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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High and Ultra-High Temperature Reaction Kinetics by Single Nanoparticle Mass Spectrometry

Methodology is presented for non-destructive, optically-detected single nanoparticle (NP) mass spectrometry, with the goal of extracting surface reaction kinetics for single NPs at high temperatures. Methods for determining the NP charge, mass, and temperature as a function of time are discussed, and the data are used to extract both the absolute kinetics for mass change, as well as the efficiencies of the surface processes that cause them. Factors that contribute to the uncertainties in absolute and relative mass determination, and in the resulting kinetic parameters, are discussed. The method allows the NP-to-NP variations in initial reactivity to be measured directly, along with the time evolution of reactivity resulting from NP structural/compositional changes that occur under reaction conditions. The strengths and limitations of single nanoparticle mass spectrometry as a high temperature surface kinetics tool are discussed in the context of sublimation and O2 oxidation kinetics experiments for single hafnium (Hf) NPs at temperatures ranging above 2400 K. The Hf oxidation kinetics are compared to analogous oxidation experiments for silicon, graphite, and carbon black NPs. In all four cases, the oxidation chemistry was dominated by processes that result in net mass loss, and the distinct mechanisms responsible are discussed. All four NPs also eventually passivated, i.e., the efficiencies for oxidative etching decreased by at least two orders of magnitude, relative to the initial efficiencies. Furthermore, the passivation mechanisms, which are quite different for carbon, compared to silicon or hafnium, are discussed. Carbon NP passivation is attributed to structural isomerization leading to fully coordinated, fullerene-like NP surfaces, while for silicon and hafnium, passivation results from delayed formation of an oxide layer, triggered by accumulation of oxygen in the NP sub-surface region.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Critical role of solvation on CC13 porous organic cages for design of porous liquids

Efficient carbon capture requires the design of new materials with high CO 2 selectivity and gas adsorption capacity that can be incorporated into existing industrial processes. Porous liquids (PLs) are promising candidate materials that consist of a nanoporous host and a solvent forming a liquid with permanent porosity based on exclusion of the solvent from the interior of the nanoporous host. Stable PLs are based on solvent-nanoporous host interactions, which can be evaluated through molecular simulations. Here, time- and temperature-dependent density functional theory simulations were performed between four solvents, 2-bromophenol, 4-methylphenol, 2,4-dimethylphenol, and cyclohexanone and the CC13 porous organic cage (POC) as a prototypical PL composition. Overall, minimal reactions occurred in the PL including no changes in the POC structure. Additionally, POC-solvent coordination occurred through interactions of neighboring functional groups such as methyl/bromide and hydroxyl on the solvent molecules with the POC surface. Therefore, the location rather than the number of functional groups on the solvent molecule controls the POC-solvent interactions. Additionally, the POC pore window contracted or expanded up to 8% during solvation, which correlates with the experimental solubility and static solvent-POC binding, where solvents that caused less contraction of the POC pore window increased POC solubility. Finally, these results allow for the design of optimized POC-based PL compositions based on solvent-nanoporous host binding and variation in the pore window during solvation.

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

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

The discovery of high-performing and stable materials for sustainable energy applications is a pressing goal in catalysis and materials science. Understanding the relationship between a material’s structure and functionality is an important step in the process, such that viable polymorphs for a given chemical composition need to be identified. Machine-learning-based surrogate models have the potential to accelerate the search for polymorphs that target specific applications. Herein, we report a readily generalizable active-learning (AL) accelerated algorithm for identification of electrochemically stable iridium oxide polymorphs of IrO 2 and IrO 3 . The search is coupled to a subsequent analysis of the electrochemical stability of the discovered structures for the acidic oxygen evolution reaction (OER). Structural candidates are generated by identifying all 956 structurally unique AB2 and AB3 prototypes in existing materials databases (more than 38000). Next, using an active learning approach, we find 196 IrO 2 polymorphs within the thermodynamic amorphous synthesizability limit and reaffirm the global stability of the rutile structure. We find 75 synthesizable IrO 3 polymorphs and report a previously unknown FeF 3 -type structure as the most stable, termed α-IrO 3 . To test the algorithms performance, we compare to a random search of the candidate space and report at least a 2-fold increase in the rate of discovery. Additionally, the AL approach can acquire the most stable polymorphs of IrO 2 and IrO 3 with fewer than 30 density functional theory optimizations. Analysis of the structural properties of the discovered polymorphs reveals that octahedral local coordination environments are preferred for nearly all low-energy structures. Subsequent Pourbaix Ir–H 2 O analysis shows that α-IrO3 is the globally stable solid phase under acidic OER conditions and supersedes the stability of rutile IrO 2 . Calculation of theoretical OER surface activities reveal ideal weaker binding of the OER intermediates on α-IrO 3 than on any other considered iridium oxide. We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.

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

Bonding and reactivity of isostructural uranyl and neptunyl peroxide phases

Understanding the reactivity of actinide peroxides is critical for predicting the behavior of spent nuclear fuel in radiolytic environments. Herein, we report the synthesis and characterization of a lithium neptunyl(VI) hydroxo peroxo compound (LiNp), which is isostructural to the uranyl analogue (LiU). Single-crystal X-ray diffraction reveals that LiNp contains both [NpO 2 (O 2 ) 3 ] 4- and [NpO 2 (OH) 4 ] 2- units stabilized by Li + and hydrogen bonding and Raman spectroscopy shows systematic redshifts in neptunyl vibrational modes relative to uranyl. DFT calculations highlight the importance of secondary coordination in reproducing vibrational and structural features, but challenges remain with correctly modeling strong sigma donors. Solid-state EPR spectroscopy and DFT confirm superoxide stabilization within LiU and calculations suggest favorability of the analogous radical species in LiNp. Solution state EPR spectroscopy with the radical spin trap 5-tert-butoxycarbonyl-5-methyl-1-pyrroline N-oxide (BMPO) reveal evidence of superoxide in the LiU and LiNp phases and suggests stabilization of superoxide within actinyl triperoxide complexes, forming [AnO 2 (O 2 ) 2 (O) 2 • ] 3- .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Accurate quantification of lattice temperature dynamics from ultrafast electron diffraction of single-crystal films using dynamical scattering simulations

In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. Unfortunately, kinematical models are often inaccurate even for relativistic electron probes, especially for dense, oriented single crystals where strong channeling and multiple scattering effects are present. This article introduces and demonstrates dynamical scattering models tailored for quantitative analysis of UED experiments performed on single-crystal films. As a case study, we examine ultrafast laser heating of single-crystal gold films. Comparison of kinematical and dynamical models reveals the strong effects of dynamical scattering within nm-scale films and their dependence on sample topography and probe kinetic energy. Applying to UED experiments on an 11 nm thick film using 750 keV electron probe pulses, the dynamical models provide a tenfold improvement over a comparable kinematical model in matching the measured UED patterns. Also, the retrieved lattice temperature rise is in very good agreement with predictions based on previously measured optical constants of gold, whereas fitting the Debye–Waller factor retrieves values that are more than three times lower. Altogether, these results show the importance of a dynamical scattering theory for quantitative analysis of UED and demonstrate models that can be practically applied to single-crystal materials and heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Intrinsic thermal expansion and tunability of thermal expansion coefficient in Ni-substituted Co 2 V 2 O 7

Abstract Framework oxide materials are well-known for exhibiting not only negative thermal expansion (NTE), but also demonstrating thermal expansion that can be controlled using composition as a tuning parameter. In this work, we study the intrinsic thermal expansion properties of Co 2 V 2 O 7 , which has shown bulk linear NTE, and attempt to understand how substituting Ni 2+ for Co 2+ will affect the thermal expansion. The isomorphic solid solution is synthesized through solid-state methods and characterized using x-ray diffraction (XRD), diffuse reflectance spectroscopy, and neutron diffraction. The size difference between Ni 2+ and Co 2+ as well as the polyhedral volume of each Co 2+ metal coordination environment in the crystal structure allows Ni 2+ to partially be directed toward one crystallographic site over the other. Variable temperature synchrotron XRD data are employed to understand intrinsic thermal expansion. Across the solid solution, no intrinsic NTE is observed at the microscopic level, yet a degree of tunability in the thermal expansion coefficient with Ni substitution is demonstrated. The disparities between the intrinsic and bulk thermal expansion properties suggest that a morphological mechanism may have resulted in NTE in the bulk.

Materials Science↗
DOE OSTI2023

Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography

The water oxidation reaction in photosystem II (PS II) produces most of the molecular oxygen in the atmosphere, which sustains life on Earth, and in this process releases four electrons and four protons that drive the downstream process of CO 2 fixation in the photosynthetic apparatus. The catalytic center of PS II is an oxygen-bridged Mn 4 Ca complex (Mn 4 CaO 5 ) which is progressively oxidized upon the absorption of light by the chlorophyll of the PS II reaction center, and the accumulation of four oxidative equivalents in the catalytic center results in the oxidation of two waters to dioxygen in the last step. The recent emergence of X-ray free-electron lasers (XFELs) with intense femtosecond X-ray pulses has opened up opportunities to visualize this reaction in PS II as it proceeds through the catalytic cycle. In this review, we summarize our recent studies of the catalytic reaction in PS II by following the structural changes along the reaction pathway via room-temperature X-ray crystallography using XFELs. The evolution of the electron density changes at the Mn complex reveals notable structural changes, including the insertion of O X from a new water molecule, which disappears on completion of the reaction, implicating it in the O—O bond formation reaction. We were also able to follow the structural dynamics of the protein coordinating with the catalytic complex and of channels within the protein that are important for substrate and product transport, revealing well orchestrated conformational changes in response to the electronic changes at the Mn 4 Ca cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Numerical solution for the inviscid supersonic flow in the corner formed by two intersecting wedges.

The inviscid, interference corner flow generated by two intersecting wedges immersed in a supersonic stream is obtained by use of a second-order, shock-capturing, finite-difference approach. The governing equations are solved iteratively in conical coordinates to yield the flow structure consisting of multiple shock and slip surfaces. The numerical results for shock wave and slip surface position and structure, pitot pressure traverses, and surface pressure distributions are compared with experimental data obtained over a wide range of Reynolds numbers. The comparisons show the best agreement with the high Reynolds number (greater than 3,000,000) results for which the boundary layer is turbulent.

Kutler, P.↗
NASA NTRS1978

The Chesapeake Bay Program: An opportunity to use an innovative monitoring technique

The goal of this program is to develop a management system that will protect and preserve the water quality of the Chesapeake Bay by effectively managing its uses and resources. To achieve this goal, three major objectives must be accomplished: (1) Determine what units of government have management responsibility for the environmental quality of the Chesapeake Bay, also to define how such management responsibility can best be structured so that communications and coordination can be improved between the respective units of government, research, educational institutions, concerned groups, and individuals. (2) Assess the principal factors having an adverse impact on the environmental quality of the Chesapeake Bay. Following this assessment and review of ongoing research, direct and coordinate research and abatement programs that will most effectively address these factors, and (3) analyze all environmental sampling data now being collected on the Chesapeake Bay and suggest and undertake methods for improving this data collection, and to establish a continuing capability for collecting storing, analyzing, and disseminating these data.

Mangiaracina, L.↗
NASA NTRS1984

ACTS TDMA network control

This paper presents basic network control concepts for the Advanced Communications Technology Satellite (ACTS) System. Two experimental systems, called the low-burst-rate and high-burst-rate systems, along with ACTS ground system features, are described. The network control issues addressed include frame structures, acquisition and synchronization procedures, coordinated station burst-time plan and satellite-time plan changes, on-board clock control based on ground drift measurements, rain fade control by means of adaptive forward-error-correction (FEC) coding and transmit power augmentation, and reassignment of channel capacities on demand. The NASA ground system, which includes a primary station, diversity station, and master control station, is also described.

Inukai, T.↗
NASA NTRS1984

Generalized bilateral control of robot arms

This paper summarizes the theory of a new form of bilateral or force-reflecting manual control of remote robot (slave) arms. The mathematics of workspace representation, command structure, kinematic and dynamic control coordination required for implementing the new form of generalized bilateral control through computer programs is presented. The paper concludes with a brief description of implementation organization of the new system using a six-degree-of-freedom backdrivable hand controller, a PUMA 560 robot arm and a distributed net of microcomputers organized in two groups: one at the remote work site and one at the control station.

Bejczy, A. K.↗
NASA NTRS1985

A canonical form for nonlinear systems

The conceptions of transformation and canonical form have been much used to analyze the structure of linear systems. A coordinate system and a corresponding canonical form are developed for general nonlinear control systems. Their usefulness is demonstrated by showing that every feedback linearizable system becomes a system with only feedback paths in the canonical form.

Su, R.↗
NASA NTRS1987

Aerodynamically forced vibration analysis of turbomachines

An account is given of theoretical considerations for the determination of turbomachine response under aerodynamic excitation, as in the cases of advanced turboprop rotors with highly swept blades and axial flow compressors. Dynamic response is characterized in terms of the normal modal coordinates of tuned rotating cyclic structures for both rigid and flexible hubs/disks. Implementation of the scheme is in NASTRAN; coriolis and centripetal accelerations are included, together with differential stiffness effects. Analytically predicted vibratory stresses for the blades of two different advanced turboprops are compared to those determined by wind tunnel tests conducted by NASA-Lewis.

Elchuri, V.↗
NASA NTRS1989

A Transient Response Method for Linear Coupled Substructures

A method is presented for determining the transient response of a discrete coordinate model of a linear structural system composed of substructures. The method is applicable to systems consisting of any number of substructures, both determinate and indeterminate interface boundaries, and any topological arrangement of the substructures. The method is simple to implement from a computational point of view because the equations of motion of each of the substructures are solved independently, and the interface boundary compatibility conditions are enforced at each integration time step by a matrix multiplication. The method is demonstrated for a structural system consisting of two beam segments and acted upon by a time dependent force. The numerical results from the demonstration problem validates the accuracy of the method. The application of this method to structural systems with changing interface boundary conditions between substructures is discussed.

Admire, J. R.↗
NASA NTRS1991

Coordination of human upper arm and forearm motion in rapid extensions

In many movements of the upper limb such as reaching, positioning, and displacing the objects, the hand moves smoothly along a uni-directional planar trajectory with a bell-shaped speed profile. Because of variability of the load, gravitational and velocity interaction forces between its segments, the dynamics of the arm during the motion is very complex. Motion of the upper arm and the forearm are coordinated to produce smooth movements despite such complex dynamics. This coordination constitutes an important organizational feature of arm movement. The present paper describes some experimental results related to the above and interprets their role in producing smooth motion of the hand. Trajectories of the right upper limb in vertical plane and the simultaneous muscles' EMG activities were recorded for extensions of various amplitudes under four loads. The forearm trajectories are smooth with bell-shaped speed profiles. The upper arm trajectories may have bimodal speed profiles and three segments, resembling an inverted 'Z.' Segmentation is sharper for the points near the shoulder joint, and is accentuated by load. As one moves from the central points near the shoulder joint to the peripheral points near the hand, the three segments merge and result in smooth curves with single-peaked speed profiles. The three segments have a coherent time course and can be identified rather accurately and non-ambiguously. The observed trajectories and the EMG patterns reveal an effective coordination strategy which utilizes the structure and the dynamics of the moving arm to produce smooth movement.

Nahvi, Mahmood↗
NASA NTRS2005

Robust Load-Sharing Control of Spacecraft Formations

This paper focuses on the design of autonomous and collaborative control strategies to govern the relative distances among multiple spacecraft in formation with no ground intervention. A coordinate load-sharing control structure for formation flying and a methodology to control their dynamic models with slow time-varying and uncertain parameters are the main objectives of this work. The method is applied to a deep space formation example, where the uncertainty in spacecraft fuel masses is also considered.

multi spacecraft↗