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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cyber100 Compass: Quantification of Cybersecurity Risks for Systems Transitioning to High Levels of Renewables (Final Report)

The shift to high levels of renewable deployment will entail a significant re-engineering of the grid. As investors, utilities, customers, and others prepare for clean energy transitions, there is need to understand how restructuring the grid to accommodate renewables will change the attack surface of the grid and accompanying cyber risk. However, today the cyber-physical risks associated with electric grids incorporating high levels of renewable deployment remain largely unknown. The Cyber100 Compass proof-of-concept application attempts to quantify future cyber-physical security risks by combining risk data gathered from subject matter experts (SMEs) with input from system planners about conditions they expect to be true about their electric systems in the future. Users provide data about their organization’s tolerance for risk; the value they place on avoiding the consequences of different cyber events; and conditions that they expect to be true on their systems at some point in the future. The SMEs provide baseline probabilities for different cyber events; the probability that an event will be low-, moderate-, or high-impact; and the amount by which user-identified conditions on their systems will change the likelihood of the cyber events. The application takes both the user and SME input and performs a series of Monte Carlo simulations to arrive at a quantification of risk.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces

Engineering the interfacial distribution of electrolytic ions can aid in modulating the electrocatalyst performance and efficiency. Using a hybrid quantum-classical modeling approach, we describe how predictive tuning of the solution microenvironment on copper can enhance the efficiency of CO 2 reduction (CO 2 R) to C 2 products. We elucidate how competing electrolyte constituents in mixed electrolyte solutions stimulate restructuring of the electrochemical double layer (EDL) and stabilize the OCCO* dimer (* denotes surface adsorbed), with predictions validated in flow reactors using copper gas diffusion electrodes (Cu-GDEs). Furthermore, our findings highlight how molecular-scale electrolyte engineering with informed models of the EDL can be leveraged to tailor CO 2 R activity and selectivity toward C 2 products.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In-situ ion irradiation induced nanograin growth in a spent UO 2 fuel

This study investigates the irradiation-driven evolution of nanograins in the early-stage restructured rim region of medium burnup spent uranium dioxide (UO 2 ) fuel. Transmission electron microscopy (TEM) lamellas prepared from Belgium Reactor 3 (BR-3) fuel were subjected to in-situ 300 keV Xe ion irradiations under varying doses, fluxes, and temperatures to evaluate their effect on the evolution of the nanograins. Our results reveal that the nanograins grow during ion irradiation. Additionally, the growth is most pronounced at elevated temperatures (300 °C), moderate at room temperature, and negligible at cryogenic temperature (−223 °C). This behavior indicates that thermal activation, alongside irradiation effects, is essential to overcome grain boundary pinning by fission gas bubbles, metallic precipitates, and porosity. Furthermore, while nanograins (<200 nm) consistently coarsened under irradiation, larger grains did not undergo further restructuring, which can be attributed to the strong defect annihilation at TEM lamella surfaces combined with the limited electronic stopping power of low energy Xe ions used in this work. These findings highlight the roles of thermal spike effects, defect mobility, and impurity pinning in governing grain evolution in the rim region of spent UO 2 fuel during ion irradiation, providing key insights for predictive models of restructuring and performance of the high burnup nuclear fuel.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Changes in electric field noise due to thermal transformation of a surface ion trap

Here, we aim to illuminate how the microscopic properties of a metal surface map to its electric field noise characteristics. In our system, prolonged heat treatments of a metal film can induce a rise in the magnitude of the electric field noise generated by the surface of that film. We refer to this heat-induced rise in noise magnitude as a thermal transformation. The underlying physics of this thermal transformation process is explored through a series of heating, milling, and electron treatments performed on a single surface ion trap. Between these treatments, 40 Ca + ions trapped 70 μm above the surface of the metal are used as detectors to monitor the electric field noise at frequencies close to 1 MHz. An Auger spectrometer is used to track changes in the composition of the contaminated metal surface. With these tools we investigate contaminant deposition, chemical reactions, and atomic restructuring as possible drivers of thermal transformations.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Anomalous resistivity and the evolution of magnetic field topology

This paper explores the topological restructuring of a force-free magnetic field caused by the hypothetical sudden onset of a localized region of strong anomalous resistivity. It is shown that the topological complexity increases, with the primitive planar force-free field with straight field lines developing field lines that wrap half a turn around each other, evidently providing a surface of tangential discontinuity in the wraparound region. It is suggested that the topological restructuring contributes to the complexity of the geomagnetic substorm, the aurora, and perhaps some of the flare activity on the sun, or other star, and the Galactic halo.

Parker, E. N.↗
DOE OSTI2026

Reconstruction and Dissolution of Copper Catalysts during Electrocatalytic Nitrate Reduction

Copper-based electrocatalysts are widely explored for electrochemical nitrate remediation, yet their stability under operating conditions remains poorly understood. While nanoscale and subnanoscale Cu motifs are known to restructure during the nitrate reduction reaction (NO 3 RR), how these transformations translate into irreversible material loss remains unclear. Here, we quantify Cu dissolution during NO 3 RR as a function of catalyst architecture and electrolyte chemistry using two model systems: single-atom Cu (Cu 1 ) and Cu nanoparticles (Cu NP ). Time-resolved leaching measurements, integrated with in situ X-ray absorption spectroscopy (XAS), reveal measurable Cu loss for both catalysts during NO 3 RR. Dissolution is concentrated at the initiation of electrolysis, coinciding with rapid restructuring, and depends strongly on morphology, with Cu NP consistently exhibiting greater Cu loss than Cu 1 . In situ XAS reveals that Cu 1 forms transient metallic clusters under reduction that largely redisperse upon returning to open-circuit voltage, whereas Cu NP undergoes reduction of an oxidized surface layer accompanied by sustained Cu loss during electrolysis. Notably, the presence of nitrate significantly intensifies restructuring and Cu loss, highlighting the critical role of electrolyte composition. Furthermore, these findings establish a direct link between electrochemical restructuring and Cu dissolution, unveiling electrolyte-dependent interactions as key determinants of catalyst durability in electrochemical nitrate conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Reaction processes at step edges on S-decorated Cu(111) and Ag(111) surfaces: MD analysis utilizing machine learning derived potentials

We report a variety of complexation, reconstruction, and sulfide formation processes can occur at step edges on the {111} surfaces of coinage metals (M) in the presence of adsorbed S under ultra-high vacuum conditions. Given the cooperative many-atom nature of these reaction processes, Molecular Dynamics (MD) simulation of the associated dynamics is instructive. However, only quite restricted Density Functional Theory (DFT)-level ab initio MD is viable. Thus, for M = Ag and Cu, we instead utilize the DeePMD framework to develop machine-learning derived potentials, retaining near-DFT accuracy for the M–S systems, which should have broad applicability. These potentials are validated by comparison with DFT predictions for various key quantities related to the energetics of S on M(111) surfaces. The potentials are then utilized to perform extensive MD simulations elucidating the above diverse restructuring and reaction processes at step edges. Key observations from MD simulations include the formation of small metal–sulfur complexes, especially MS 2 ; development of a local reconstruction at A-steps featuring an S-decorated {100} motif; and 3D sulfide formation. Additional analysis yields further information on the kinetics for metal–sulfur complex formation, where these complexes can strongly enhance surface mass transport, and on the propensity for sulfide formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Precise Identification and Characterization of Catalytically Active Sites on the Surface of γ‐Alumina**

Abstract γ‐alumina is one of the oldest and most important commercial catalytic materials with high surface area and stability. These attributes enabled its use as the first commercial large‐scale heterogeneous catalyst for ethanol dehydration. Despite progress in materials characterization the nature of the specific sites on the surface of γ‐alumina that are responsible for its unique catalytic properties has remained obscure and controversial. By using combined infrared spectroscopy, electron microscopy and solid‐state nuclear magnetic resonance measurements we identify the octahedral, amphoteric (O) 5 Al(VI)‐OH sites on the (100) segments of massively restructured (110) facets on typical rhombus‐platelet γ‐alumina as well as the (100) segments of irrational surfaces (invariably always present in all γ‐alumina samples) responsible for its unique catalytic activity. Such (O) 5 Al(VI)‐OH sites are also present on the macroscopically defined (100) facets of γ‐alumina with elongated/rod‐like geometry. The mechanism by which these sites lose ‐OH groups upon thermal dehydroxylation resulting in coordinatively unsaturated penta‐coordinate Al +3 O 5 sites is clarified. These coordinatively unsaturated penta‐coordinate Al sites produce well‐defined thermally stable Al‐carbonyl complexes. Our findings contribute to the understanding of the nature of coordinatively unsaturated Al sites on the surface of γ‐alumina and their role as catalytically active sites.

Khivantsev, Konstantin↗
DOE OSTI2025

Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli

Amphiphilic monolayers composed of end groups with distinct polar and nonpolar functional groups offer rapid and reversible interfacial adaptation in response to environmental stimuli such as a change in interfacial medium polarity. We have synthesized and characterized a suite of monolayers with functional groups of competing polarity designed to reconfigure their interfacial chemical composition in response to solvent polarity. In these films, the end group is designed to be able to reorient and expose the functional groups that minimize the interfacial free energy between the film and the environment. Using a combination of spectroscopic, computational, and wettability studies, we have investigated the responsive interfacial behavior of different end groups upon exposure to environments with varying polarities. Contact angle measurements across a series of polar and dispersive probe liquids reveal trends that reflect the underlying molecular flexibility and composition. Vibrational sum frequency generation (SFG) spectroscopy and atomistic molecular dynamics (MD) simulations confirm solvent-driven reorientation of the end groups, with restructuring observed at the interface. To quantify these effects, we have developed a surface energy calculation model that incorporates solvent-induced surface rearrangements into the estimations. Our findings reveal a strong dependence of surface energy and switching behavior on the length and flexibility of the functionalities in the end group, which affects the exposure of certain interfacial compositions under different solvents. These results offer new insights into the design of adaptive monolayers and provide a framework for evaluating solvent-responsive surfaces.

functional groups↗
DOE OSTI2021

Precise Identification and Characterization of Catalytically Active Sites on the Surface of γ-Alumina

γ-alumina is one of the oldest and most important commercial catalytic materials with high surface area and stability. These attributes enabled its use as the first commercial large-scale heterogeneous catalyst for ethanol dehydration. Despite progress in materials characterization the nature of the specific sites on the surface of γ-alumina that are responsible for its unique catalytic properties has remained obscure and controversial. By using combined infrared spectroscopy, electron microscopy and solid-state nuclear magnetic resonance measurements we identify the octahedral, amphoteric (O) 5 Al(VI)-OH sites on the (100) segments of massively restructured (110) facets on typical rhombus-platelet γ-alumina as well as the (100) segments of irrational surfaces (invariably always present in all γ-alumina samples) responsible for its unique catalytic activity. Such (O) 5 Al(VI)-OH sites are also present on the macroscopically defined (100) facets of γ-alumina with elongated/rod-like geometry. The mechanism by which these sites lose -OH groups upon thermal dehydroxylation resulting in coordinatively unsaturated penta-coordinate Al +3 O 5 sites is clarified. These coordinatively unsaturated penta-coordinate Al sites produce well-defined thermally stable Al-carbonyl complexes. Overall, our findings contribute to the understanding of the nature of coordinatively unsaturated Al sites on the surface of γ-alumina and their role as catalytically active sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Summary of results indicating the beneficial effects of rotor vortex modification

The possibility of reducing blade-slap noise and high-frequency air loads and of increasing performance by tip air mass injection (TAMI) is investigated. The discussion is limited to two types of TAMI: chordwise injection with air injected at the blade tip in a chordwise direction and spanwise injection with air injected in a spanwise direction. Experimental and analytical results indicate that a properly designed TAMI system can restructure the near field characteristics of a concentrated vortex that trails off the tip of a lifting surface, that the tip vortex is spread by the application of chordwise TAMI, that mixing exists between the injected air mass and the vortex flow which enhances vortex decay, that the net power requirements to implement the system on operational helicopters are within acceptable levels, that maximum drop of noise level reductions of about 25 dB can be achieved, and that a decrease in the drag induced by the tip vortex in a spanwise TAMI system can be obtained by restructuring the vortex as it forms along the airfoil chord and by moving the vortex farther outboard of the tip.

White, R. P., Jr.↗
DOE OSTI2021

Chemical Passivation of Crystalline Si by Al 2 O 3 Deposited Using Atomic Layer Deposition: Implications for Solar Cells

The atomistic-level mechanism for the chemical passivation of the monocrystalline Si (c-Si) surface with thermally annealed Al 2 O 3 was studied using in situ infrared spectroscopy and photoconductance decay measurements. Al 2 O 3 was deposited on high-lifetime, float-zone c-Si substrates using atomic layer deposition (ALD) from trimethylaluminum (TMA), and H 2 O or O 3 . Surface-sensitive attenuated total reflection Fourier transform infrared spectroscopy was used to monitor the c-Si/Al 2 O 3 interface, as well as the bulk of the Al 2 O 3 film during the entire process. Our results show that some surface Si–H bonds are preserved after the ALD of Al 2 O 3 on H-terminated Si. During the annealing step at 400 °C, restructuring occurs at the c-Si/Al 2 O 3 interface to form interfacial SiO x . Isotope labeling was used to differentiate interfacial SiD bonds on the c-Si surface from H incorporated in Al 2 O 3 . Within the sensitivity of our infrared setup (~10 13 cm –2 ), we did not observe any net migration of atomic H or D from Al 2 O 3 to the c-Si/Al 2 O 3 interface. To isolate the effects of chemical and field-effect passivation of Al 2 O 3 thin films, we carried out surface passivation studies on c-Si/SiO 2 /Al 2 O 3 stacks. We also annealed these stacks in different atmospheres to test the influence of annealing atmospheres on the chemical passivation of c-Si by Al 2 O 3 and observed that O 2 -containing atmosphere led to the best surface chemical passivation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Integrating static PRA information with risk informed safety margin characterization (RISMC) simulation methods

The overall objective of the project was to develop a computationally feasible and user-friendly mechanized process to integrate traditional probabilistic risk assessment (PRA) and dynamic PRA (DPRA) results. Starting with the systematic identification of items in an existing PRA that need dynamic augmentation, the project used a generic 4-loop pressurized reactor (PWR) and 3-loop PWR as example plants. Station blackout (SBO) and large break loss of coolant accident SBLOCA) were selected as the example initiating events. Using the traditional event-tree (ET)/fault-tree (FT) methodology augmented by dynamic evet tree approach, the potential consequences of the initiating events were simulated with RELAP-3D and MELCOR/RASCAL codes to cover Level 1 through Level 3 of PRA. RAVEN and ADAPT software were used to generate Level 1 simulations with RELAP-3D and Level 2/3 simulations with MELCOR (Level 2)/RASCAL (Level 3), respectively. Example branching conditions (BCs) for SBO included AC power recovery time, valve repair failure time, reactor coolant pump leak time/break size and emergency power supply duration to a total of 9. Example BCs for LOCA included off-site power recovery time, diesel generator power recovery time, auxiliary feed water system operation time, safety relief valve failure to open upon demand, reactor coolant pump seal break time and size to a total of 21. Each RELAP-3D simulation (9,587 scenarios) was labelled OK or Core Damage based on the maximum allowed peak clad temperature (2,100oF). Each MELCOR simulation (4610 scenarios) was labeled as Bin over 10rem or Bin 0-10rem based on the dose at the site boundary. The scenarios were clustered based on the criteria above using the mean shift methodology. Classical PRA (CPRA) and DPRA results were compared to identify the ET sequences that need DPRA augmentation. Several approaches were proposed for the incorporation of these sequences into CPRA using clustering with the mean shift methodology, restructuring the CPRA ETs by adding new BCs/sequences, and using the concept of a limit surface. Procedures for decision making regarding the possible consequences of an initiating event (e.g. core damage or not, site evacuation or not) were developed using a convolutional neural network (CNN), a recurrent neural network (RNN) and a transformer neural network (TNN). The project has led to two PhD degrees, three archival journal papers and five refereed conference proceedings.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Self-Patterning Tetrathiafulvalene Crystalline Films

Tetrathiafulvalene (TTF) crystals grown from the melt are organized as spherulites in which helicoidal fibrils growing radially from the nucleation center twist in concert with one another. Alternating bright and dark concentric bands are apparent when films are viewed between crossed polarizers, indicating an alternating pattern of crystallographic faces exposed at the film surface. Band-dependent reorganization of the TTF crystals was observed during exposure to methanol vapor. Crystalline growth appears on bright bands at the expense of the dark bands. After a 24 h period of exposure to methanol vapor, the original spherulites were completely restructured, and the films comprise isolated, concentric circles of crystallites whose orientations are determined by the initial TTF crystal fibril orientation. While the surface of these outgrowths appears faceted and smooth, cross-sectional SEM images revealed a semiporous inner structure, suggesting solvent-vapor-induced recrystallization. Collectively, these results show that crystal twisting can be used to rhythmically redistribute material. Crystal twisting is a common and often controllable phenomenon independent of molecular or crystal structure and therefore offers a generalizable path to spontaneous pattern formation in a wide range of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm + ][BF 4 - ] and [BMIm + ][TFSI - ] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Decennial Specialists' Meeting on Rotorcraft Dynamics, 2nd, Moffett Field, CA, November 7-9, 1984, Proceedings

Various papers on helicopter rotor technology are presented. The subjects considered include: ground resonance analysis using a substructure modelling approach, aerolastic stability of a bearingless rotor, experimentally determined flutter from two and three-bladed model bearingless rotors in hover, lifting surface theory for a helicopter rotor in forward flight, aeroelastic considerations for torsionally soft rotors, and restructuring of a rotor analysis program. Also discussed are: dynamic inflow and its effect on experimental correlations, flap-lag-torsion instability in forward flight, dynamic stability of a bearingless circulation control rotor blade in hover, dynamic response characteristics of a circulation control rotor model pneumatic system, the relations between vibratory loads and airframe vibrations, coupled rotor body vibrations with in-plane degrees of freedom, helicopter vibration reduction concepts.

Source record↗
NASA NTRS1985

Solution adaptivity using a triangular mesh

Solution adaptivity is discussed first from a general perspective and then from the specific viewpoint of triangular meshes. The use of a general connectivity triangular mesh is emphasized. The development of monitor surfaces and their geometric properties is discussed. Mesh point movement is addressed, as is the dynamic restructuring of the connectivity pattern among moving modes. Changes in the number of mesh nodes to obtain suitable refinement for a physical simulation is examined, and the use of locally regular structures to offset the data structure limitation of a general connectivity triangular mesh and thus to obtain an enhanced range of application is considered. To illustrate the basic features of the adaptive triangular mesh strategy, an application to the study of plasma equilibrium is briefly considered.

Eiseman, P. R.↗
NASA NTRS1986

Simulation results of automatic restructurable flight control system concepts

The restructurable flight control system (RFCS) described by Weiss et al. (1986) is reviewed, and several results of an extensive six degrees of freedom nonlinear simulation of several aspects of this system are reported. It is concluded that the nontraditional use of standard control surfaces in a nominal feedback control system to spread control authority among many redundant control elements provides a significant amount of fault tolerance without any use of restructuring techniques. The use of new feedback gains alone following a failure can provide significantly improved recovery as long as the control elements remain within their travel limits and as long as uncertainty about the failure identity is properly handled. The use of the feed-forward trim solution in conjunction with redesigned feedback gains allows recovery to take place even when significant control saturation occurs.

Weiss, J. L.↗