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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Enhancing perovskite electrocatalysis through synergistic functionalization of B-site cation for efficient water splitting

The family of perovskite oxides is a promising class of catalysts for diverse energy conversion processes including water splitting. In this work, a facile two-step manipulation (in-situ exsolution and post-sulfurization) strategy was proposed and applied to LaCo 0.2 Fe 0.8 O 3 (LCF) perovskite parent, through which, the electronic state, spatial immersion and intrinsic activity of B-site cobalt (Co) were stepwise tuned at nanoscale proximity accordingly (i.e., lattice Co ions segregated Co 0 → embedded CoS 2 ). Impressively, the as-prepared catalyst (S-LCF) obtains an emergent oxygen deficient microstructure seamlessly pinned with uniformly distributed CoS 2 nanoparticles (NPs), which demonstrates enhanced performance toward both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), and shows good stability in overall water splitting. The density functional theory (DFT) calculations illustrate the optimized metal-oxygen covalency and hydrogen adsorption Gibbs free energy (Δ G H *) on S-LCF, which further buttresses the prominence of our B-site cation engineering tactics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗
NASA NTRS1999

Coarsening in Solid-Liquid Mixtures Studied on the Space Shuttle

Ostwald ripening, or coarsening, is a process in which large particles in a two-phase mixture grow at the expense of small particles. It is a ubiquitous natural phenomena occurring in the late stages of virtually all phase separation processes. In addition, a large number of commercially important alloys undergo coarsening because they are composed of particles embedded in a matrix. Many of them, such as high-temperature superalloys used for turbine blade materials and low-temperature aluminum alloys, coarsen in the solid state. In addition, many alloys, such as the tungsten-heavy metal systems, coarsen in the solid-liquid state during liquid phase sintering. Numerous theories have been proposed that predict the rate at which the coarsening process occurs and the shape of the particle size distribution. Unfortunately, these theories have never been tested using a system that satisfies all the assumptions of the theory. In an effort to test these theories, NASA studied the coarsening process in a solid-liquid mixture composed of solid tin particles in a liquid lead-tin matrix. On Earth, the solid tin particles float to the surface of the sample, like ice in water. In contrast, in a microgravity environment this does not occur. The microstructures in the ground- and space-processed samples (see the photos) show clearly the effects of gravity on the coarsening process. The STS-83-processed sample (right image) shows nearly spherical uniformly dispersed solid tin particles. In contrast, the identically processed, ground-based sample (left image) shows significant density-driven, nonspherical particles, and because of the higher effective solid volume fraction, a larger particle size after the same coarsening time. The "Coarsening in Solid-Liquid Mixtures" (CSLM) experiment was conducted in the Middeck Glovebox facility (MGBX) flown aboard the shuttle in the Microgravity Science Laboratory (MSL-1/1R) on STS-83/94. The primary objective of CSLM is to measure the temporal evolution of the solid particles during coarsening.

Caruso, John J.↗
NASA NTRS1992

Radiative transfer theory for polarimetric remote sensing of pine forest

The radiative transfer theory is applied to interpret polarimetric radar backscatter from pine forest with clustered vegetation structures. The scattering function of each cluster is calculated by incorporating the phase interference of scattered fields from each component. The resulting phase matrix is used in the radiative transfer equations to evaluate the polarimetric backscattering coefficients from random medium layers embedded with vegetation clusters. Upon including multiscale structures (trunks, primary and secondary branches, and needles), polarimetric radar responses from pine forest for different frequencies and looking angles are interpreted and simulated. Preliminary results are shown to be in good agreement with the measured backscattering coefficients at the Landes maritime pine forest during the MAESTRO-1 experiment.

Hsu, C. C.↗
DOE OSTI2026

Residual symmetries and scalar multiplet vacuum alignment in non-Abelian flavour models

We demonstrate that, upon minimizing a renormalizable, single-scalar potential invariant under a non-Abelian symmetry, special orientations in the associated vacuum alignment of the scalar multiplet correspond to the preservation of a discrete residual flavour symmetry in the broken phase of the theory. Conversely, we show that these special scalar alignments are perturbed when additional Lagrangian operators (e.g. renormalizable, multi-flavon operators and/or effective, higher-dimensional operators) are present that break said residual symmetry, leading to a vacuum reorientation and phenomenological consequences. We therefore construct a one-to-one correspondence principle between broken residual symmetries and vacuum alignment corrections, providing a mechanism to identify (and correct) a subtle but persistent form of phenomenologically relevant fine-tuning embedded in — but often ignored by — most successful non-Abelian flavour models. We first establish this correspondence in a set of toy models based on the S4 permutation symmetry, and then apply the lessons learned to the more realistic A4 Altarelli-Feruglio and ∆(27) Universal Texture Zero models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

On the Sensitivity to Density-Functional Approximations for CO Binding Energies of Single-Atom Catalysts in Nitrogen-Doped Graphene

Density functional theory (DFT) methods are the working horse in screening new catalytic materials. They are widely used to predict trends in binding energies, which are then used to compare the activity of different materials. Here, the binding strength of CO is an important descriptor to the CO 2 reduction catalytic activity of the single transition metal atoms embedded on nitrogen-doped graphene (TM/NG). In this work, however, we show that CO binding strengths in different TM/NG has very different sensitivity to DFT methods. Specifically, Fe/NG CO binding energy changes dramatically with the percentage of exact exchange in the functional; Co/NG does less so, while Ni/NG nearly has no change. Such varying behaviors is a direct result of different local spin configurations, similar to the performance of DFT methods for metal porphyrin complexes. Therefore, caution should be exercised when using DFT binding energies for quantitative predictions in TM/NG single atom catalysis.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Hierarchical Model-Free Transactive Control of Building Loads to Support Grid Services

Residential buildings consume 4.4 quads of electricity annually, approximately 37% of the total electricity consumption in the United States. This represents a vast resource that can be used for demand management and other ancillary services. This project aims to develop a robust, scalable hierarchical transactional control mechanism incorporating elements of model-free control (MFC) and game theory to harness buildings to provide ancillary services to the grid. This approach is being taken to address the challenges of incorporating traditional transactional control schemes into existing buildings. The challenges include small individual building sizes requiring aggregation of many buildings, unpredictable energy usage that makes model identification difficult, and satisfying the sensitive occupant comfort constraints. In the proposed approach, by separating the control mechanism into two layers above and below the load aggregator, MFC can be used below the aggregator to modulate flexible building loads in response to pricing signals with guaranteed performance. This allows the burden of identifying an accurate model of the system to be shifted to the above-aggregator layer, where fluctuations in individual building usage have less impact on predicted building system behavior. Game theory concepts can then be used to determine pricing curves and control signals among regional aggregators. Managing this control in a game-theoretic approach will allow us to build in financial incentives that increase customer engagement. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable on small, embedded devices. In a broader sense, developing a strategy capable of effectively incorporating residential and small commercial buildings will allow greater throughput of existing and emerging grid services in addition to future transactive energy grid management methods. Using MFC within a hierarchical control architecture will allow the shifting of existing forecasting challenges to an aggregate level, where dynamics are slower and more predictable. This will enable a smooth interface between the grid services requests of utilities and the reliable control required by participating buildings. MFC, which supports distributed control architecture, permits a scalable solution that can be deployed to neighborhood-size systems as well as individual buildings. This project focuses on three objectives: (1) developing the mathematical framework, algorithm toolkit, and software toolset of the two-layer transactive control testbed; (2) developing a scalable solution for application over many residential and small-size commercial buildings with sparse distributed communication; and (3) field testing and implementation on hardware of the control strategies developed in the previous two objectives. The research and development activities are focused and designed to be impactful within the relevant 2025 targets timeframe. An open-source control framework for exploiting variability and dispatchability of building loads will be delivered as the outcome of the project. This capability enables greater participation of loads in electricity markets and ancillary services that are both useful for the utility and financially beneficial for building owners.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1984

Application of a full potential method for computation of three-dimensional supersonic flows

A nonlinear aerodynamic analysis technique based on the full potential equation in conservative form has been modified to permit treatment of supersonic flows with embedded subsonic regions (typically near the fuselage-canopy juncture and the wing leading edge). Solution procedures for the equations do not require any specific form of geometry or physical grid system. This results in the capability to analyze easily very complex geometries provided the posed problem lies within the isentropic restrictions of the full potential theory. Characteristic signal propagation theory is used to monitor the type dependent flow and a conservative switching scheme is employed to transition from the supersonic marching algorithm to a subsonic relaxation procedure and vice versa. An implicit approximate factorization scheme is used to solve the finite-difference equations. These modifications now permit analysis of fully three-dimensional flowfields including the interference effects due to lifting surface wakes. Improved grid generation capability allows analysis of complete complex aircraft geometries (fuselage, wing, tail, wing wake, and tail wake). Results are presented showing very good correlations with experimental surface pressure data and aerodynamic force data at both design and off-design operating points. Configurations examined include several waverider concepts, an arrow wing-body with wake, an advanced tactical fighter concept, and a fighter forebody-canard configuration.

Jones, K. M.↗
NASA NTRS1983

Modes of inter-hemispheric wave propagation

Attention is given to observations made in connection with the First GARP (Global Atmospheric Research Program) Global Experiment (FGGE), taking into account the average 200 mb zonal wind for two periods during the First Special Observing Period of FGGE, and the 200 mb velocity potential. The meridional linkages implied in the observations involve sources south of 15 deg N, and the most active extratropical patterns are collocated with regions of tropical easterlies. The possibility is investigated that the theory of reduced Rossby wave propagation through easterlies is not sufficiently general to cover the considered observations, taking into account a shallow water model. It is found that the meridional interactions cannot be associated with Rossby waves because these waves connot be generated in the regions of zero absolute vorticity gradient within which the forcing is embedded.

Paegle, J.↗
NASA NTRS1992

Embedding impedance approximations in the analysis of SIS mixers

Future millimeter-wave radio astronomy instruments will use arrays of many SIS receivers, either as focal plane arrays on individual radio telescopes, or as individual receivers on the many antennas of radio interferometers. Such applications will require broadband integrated mixers without mechanical tuners. To produce such mixers, it will be necessary to improve present mixer design techniques, most of which use the three-frequency approximation to Tucker's quantum mixer theory. This paper examines the adequacy of three approximations to Tucker's theory: (1) the usual three-frequency approximation which assumes a sinusoidal LO voltage at the junction, and a short-circuit at all frequencies above the upper sideband; (2) a five-frequency approximation which allows two LO voltage harmonics and five small-signal sidebands; and (3) a quasi five-frequency approximation in which five small-signal sidebands are allowed, but the LO voltage is assumed sinusoidal. These are compared with a full harmonic-Newton solution of Tucker's equations, including eight LO harmonics and their corresponding sidebands, for realistic SIS mixer circuits. It is shown that the accuracy of the three approximations depends strongly on the value of omega R(sub N)C for the SIS junctions used. For large omega R(sub N)C, all three approximations approach the eight-harmonic solution. For omega R(sub N)C values in the range 0.5 to 10, the range of most practical interest, the quasi five-frequency approximation is a considerable improvement over the three-frequency approximation, and should be suitable for much design work. For the realistic SIS mixers considered here, the five-frequency approximation gives results very close to those of the eight-harmonic solution. Use of these approximations, where appropriate, considerably reduces the computational effort needed to analyze an SIS mixer, and allows the design and optimization of mixers using a personal computer.

Kerr, A. R.↗
DOE OSTI2021

Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study

We know that actinide molten salts represent a class of important materials in nuclear energy. Understanding them at a molecular level is critical to proper and optimal design of relevant technological applications. Yet, owing to the complexity of electronic structure due to the 5f orbitals, computational studies of heavy elements in condensed phases using ab initio potentials to study the structure and dynamics of these elements embedded in molten salts are difficult. This lack of efficient computational protocols makes it difficult to obtain information on properties that require extensive statistical sampling like transport. To tackle this problem, we adopted a machine-learning approach to study ThCl 4 -NaCl and UCl 3 -NaCl binary systems. The machine-learning potential, with the density functional theory accuracy, allows us to obtain long molecular dynamics trajectories (ns) for large systems (10 3 atoms) at a considerably low computing cost, thereby efficiently gaining information about their bonding structures, thermodynamics, and dynamics at a range of temperature. We observed a considerable change in the coordination environments of actinide elements and their characteristic coordination-sphere lifetime. Our study also suggests that actinides in molten salts may not follow well known entropy-scaling laws.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Dynamical moment fragmentation in the all-in all-out pyrochlore Nd 2 ⁢Sn 2⁢ O 7

We report single crystal neutron spectroscopy and bulk characterization on hydrothermally grown Nd 2 Sn 2 O 7 , revealing magnetic moment fragmentation embedded within the all-in–all-out ordered state. The spectra reveal a nearly flat band with pinch-point momentum dependence accompanied by dispersive branches that produce half-moon features across multiple Brillouin zones. These defining signatures are captured quantitatively by a minimal dipolar-octupolar spin Hamiltonian, demonstrating excellent agreement between experiment and theory. The higher flat-mode energy helps account for the absence of dynamical interference in prior μSR studies, while the lack of any photon-like excitation imposes strict constraints on the proposed Coulombic antiferromagnet scenario. Furthermore, our results extend moment fragmentation to Nd 2 Sn 2 O 7 and identify it as a clean, tractable platform for quantitative exploration of emergent gauge field physics in frustrated magnets.

DC susceptibility measurements↗
NASA NTRS1972

Boiling inception in trichlorotrifluoroethane during forced convection at high pressures

The inception of bubbles during forced convection was studied experimentally by using trichlorotrifluoroethane (R-113 or Freon-113). The experiments were performed in a rectangular channel, 12.7 x 9.5 mm in cross section. Heating was from a 3.2 mm wide strip embedded in the longer side of the channel. The pressures studied ranged from 3.6 to 20.7 bar, mass velocities from 700 to 600 kg/sq m/sec, and inlet subcoolings from 26 to 97 C. Photographs of the flow were used to determine when bubbles first appeared on the heated surface. These data were compared with wall temperature measurements and inception theories. A reasonable method for calculating the complete boiling curve was found to agree with these results.

Dougall, R. S.↗
NASA NTRS1976

Acoustic radiation from sources convected at transonic speeds

Each supersonic jet contains a long segment of transonic flow, and it is known through acoustic experiments that the strongest noise production region is embedded in this segment. The linearized convected wave equation breaks down in the transonic regime and a nonlinear equation must be used. Amplitude, directivity, and the transonic similarity rule for noise radiation can be established through proper matching of the displacement amplitude between the source and the wave field. This paper is a first step towards establishing a general theory of transonic aeroacoustics.

Pao, S. P.↗
NASA NTRS1984

Angular momentum transfer by gravitational torques and the evolution of binary protostars

The efficiency of angular momentum transport by gravitational torques is investigated semianalytically for two idealized models. The first model, a rotating ellipsoid embedded within another ellipsoid, is compared with numerical results for the fission instability of a radpidly-rotating polytrope. The fission instability is aborted by the rapid transfer of angular momentum outward by gravitational torques. The global rates of angular momentum transfer by gravitational torques in rotating gas clouds such as the presolar nebula are shown to be comparable to the rates assumed to be appropriate for transfer by turbulent stresses. The second model is a binary system embedded within a rotating ellipsoid. The binary orbital angular momentum decreases significantly when the phase angle with the ellipsoid is constant; the binary separation may then decrease by a factor of 100 within about an orbital period. For a variable phase angle, little secular loss of orbital angular momentum occurs. Binaries which form in the isothermal regime of the theory of hierarchical fragmentation will not undergo orbital decay, whereas very close binaries composed of nonisothermal fragments may decay and merge into single objects.

Boss, A. P.↗
DOE OSTI2026

Substrate-Directed Underlayer Growth of Bilayer MoS 2 Revealed by Mo Isotope Labeling

Direct control over the vertical formation sequence and stacking registry in van der Waals (vdW) bilayers is essential for device performance and moiré engineering yet difficult to resolve unambiguously with conventional probes. Here, we use Mo isotope labeling in a two-step chemical vapor deposition process to synthesize bilayer MoS 2 and trace its vertical formation on common substrates. By combining site-selective laser thinning, Raman spectroscopy, time-of-flight secondary ion mass spectrometry, and atomic-resolution scanning transimission electron microscopy (STEM), we find a clear substrate dependence: on SiO 2 /Si, the second layer nucleates and grows beneath the first (underlayer), whereas on sapphire, it forms on top (overlayer). Density functional theory indicates that a larger equilibrium interfacial separation and weaker MoS 2 –substrate interactions on amorphous SiO 2 permit confined interfacial diffusion and underlayer nucleation, whereas stronger interactions and smaller separations on sapphire favor overlayer growth. On SiO 2 , confined epitaxy templates commensurate 2H, 3R, and mixed bilayers, as confirmed by second harmonic generation spectroscopy and STEM. During underlayer coalescence, embedded mirror-twin grain boundaries stitch atomically sharp 2H|3R junctions via alternating 4|8 ring motifs. Molecular-dynamics simulations reveal that these alternating 4|8 motifs accommodate interlayer vdW coupling and locally modulate the stacking registry. These results provide mechanistic insight into confined epitaxial growth and establish isotope labeling as a powerful probe of two-dimensional materials synthesis.

MoS2↗
DOE OSTI2023

Methane Partial Oxidation over Multifunctional 2-D Materials

The objective of this research is to design, synthesize, and evaluate highly selective, active, and stable multifunctional catalysts for the low temperature (< 500 Kelvin (K)) partial oxidation of methane to methanol (MTM) with molecular oxygen: CH 4 (g) + $\frac{1}{2}$O 2 (g) → CH 3 OH(g). Methane, the primary component of natural gas, is a source of energy and economic growth as well as an environmental concern. Recent developments in horizontal drilling and enhanced extraction methods have resulted in production of an estimated 62.4 trillion m 3 of ‘stranded’, or uneconomic, natural gas. Uneconomical natural gas is often flared or vented at remote oil production sites. Leaked, flared, and/or vented gas represents a "lost opportunity”, and this research project aims to maximize the value of the resource. Conventional catalysts for MTM suffer from low methanol selectivity since they exhibit ~0.55 eV higher barrier for C-H bond activation of methane compared to methanol. Without breaking these scaling relations, methanol oxidation is orders of magnitude faster than methane oxidation and it is very challenging to envision a process with economically viable single-pass yield. Here, we chose to investigate single-atom catalysts embedded and stabilized in two-dimensional materials such as graphene (GR) and "supported" on Group VIII and IB transition metals such as nickel. The electronic atomic monolayer-metal support interaction (EAMSI) present in these systems could promote methanol selectivity by breaking the scaling relations of the C-H bond activation of methane and methanol. A density functional theory (DFT) based computational study focused on predicting families of GR-based catalysts that could be active and selective for MTM. The catalyst systems predicted by the computational study were synthesized and evaluated for the gas phase MTM under relevant conditions. Unfortunately, the experimental activity and selectivity was lower than computationally predicted. The origin for the discrepancy is likely related to difficulties in synthesizing single atom catalysts in a threecomponent catalyst system at high density and with high selectivity. Future work in our groups is thus focused on reducing the system complexity to a two-component catalyst system. Finally, a techno-economic analysis (TEA) was also conducted to identify critical bottlenecks that inhibit future commercialization.

03 NATURAL GAS↗
NASA NTRS2011

Crater Flux Transfer Events: Highroad to the X Line?

We examine Cluster observations of a so-called magnetosphere crater FTE, employing data from five instruments (FGM, CIS, EDI, EFW, and WHISPER), some at the highest resolution. The aim of doing this is to deepen our understanding of the reconnection nature of these events by applying recent advances in the theory of collisionless reconnection and in detailed observational work. Our data support the hypothesis of a stratified structure with regions which we show to be spatial structures. We support the bulge-like topology of the core region (R3) made up of plasma jetting transverse to reconnected field lines. We document encounters with a magnetic separatrix as a thin layer embedded in the region (R2) just outside the bulge, where the speed of the protons flowing approximately parallel to the field maximizes: (1) short (fraction of a sec) bursts of enhanced electric field strengths (up to approximately 30 mV/m) and (2) electrons flowing against the field toward the X line at approximately the same time as the bursts of intense electric fields. R2 also contains a density decrease concomitant with an enhanced magnetic field strength. At its interface with the core region, R3, electric field activity ceases abruptly. The accelerated plasma flow profile has a catenary shape consisting of beams parallel to the field in R2 close to the R2/R3 boundary and slower jets moving across the magnetic field within the bulge region. We detail commonalities our observations of crater FTEs have with reconnection structures in other scenarios. We suggest that in view of these properties and their frequency of occurrence, crater FTEs are ideal places to study processes at the separatrices, key regions in magnetic reconnection. This is a good preparation for the MMS mission.

Farrugia, C. J.↗