80% CH4 gas blend for up to 7 days. Our results show a decrease of hydrogen by 5% in reactors as early as 1-3 days. Previous hydrogen storage work has linked subsurface microorganisms with methanogenesis hydrogen sulfide production, acid production, and microbial corrosion. Our results show minimal change in the fluid chemistry, with the exception of a decrease in dissolved sulfate concentrations. Taxonomic sequencing demonstrated the presence of microorganisms capable of iron redox, acid generation, and hydrogen sulfide production throughout the reactors, suggesting microbial hydrogen consumption may occur through various metabolic pathways. This work demonstrates that site-specific geochemistry and microbiology may impact the efficiency of hydrogen storage in methane storage reservoirs.

environmental microbiology↗
DOE OSTI2020

Atmospheric teleconnection processes linking winter air stagnation and haze extremes in China with regional Arctic sea ice decline

Abstract. Recent studies suggested significant impacts of boreal cryosphere changes on wintertime air stagnation and haze pollution extremes in China. However, the underlying mechanisms of such a teleconnection relationship remains unclear. Here we use the Whole Atmosphere Community Climate Model (WACCM) to investigate dynamic processes leading to atmospheric circulation and air stagnation responses to Arctic sea ice changes. We conduct four climate sensitivity experiments by perturbing sea ice concentrations (SIC) and corresponding sea surface temperature (SST) in autumn and early winter over the whole Arctic and three subregions in the climate model. The results indicate distinct responses in circulation patterns and regional ventilation to the region-specific Arctic changes, with the largest increase of both the probability (by 132 %) and the intensity (by 30 %) of monthly air stagnation extremes being found in the experiment driven by SIC and SST changes over the Pacific sector of the Arctic (the East Siberian and Chukchi seas). The increased air stagnation extremes are mainly driven by an amplified planetary-scale atmospheric teleconnection pattern that resembles the negative phase of the Eurasian (EU) pattern. Dynamical diagnostics suggest that convergence of transient eddy forcing in the vicinity of Scandinavia in winter is largely responsible for the amplification of the teleconnection pattern. Transient eddy vorticity fluxes dominate the transient eddy forcing and produce a barotropic anticyclonic anomaly near Scandinavia and wave train propagation across Eurasia to the downstream regions in East Asia. The piecewise potential vorticity inversion analysis reveals that this long-range atmospheric teleconnection of Arctic origin takes place primarily via the middle and upper troposphere. The anomalous ridge over East Asia in the middle and upper troposphere worsens regional ventilation conditions by weakening monsoon northwesterlies and enhancing temperature inversions near the surface, leading to more and stronger air stagnation and pollution extremes over eastern China in winter. Ensemble projections based on state-of-the-art climate models in the Coupled Model Intercomparison Project Phase 6 (CMIP6) corroborate this teleconnection relationship between high-latitude environmental changes and midlatitude weather extremes, though the tendency and magnitude vary considerably among each participating model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ultrafast relaxation of lattice distortion in two-dimensional perovskites

Direct visualization of ultrafast coupling between charge carriers and lattice degrees of freedom in photoexcited semiconductors has remained a long-standing challenge and is critical for understanding the light-induced physical behaviour of materials under extreme non-equilibrium conditions. Here we obtain a direct visualization of the structural dynamics in monocrystalline 2D perovskites. We achieve this by monitoring the evolution of wavevector-resolved ultrafast electron diffraction intensity following above-bandgap high-density photoexcitation. Our analysis reveals a light-induced ultrafast reduction in antiferro-distortion resulting from a strong interaction between the electron–hole plasma and perovskite lattice, which induces an in-plane octahedra rotation towards a more symmetric phase. Correlated ultrafast spectroscopy performed at the same carrier density as ultrafast electron diffraction reveals that the creation of a dense electron–hole plasma triggers the relaxation of lattice distortion at shorter timescales by modulating the crystal cohesive energy. Then we show that the interaction between carrier gas and lattice can be altered by tailoring the rigidity of the 2D perovskite by choosing an appropriate organic spacer layer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Uncertainty in El Niño-like warming and California precipitation changes linked by the Interdecadal Pacific Oscillation

Abstract Marked uncertainty in California (CA) precipitation projections challenges their use in adaptation planning in the region already experiencing severe water stress. Under global warming, a westerly jet extension in the North Pacific analogous to the El Niño-like teleconnection has been suggested as a key mechanism for CA winter precipitation changes. However, this teleconnection has not been reconciled with the well-known El Niño-like warming response or the controversial role of internal variability in the precipitation uncertainty. Here we find that internal variability contributes > 70% and > 50% of uncertainty in the CA precipitation changes and the El Niño-like warming, respectively, based on analysis of 318 climate simulations from several multi-model and large ensembles. The Interdecadal Pacific Oscillation plays a key role in each contribution and in connecting the two via the westerly jet extension. This unifying understanding of the role of internal variability in CA precipitation provides critical guidance for reducing and communicating uncertainty to inform adaptation planning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications

Redox-driven conductance changes are critical processes in molecular- and coordination-complex-based memristive thin films and devices that are envisioned for neuromorphic technologies, but fundamental mechanisms of conductance switching are not fully understood. Here, we explore charge disproportionation (CD) processes in [Ru II L 2 ](PF 6 ) 2 molecular systems that intrinsically involve interfragment charge transfer (IFCT). Using a combination of ab initio molecular dynamics simulation (AIMD), time-dependent density functional theory (TD-DFT), and density functional theory (DFT) calculations, we investigate the electron transfer mechanisms and the roles of temperature and cell volumetric expansion in facilitating the counterion movements and electronic transitions required for low-cost IFCT and charge redistribution. A detailed analysis of the density of states and TD-DFT calculations highlights that unpaired electrons play a crucial role in low-energy transitions, with the azo (N=N) groups of the ligand serving as the primary sites for electronic transport between molecular fragments, further stabilizing the asymmetric state. Localization of added electrons on azo ligands occurs with negligible change at the Ru centers, supported by atomic volume expansions up to +4.74 bohr 3 , and goes along with a progressive reduction of the HOMO−LUMO gap across redox states, suggesting enhanced conductivity. The TD-DFT analysis reveals a dominant IFCT excitation at 2082.76 nm in the doubly reduced (22) state, while a stabilization energy of 1.20 eV of the asymmetric (13) state relative to the symmetric (22) state is predicted by constrained DFT. Periodic DFT and AIMD simulations emulating a molecular film show that the stabilization of the asymmetric state, relative to a symmetric one, translates in net charge separation values (order of ∼0.33 e) that are strongly linked to increased counterion mobility (average counterion displacements exceeding 0.7 Å per atom during CD events) and the involvement of azo groups in electron redistribution. These findings, which align with previously reported experimental and computational data, provide key insights into the IFCT mechanisms and electronic transport facilitated by azo groups, with important implications for redox-driven memristive and neuromorphic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

IM3 Phase 2 Official Simulations: GCAM-Demeter-SELECT Annualized Land Use and Land Cover, Wood Harvest and Fertilization Data with Dynamic Urbanization Harmonized to CLM Land Definitions at 0.125 Degrees

Annualized land use land cover data, including wood harvest and fertilizer use data from the Global Change Analysis Model (GCAM) downscaled to 0.125 degrees for couping with the Community Land Model (CLM). GCAM here refers to GCAM-USA v5.3.im3 which has an enhanced electricity sector and an updated data system needed to represent regional to local scale dynamics. Data is also harmonized with future urbanization projections from the Spatially-Explicit, Long-term, Empirical City developmenT (SELECT) model. Projections/Data are generated using the demeter land use and land cover downscaling model. Original projections were generated at 0.05 degrees before being aggregared to 0.125 degrees. Projections are available for 8 alternative scenarios. Two versions of final data are included- one with managed forests or harvested forest area per pixel broken out and one with the same aggregated into total forests. Following folders are included: demeter_78_PFT_output:This is the final output of dynamic land use land cover change for 78 PFTs as required by CLM raw_outputs_incl_managed_forest: This is the final output but with managed forests broken out as a different PFT. Essentially a 79th PFT is added. wood_harvest_outputs: Wood harvest output per pixel in gC/m2 fertilization_outputs: Fertilizer use per pixel in gN/m2 Each NetCDF file in each folder represents a projection for a separate year, scenario. Land use outputs are organized as PFT level data saved as subdata. Link to GCAM version used- https://data.msdlive.org/records/yb23g-44274 Link to SELECT documentation -https://www.sciencedirect.com/science/article/pii/S1364815219301707 Link to CLM documentation- - https://www.cesm.ucar.edu/models/clm In case of questions contact- kanishka.narayan@pnnl.gov

GCAM-USA↗
NASA NTRS1995

Low Earth Orbit satellite traffic simulator

This paper describes a significant tool for Low Earth Orbit (LEO) capacity analysis, needed to support marketing, economic, and design analysis, known as a Satellite Traffic Simulator (STS). LEO satellites typically use multiple beams to help achieve the desired communication capacity, but the traffic demand in these beams in usually not uniform. Simulations of dynamic, average, and peak expected demand per beam is a very critical part of the marketing, economic, and design analysis necessary to field a viable LEO system. An STS is described in this paper which can simulate voice, data and FAX traffic carried by LEO satellite beams and Earth Station Gateways. It is applicable world-wide for any LEO satellite constellations operating over any regions. For aeronautical applications to LEO satellites. the anticipates aeronautical traffic (Erlangs for each hour of the day to be simulated) is prepared for geographically defined 'area targets' (each major operational region for the respective aircraft), and used as input to the STS. The STS was designed by Constellations Communications Inc. (CCI) and E-Systems for usage in Brazil in accordance with an ESCA/INPE Statement Of Work, and developed by Analytical Graphics Inc. (AGI) to execute on top of its Satellite Tool Kit (STK) commercial software. The STS simulates constellations of LEO satellite orbits, with input of traffic intensity (Erlangs) for each hour of the day generated from area targets (such as Brazilian States). accumulated in custom LEO satellite beams, and then accumulated in Earth Station Gateways. The STS is a very general simulator which can accommodate: many forms of orbital element and Walker Constellation input; simple beams or any user defined custom beams; and any location of Gateways. The paper describes some of these features, including Manual Mode dynamic graphical display of communication links, to illustrate which Gateway links are accessible and which links are not, at each 'step' of the satellite orbit. In the two Performance Modes, either Channel capacity or Grade Of Service (GOS) for objects (Satellite beams, Gateways, and an entire satellite) are computed respectively by standard traffic table capacity lookup and blocking probability equations. GOS can be input, with number of channels calculated, or number of channels can be input, with GOS calculated. Also described are some of the STS Test Procedure approach and results. AGI plans to make the STS features available through their normal commercial STK products. E-Systems is a co-developer, tester, and user of the STS. The Test Procedure for the STS was prepared by E-Systems, as an independent tester for CCI, to support the CCI delivery of the STS to ESCA, for their customer INPE.

Hoelzel, John↗
NASA NTRS2005

Liquid Between Macromolecules in Protein Crystals: Static Versus Dynamics

Protein crystals are so fragile that they often can not be handled by tweezers. Indeed, measurements of the Young modulus, E, of lysozyme crystals resulted in E approx. equals 0.1 - 1 GPa, the lower figures, 0.1 - 0.5 GPa, being obtained from triple point bending of as-grown and not cross-linked crystals sitting in solution. The bending strength was found to be approx.10(exp -2) E. On the other hand, ultrasound speed and Mandelstam-Raman-Brilloin light scattering experiments led to much higher figures, E approx. equals 2.7 GPa. The lower figures for E were found from static or low frequency crystal deformations measurements, while the higher moduli are based on high frequency lattice vibrations, 10(exp 7) - 10(exp 10) 1/s. The physical reason for the about an order of magnitude discrepancy is in different behavior of water filling space between protein molecules. At slow lattice deformation, the not-bound intermolecular water has enough time to flow from the compressed to expanded regions of the deformed crystal. At high deformation frequencies in the ultra- and hypersound waves, the water is confined in the intermolecular space and, on that scale, behaves like a solid, thus contributing to the elastic crystal moduli. In this case, the reciprocal crystal modulus is expected to be an average of the water protein and water compressibilities (reciprocal compressibilities): the bulk modulus for lysozyme is 26 GPa, for water it is 7 GPa. Anisotropy of the crystal moduli comes from intermolecular contacts within the lattice while the high frequency hardness comes from the bulk of protein molecules and water bulk moduli. These conclusions are based on the analysis of liquid flow in porous medium to be presented.

Chernov, A. A.↗
NASA NTRS2015

Characterization of an In-Situ Ground Terminal via a Geostationary Satellite

In 2015, the Space Communications and Navigation (SCaN) Testbed project completed an S-Band ground station located at the NASA Glenn Research Center in Cleveland, Ohio. This S-Band ground station was developed to create a fully characterized and controllable dynamic link environment when testing novel communication techniques for Software Defined Radios and Cognitive Communication Systems. In order to provide a useful environment for potential experimenters, it was necessary to characterize various RF devices at both the component level in the laboratory and at the system level after integration. This paper will discuss some of the laboratory testing of the ground station components, with a particular focus emphasis on the near-field measurements of the antenna. It will then describe the methodology for characterizing the installed ground station at the system level via a Tracking and Data Relay Satellite (TDRS), with specific focus given to the characterization of the ground station antenna pattern, where the max TDRS transmit power limited the validity of the non-noise floor received power data to the antenna main lobe region. Finally, the paper compares the results of each test as well as provides lessons learned from this type of testing methodology.

Radiation Pattern Analysis↗