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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Unveiling Highly Sensitive Active Site in Atomically Dispersed Gold Catalysts for Enhanced Ethanol Dehydrogenation

Developing a desirable ethanol dehydrogenation process necessitates a highly efficient and selective catalyst with low cost. Herein, we show that the “complex active site” consisting of atomically dispersed Au atoms with the neighboring oxygen vacancies (Vo) and undercoordinated cation on oxide supports can be prepared and display unique catalytic properties for ethanol dehydrogenation. The “complex active site” Au-Vo-Zr 3+ on Au 1 /ZrO 2 exhibits the highest H 2 production rate, with above 37,964 mol H 2 per mol Au per hour (385 g H 2 $g^{-1}_{Au}$ h -1 ) at 350 °C, which is 3.32, 2.94 and 15.0 times higher than Au 1 /CeO 2 , Au 1 /TiO 2 , and Au 1 /Al 2 O 3 , respectively. Combining experimental and theoretical studies, we demonstrate the structural sensitivity of these complex sites by assessing their selectivity and activity in ethanol dehydrogenation. Our study sheds new light on the design and development of cost-effective and highly efficient catalysts for ethanol dehydrogenation. Fundamentally, atomic-level catalyst design by colocalizing catalytically active metal atoms forming a structure-sensitive “complex site”, is a crucial way to advance from heterogeneous catalysis to molecular catalysis. In conclusion, our study advanced the understanding of the structure sensitivity of the active site in atomically dispersed catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ionic Liquid Sheath Stabilizes Atomically Dispersed Reduced Graphene Aerogel‐Supported Iridium Complexes during Ethylene Hydrogenation Catalysis

Abstract An atomically dispersed reduced graphene aerogel (rGA)‐supported iridium catalyst having reactive ethylene ligands was synthesized at an iridium loading of 9.9 wt % and coated with an ionic liquid, 1‐ethyl‐3‐methylimidazolium acetate ([EMIM][OAc]). Continuous‐scan X‐ray absorption spectra demonstrated that the iridium remained site‐isolated in flowing equimolar C 2 H 4 and H 2 during a temperature ramp to 100 °C. The data further showed the lack of detectable iridium aggregation when the feed was H 2 ‐rich or even pure H 2 at 100 °C. An Arrhenius plot determined for ethylene hydrogenation catalysis with the sample in flowing equimolar ethylene and hydrogen showed no variation in the apparent activation energy at temperatures up to 100 °C, confirming that the active sites remained intact at the higher temperatures. The results point to opportunities for overcoming the stability limitations of atomically dispersed supported noble metal catalysts by choice of electron‐donor supports and ionic liquid sheaths.

Kurtoğlu‐Öztulum, Samira F.↗
DOE OSTI2016

Selective Aerobic Oxidation of Alcohols over Atomically-Dispersed Non-Precious Metal Catalysts

Catalytic oxidation of alcohols often requires the presence of expensive transition metals. We show that earth-abundant Fe atoms dispersed throughout a nitrogen-containing carbon matrix catalyze the oxidation of benzyl alcohol and 5-hydroxymethylfurfural by O 2 in the aqueous phase. Furthermore, the activity of the catalyst can be regenerated by a mild treatment in H 2 . An observed kinetic isotope effect indicates that β-H elimination from the alcohol is the kinetically relevant step in the mechanism, which can be accelerated by substituting Fe with Cu. Dispersed Cr, Co, and Ni also convert alcohols, demonstrating the general utility of metal–nitrogen–carbon materials for alcohol oxidation catalysis. Oxidation of aliphatic alcohols is substantially slower than that of aromatic alcohols, but adding 2,2,6,6-tetramethyl-1-piperidinyloxy as a co-catalyst with Fe can significantly improve the reaction rate.

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

The arbitrary‐order virtual element method for linear elastodynamics models: convergence, stability and dispersion‐dissipation analysis

Abstract We design the conforming virtual element method for the numerical approximation of the two‐dimensional elastodynamics problem. We prove stability and convergence of the semidiscrete approximation and derive optimal error estimates under h ‐ and p ‐refinement in both the energy and the L 2 norms. The performance of the proposed virtual element method is assessed on a set of different computational meshes, including nonconvex cells up to order four in the h ‐refinement setting. Exponential convergence is also experimentally observed under p ‐refinement. Finally, we present a dispersion‐dissipation analysis for both the semidiscrete and fully discrete schemes, showing that polygonal meshes behave as classical simplicial/quadrilateral grids in terms of dispersion‐dissipation properties.

Antonietti, Paola F.↗
DOE OSTI2015

Multiple dynamic regimes in colloid-polymer dispersions: New insight using X-ray photon correlation spectroscopy

We present an X-ray photon correlation spectros- copy (XPCS) study of dynamic transitions in an anisotropic colloid-polymer dispersion with multiple arrested states. The results provide insight into the mechanism for formation of repulsive glasses, attractive glasses, and networked gels of col- loids with weakly adsorbing polymer chains. In the presence of adsorbing polymer chains, we observe three distinct regimes: a state with slow dynamics consisting of finite particles and clusters, for which interparticle interactions are predominantly repulsive; a second dynamic regime occurring above the satu- ration concentration of added polymer, in which small clusters of nanoparticles form via a short-range depletion attraction; and a third regime above the overlap concentration in which dynamics of clusters are independent of polymer chain length. The observed complex dynamic state diagram is primarily gov- erned by the structural reorganization of a nanoparticle cluster and polymer chains at the nanoparticle-polymer surface and in the concentrated medium, which in turn controls the dynamics of the dispersion

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dispersion-enhanced sequential batch sampling for adaptive contour estimation

In computer simulation and optimal design, sequential batch sampling offers an appealing way to iteratively stipulate optimal sampling points based upon existing selections and efficiently construct surrogate modeling. Nonetheless, the issue of near duplicates poses tremendous quandary for sequential learning. It refers to the situation that selected critical points cluster together in each sampling batch, which are individually but not collectively informative towards the optimal design. Near duplicates severely diminish the computational efficiency as they barely contribute extra information towards update of the surrogate. To address this issue, we impose a dispersion criterion on concurrent selection of sampling points, which essentially forces a sparse distribution of critical points in each batch, and demonstrate the effectiveness of this approach in adaptive contour estimation. Specifically, we adopt Gaussian process surrogate to emulate the simulator, acquire variance reduction of the critical region from new sampling points as a dispersion criterion, and combine it with the modified expected improvement (EI) function for critical batch selection. The critical region here is the proximity of the contour of interest. This proposed approach is vindicated in numerical examples of a two-dimensional four-branch function, a four-dimensional function with a disjoint contour of interest and a time-delay dynamic system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dispersed Nickel Phthalocyanine Molecules on Carbon Nanotubes as Cathode Catalysts for Li-CO 2 Batteries

The Li-CO 2 battery has great potential for both CO 2 utilization and energy storage, but its practical application is limited by low energy efficiency and short cycle life. Efficient cathode catalysts are needed to address this issue. Herein, this work reports on molecularly dispersed electrocatalysts (MDEs) of nickel phthalocyanine (NiPc) anchored on carbon nanotubes (CNTs) as the cathode catalyst for Li-CO 2 batteries. The dispersed NiPc molecules efficiently catalyze CO 2 reduction, while the conductive and porous CNTs networks facilitate CO 2 evolution reaction, leading to enhanced discharging and charging performance compared to the NiPc and CNTs mixture. Octa-cyano substitution on NiPc (NiPc-CN) further enhances the interaction between the molecule and CNTs, resulting in better cycling stability. The Li-CO 2 battery with the NiPc-CN MDE cathode shows a high discharge voltage of 2.72 V and a small discharging–charging potential gap of 1.4 V, and can work stably for over 120 cycles. The reversibility of the cathode is confirmed by experimental characterizations. Finally, this work lays a foundation for the development of molecular catalysts for Li-CO 2 battery cathodes.

25 ENERGY STORAGE↗
DOE OSTI2020

Atomically Dispersed Single Ni Site Catalysts for Nitrogen Reduction toward Electrochemical Ammonia Synthesis Using N 2 and H 2 O

Ammonia (NH 3 ) electrosynthesis gains significant attention as NH 3 is essentially important for fertilizer production and fuel utilization. However, electrochemical nitrogen reduction reaction (NRR) remains a great challenge because of low activity and poor selectivity. Herein, a new class of atomically dispersed Ni site electrocatalyst is reported, which exhibits the optimal NH 3 yield of 115 µg cm -2 h -1 at –0.8 V versus reversible hydrogen electrode (RHE) under neutral conditions. High faradic efficiency of 21 ± 1.9% is achieved at -0.2 V versus RHE under alkaline conditions, although the ammonia yield is lower. The Ni sites are stabilized with nitrogen, which is verified by advanced X-ray absorption spectroscopy and electron microscopy. Density functional theory calculations provide insightful understanding on the possible structure of active sites, relevant reaction pathways, and confirm that the Ni-N 3 sites are responsible for the experimentally observed activity and selectivity. Extensive controls strongly suggest that the atomically dispersed NiN 3 site-rich catalyst provides more intrinsically active sites than those in N-doped carbon, instead of possible environmental contamination. Overall, this work further indicates that single-metal site catalysts with optimal nitrogen coordination is very promising for NRR and indeed improves the scaling relationship of transition metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Study of a mixed dispersal population dynamics model

In this study, we consider a mixed dispersal model with periodic and Dirichlet boundary conditions and its corresponding linear eigenvalue problem. This model describes the time evolution of a population which disperses both locally and non-locally. We investigate how long time dynamics depend on the parameter values. Furthermore, we study the minimization of the principal eigenvalue under the constraints that the resource function is bounded from above and below, and with a fixed total integral. Biologically, this minimization problem is motivated by the question of determining the optimal spatial arrangement of favorable and unfavorable regions for the species to die out more slowly or survive more easily. Our numerical simulations indicate that the optimal favorable region tends to be a simply-connected domain. Numerous results are shown to demonstrate various scenarios of optimal favorable regions for periodic and Dirichlet boundary conditions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Chiral Anomalous Dispersion

The linearized Einstein equation describing graviton propagation through a chiral medium appears to be helicity dependent. We analyze features of the corresponding spectrum in a collision-less regime above a flat background. In the long wave-length limit, circularly polarized metric perturbations travel with a helicity dependent group velocity that can turn negative giving rise to a new type of an anomalous dispersion. We further show that this chiral anomalous dispersion is a general feature of polarized modes propagating through chiral plasmas extending our result to the electromagnetic sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Dispersion relations for γ*γ* → ππ: helicity amplitudes, subtractions, and anomalous thresholds

We present a comprehensive analysis of the dispersion relations for the doubly-virtual process γ * γ * → ππ . Starting from the Bardeen-Tung-Tarrach amplitudes, we first derive the kernel functions that define the system of Roy-Steiner equations for the partial-wave helicity amplitudes. We then formulate the solution of these partial-wave dispersion relations in terms of Omnès functions, with special attention paid to the role of subtraction constants as critical for the application to hadronic light-by-light scattering. In particular, we explain for the first time why for some amplitudes the standard Muskhelishvili-Omnès solution applies, while for others a modified approach based on their left-hand cut is required unless subtractions are introduced. In the doubly-virtual case, the analytic structure of the vector-resonance partial waves then gives rise to anomalous thresholds, even for space-like virtualities. We develop a strategy to account for these effects in the numerical solution, illustrated in terms of the D -waves in γ * γ * → ππ , which allows us to predict the doubly-virtual responses of the f 2 (1270) resonance. In general, our results form the basis for the incorporation of two-meson intermediate states into hadronic light-by-light scattering beyond the S -wave contribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Dispersion relations in non-relativistic two-dimensional materials from quasinormal modes in Hôrava Gravity

We compute dispersion relations of non-hydrodynamic and hydrodynamic modes in a non-relativistic strongly coupled two-dimensional quantum field theory. This is achieved by numerically computing quasinormal modes (QNMs) of a particular analytically known black brane solution to 3+1-dimensional Horava Gravity. Horava Gravity is distinguished from Einstein Gravity by the presence of a scalar field, termed the khronon, defining a preferred time-foliation. Surprisingly, for this black brane solution, the khronon fluctuation numerically decouples from all others, having its own set of purely imaginary eigenfrequencies, for which we provide an analytic expression. All other Horava Gravity QNMs are expressed analytically in terms of QNMs of Einstein Gravity, in units involving the khronon coupling constants and various horizons. Our numerical computation reproduces the analytically known momentum diffusion mode, and extends the analytic expression for the sound modes to a wide range of khronon coupling values. In the eikonal limit (large momentum limit), the analytically known dispersion of QNM frequencies with the momentum is reproduced by our numerics. We provide a parametrization of all QNM frequencies to fourth order in the momentum. We demonstrate perturbative stability in a wide range of coupling constants and momenta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dispersive sum rules in AdS 2

Dispersion relations for S-matrices and CFT correlators translate UV consistency into bounds on IR observables. In this note, we construct dispersive sum rules for 1D CFTs. We use them to prove bounds on higher-derivative couplings in weakly-coupled non-gravitational EFTs in AdS2. At the leading order in the bulk-point limit, the bounds agree with the flat-space result. We compute the leading universal effect of finite AdS radius on the bounds. Along the way, we give an explicit formula for anomalous dimensions in general higher-derivative contact Witten diagrams in AdS 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

High fidelity simulations of contaminant dispersion in an urban environment with comparison to magnetic resonance imaging measurements

The dispersion of a contaminant in an urban environment has the potential to impact a large population of people. In this work, a complex urban canopy flow based on the Oklahoma City downtown business district circa 2003 is studied using Magnetic Resonance Imaging (MRI) and high-fidelity Large Eddy Simulations (LES). MRI is a novel experimental technique that can provide high-resolution measurements in four dimensions (three spatial and temporal) for lab scale models. The experiments and simulations use the same geometry and boundary conditions providing a one-to-one comparison of the two methods. Results are presented on the time-averaged velocity and concentration fields, the temporal dynamics of the concentration plumes for a transient release, and a novel Cloud Identification Algorithm that can separate plumes produced by periodic contaminant releases used for ensemble averaging over many releases. The MRI and LES datasets both include millions of measurement voxels and the comparisons highlight the complex 3D nature of the flow including strong vertical velocities in spanwise street canyons and flow acceleration in streamwise street canyons. The concentration fields are qualitatively similar albeit the LES shows larger dispersion. A quantitative analysis with performance measures compares the datasets pointwise and demonstrates that the two 3D datasets are similar with respect to many measures including a fractional bias of 0.02 (ideal=0.0), correlation coefficient of 0.87 (ideal = 1.0), and the fraction points within a factor of 2 is 0.98 (ideal = 1.0). Plume analysis compares the arrival and residence time of contaminant and is found to vary significantly with location within the urban environment with arrival times between 0 and 1.25 and differences within the contaminant cloud less than 10% at most locations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Dispersal Limitations on Fish Community Recovery Following Long-term Water Quality Remediation

Holistic restoration approaches, such as water quality remediation, are likely to meet conservation objectives because they are typically implemented at watershed scales, as opposed to individual stream reaches. However, habitat fragmentation may impose constraints on the ecological effectiveness of holistic restoration strategies by limiting colonization following remediation. We questioned the importance of dispersal limitations to fish community recovery following long-term water quality remediation and species reintroductions across the White Oak Creek (WOC) watershed near Oak Ridge, Tennessee (USA). Long-term (26 years) responses in fish species richness and biomass to water quality remediation were evaluated in light of habitat fragmentation and population isolation from instream barriers, which varied in their passage potential. In addition, ordination techniques were used to determine the relative importance of habitat connectivity and water quality, in explaining variation fish communities relative to environmental fluctuations, i.e. streamflow. Ecological recovery (changes in richness) at each site was negatively related to barrier index, a measure of community isolation by barriers relative to stream distance. Following species reintroductions, dispersal by fish species was consistently in the downstream direction and upstream passage above barriers was non-existent. The importance of barrier index in explaining variation in fish communities was stronger during higher flow conditions, but decreased over time an indication of increasing community stability and loss of seasonal migrants. Compared to habitat fragmentation, existing water quality concerns (i.e., outfalls, point source discharges) were unrelated to ecological recovery, but explained relatively high variation in community dynamics. Our results suggest that habitat fragmentation limited the ecological effectiveness of intensive water quality remediation efforts and fish reintroduction efforts by impeding recolonization at isolated stream reaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Mathematical Model of Transfer and Deposition of Finely Dispersed Particles in a Turbulent Flow of Emulsions and Suspensions

The problem of modeling turbulent transfer of finely dispersed particles in liquids has been considered. An approach is used where the transport of particles is represented in the form of a variety of the diffusion process with the coefficient of turbulent transfer to the wall. Differential equations of transfer are written for different cases, and a solution of the cell model is obtained for calculating the efficiency of separation in a channel. Based on the theory of turbulent transfer of particles and of the boundary layer model, an expression has been obtained for calculating the rate of turbulent deposition of finely dispersed particles. The application of this expression in determining the efficiency of physical coagulation of emulsions in different channels and on the surface of chaotic packings is shown.

42 ENGINEERING↗
DOE OSTI2018

The Influence of Dispersedly Distributed Cracks on Critical Current of the Nb{sub 3}Sn Strand

The Nb{sub 3}Sn strand is the presently most widely used high field superconductor. However, one important fact is that the transport properties of an Nb{sub 3}Sn strand will degrade obviously when it is subjected to high mechanical loads. Based on the dispersed distribution of cracks in the bronze strand due to a high axial tensile strain, we propose an analytical strand model to describe the influence of cracks on the critical current of the Nb{sub 3}Sn strand. The dependence of the critical current I{sub c} of the strand on crack density is investigated theoretically. It is shown that the calculation results by this model agree with the experimental data. The influence of filament-to-matrix resistance r{sub c} on transport degradation is also discussed since r{sub c} is a key parameter for the total voltage calculation and its realistic value is of great importance for accurate results. We also compared the influence of dispersed and collective cracks on transport properties with specific conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dispersoid Distribution and Microstructure in Fe-Cr-Al Ferritic Oxide Dispersion-Strengthened Alloy Prepared by Friction Consolidation

INCOLOY® MA956 is a ferritic Oxide Dispersion Strengthened (ODS) alloy. Three different oxides, Y4Al2O9, YAlO3 and Y3Al5O12, have been observed in this alloy. The oxide particle sizes range from just a few up to hundreds of nm and these particles are responsible of the high temperature mechanical strength of this alloy. Mechanically alloyed MA956 powder was consolidated via Friction Consolidation using three different processing conditions. As a result, three small compacts of low porosity were produced. The compacts exhibited a refined equiaxed grain structure with grain sizes smaller than 10 µm and the desired oxide dispersion.YAlO3 and Y3Al5O12 were identified in the compacts by Scanning Electron Microscopy (SEM), Electron Dispersive Spectroscopy (EDS) and X-ray diffraction (XRD). The size distribution of precipitates above 50 nm showed a direct proportionality between average precipitate size and grain size. The total energy input during processing was correlated with the relative amount of each of the oxides in the disks: the higher the total processing energy input, the higher the relative amount of Y3Al5O12 precipitates. The elemental composition of the oxide precipitates was also probed individually by EDS showing an aluminum enrichment trend as precipitates grow in size.

Dispersoids↗