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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SAUSAGE WAVES IN TRANSVERSELY NONUNIFORM MONOLITHIC CORONAL TUBES

We investigate fast sausage waves in a monolithic coronal magnetic tube, modeled as a local density inhomogeneity with a continuous radial profile. This work is a natural extension of our previous results, obtained for a slab loop model for the case of cylindrical geometry. Using Kneser’s oscillating theorem, we provided the criteria for the existence of trapped and leaky wave regimes as a function of the profile features. For a number of density profiles there are only trapped modes for the entire range of longitudinal wave numbers. The phase speed of these modes tends toward the external Alfvén speed in the long wavelength limit. The generalized results were supported by the analytic solution of the wave equation for the specific density profiles. The approximate Wentzel–Kramers–Brillouin solutions allowed us to obtain the desired dispersion relations and to study their properties as a function of the profile parameters. The multicomponent quasi-periodic pulsations in flaring loops, observed on 2001 May 2 and 2002 July 3, are interpreted in terms of the transversely fundamental trapped fast sausage mode with several longitudinal harmonics in a smooth coronal waveguide.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Attached and Attaching Three-Dimensional Jets from Circular Nozzles: Analytical Model

Here we evaluate velocity profiles of three dimensional attached jets emerging from circular nozzles. These jets lose momentum due to interactions with nearby surfaces and are important to evaluating flows in mixing vessels and to suspending solids and trapped gases in radioactive waste tanks. Despite the industrial importance of attached jets, simple, complete, and quantitative expressions for their velocity profiles remain elusive. Here we present a quantitative analytical model of the three dimensional velocity profiles of attached jets inclusive of a local skin coefficient of friction. We compare these expressions to experimental velocity profiles at moderate and high nozzle Reynolds numbers to find reasonable quantitative agreement.

Jet, attached jet, offset jet, reattaching offset ↗
DOE OSTI2026

Investigation of Flux Spreading in a Light-Trapping, Planar-Cavity Receiver for Enclosed Solar Particle Heating

Concentrating solar thermal power (CSP) technology development has recently focused on increasing the operating temperatures to accommodate high efficiency power cycles and thermochemical processes. Inert solid particles as heat transfer media enable solar receivers to operate above 700 degrees Celsius resulting in increased system thermal efficiency compared to the conventional molten salt based CSP system. An open-cavity falling-particle solar receiver that can efficiently heat particles by direct heating from concentrated solar radiation faces challenges with large particle losses from wind and unable to support thermochemical reactions. A light-trapping, planar cavity reiver (LTPCR) where particles are indirectly heated can significantly minimize the particle losses during the operation, support thermochemical reactions, and offer scalability potential. The LTPCR features an array of vertical planar receiver/absorber panels arranged within a cavity configuration. Concentrated solar radiation from heliostats is focused onto the receiver walls, where heat is indirectly transferred to solid particles flowing inside the receiver channels. Heat transfer occurs through direct contact between the receiver panel walls and particles, and can be enhanced by fluidizing particles with air. This fluidization increases particle-wall contact and extends particle residence time, maximizing heat transfer efficiency. The unique vertical planar receiver structure originated from a near-blackbody tubular light absorber, effectively distributing the incoming solar beam spread across the panel walls and trapping light. This flux spreading effect, driven by cosine projection, converts high incident solar flux into a lower, more uniform heat flux on the panel walls. This redistribution enhances heat transfer efficiency between particle-wall or reaction gases-wall, while preventing localized overheating of the receiver panel. Indirect planar cavity solar receivers completely separate solid particles from the ambient environment that can greatly reduce the thermal losses in heated particles resulting in high efficiency at high temperatures above 700 degrees Celsius. This design ensures no particle losses to the environment during the operation while open-cavity designs can experience significant particle losses from wind. An experimental investigation was conducted to observe flux spreading on the receiver panel wall. A lab-scale prototype planar receiver, fabricated using Haynes 230 alloy, was tested under direct concentrated solar radiation using the high-flux solar furnace (HFSF) facility at NREL. The experiment was performed under normal peak radiative heat fluxes ranging from 800 to 1900 kW/m2. A temperature distribution on the panel wall was measured using a thermal imaging camera (FLIR A 6600). To prevent overheating at the receiver front tip, prism-shaped heat shields (Zircar UNIFROM C1) were placed in front of the receiver, and their influence on flux spreading was also studied. Absorbed flux distribution on the panel wall was modeled using SolTrace. The total solar power and flux distributions delivered from HFSF were determined based on the heliostat mirror optical properties, direct normal irradiance (DNI) on the on-sun testing days, peak flux measurement during the on-sun testing, and shutter/attenuator settings Due to the large incident angles of the solar beam on the panel wall, the angular optical properties of Haynes 230 alloy and Zircar heat shields were incorporated into the model. This flux distribution model was then integrated into a computational fluid dynamics (CFD) simulation to predict the receiver panel wall temperature, which was compared with the experimental measurements. Both prediction and measurements identified a temperature hotspot at the backside of the panel, indicating that the incident solar beam can fully reach to the rear of the receiver. The heat shields positioned at the front of the receiver effectively reduced the excessive temperature rise at the receiver front tip. Overall, the temperature was well distributed over the panel wall, with a minor hotspot at the back of the receiver. The model slightly overpredicted the temperature, possibly due to discrepancies in optical properties of the panel and an underprediction of thermal loss in the receiver. The advancement of the particle LTPCR offers a viable alternative to open-cavity receivers by addressing particle loss issues. Additionally, it presents a pathway for enabling solar thermochemical processes, extending CSP technology beyond power generation to fuel and chemical production.

14 SOLAR ENERGY↗
NASA NTRS1973

Magnetospheric mapping with quantitative geomagnetic field models

The Mead-Fairfield geomagnetic field models were used to trace field lines between the outer magnetosphere and the earth's surface. The results are presented in terms of ground latitude and local time contours projected to the equatorial plane and into the geomagnetic tail. With these contours various observations can be mapped along field lines between high and low altitudes. Low altitudes observations of the polar cap boundary, the polar cusp, the energetic electron trapping boundary and the sunward convection region are projected to the equatorial plane and compared with the results of the model and with each other. The results provide quantitative support to the earlier suggestions that the trapping boundary is associated with the last closed field line in the sunward hemisphere, the polar cusp is associated with the region of the last closed field line, and the polar cap projects to the geomagnetic tail and has a low latitude boundary corresponding to the last closed field line.

Fairfield, D. H.↗
NASA NTRS1990

Plasmasphere-ionosphere coupling. II - Ion composition measurements at plasmaspheric and ionospheric altitudes and comparison with modeling results

This paper presents Dynamic Explorer data on the plasma coupling between the plasmasphere and ionosphere. DE 1 measurements of ion composition and temperatures at 1.4-3.5 R(F) in the plasmasphere were combined with DE-2 measurements of ion composition and electron and ion temperatures in the upper F region/topside ionosphere, closely spaced in universal and local time for cases in the November 6-11, 1981 period. The observations are compared directly with the field-line interhemispheric plasma (FLIP) model calculations of altitudinal ion density and temperature profiles. It was found that, when the FLIP model permitted fractional trapping of ionospheric photoelectrons and consequent plasmaspheric heating, good agreement with the observations was obtained.

Horwitz, J. L.↗
NASA NTRS2010

Low Mass Printable Devices for Energy Capture, Storage, and Use for Space Exploration Missions

The energy-efficient, environmentally friendly technology that will be presented is the result of a Space Act Agreement between -Technologies Worldwide, Inc., and the National Aeronautics and Space Administration s (NASA s) Marshall Space Flight Center (MSFC). This work combines semiconductor and printing technologies to advance lightweight electronic and photonic devices having excellent potential for commercial and exploration applications, and is an example of industry and government cooperation that leads to novel inventions. Device development involves three energy generation and consumption projects: 1) a low mass efficient (low power, low heat emission) micro light-emitting diode (LED) area lighting device; 2) a low-mass omni-directional efficient photovoltaic (PV) device with significantly improved energy capture; and 3) a new approach to building supercapacitors. These three technologies - energy capture, storage, and usage (e.g., lighting) - represent a systematic approach for building efficient local micro-grids that are commercially feasible; furthermore, these same technologies will be useful for lightweight power generation that enables inner planetary missions using smaller launch vehicles and facilitates surface operations. The PV device model is a two-sphere, light-trapped sheet approximately 2-mm thick. The model suggests a significant improvement over current thin film systems. All three components may be printed in line by printing sequential layers on a standard screen or flexographic direct impact press using the threedimensional printing technique (3DFM) patented by NthDegree. MSFC is testing the robustness of prototype devices in the harsh space and lunar surface environments, and available results will be reported. Unlike many traditional light sources, this device does not contain toxic compounds, and the LED component has passed stringent off-gassing tests required for potential manifesting on spacecraft such as the International Space Station. Future exploration missions will benefit from "green" technology lighting devices such as this, which show great promise for both terrestrial use and space missions.

Frazier, Donald O.↗
NASA NTRSDate not supplied

Restoring the Dunes: Using Satellite Imagery to Help Restore Turtle Nesting Grounds In Puerto Rico After Hurricane Maria

The North coast of Puerto Rico sustained heavy damage from Hurricane Maria and other subsequent tropical storms. This damage included erosion of beaches and foredunes. The foredunes are a delicate ecological environment, which provides important nesting grounds for endangered turtles. Local ecologists have been working to restore these dunes with mixed results. Presented here is an evaluation of dune restoration sites, and strategies to improve the success of subsequent restoration efforts. This involves both historical satellite image analysis and field work to evaluate sediment migration pathways. Local ecologists use a technique called Biomimicry to restore dunes. This involves inserting sticks or plants into the ground, simulating the effects of natural vegetation to slow wind speeds and deposit wind-blown sand. Manually planted vegetation can follow to stabilize the trapped sand. While often successful, this technique occasionally fails to accumulate significant amounts of sand. Satellite imagery shows that one of the controlling factors is the orientation of the dune and beach to the prevailing wind. Dunes that are oriented parallel to the prevailing wind are relatively slower-growing due to sediment bypass. Satellite imagery also indicates that the fastest growing dunes are in close proximity to major sediment sources. This is complicated by large dams, which limit the amount of sediment delivered to the coast. Field observation shows that biomimicry matrices are occasionally located too close to the swash zone, where storms over-top the dunes, poisoning stabilizing vegetation with salt water. Another common observation was that many dunes were starting to form behind fallen trees, suggesting that a different type of biomimicry might be successful. Satellite and field observation suggest that strategies to protect nearshore environments and improve dune restoration biomimicry efforts include: 1) orient biomimicry matrices at a higher angle to prevailing winds. 2) Prioritize sites near river mouths, particularly those without upstream dams. 3) Test other orientations of biomimicry, such as horizontal boards to mimic fallen trees. 4) Improve sediment supply by preventing further dam development, and releasing trapped sediment.

Paul Bremner↗
NASA NTRS1985

Diffusion and localization of a particle in a periodic potential coupled to a dissipative environment

The phase diagram of a Hamiltonian which describes a particle moving in a periodic potential and coupled to an external heat bath has been analyzed in detail. By renormalization-group methods, it is proved that this system exhibits an unusual transition between diffusive behavior and a self-trapped phase. The dynamics along the transition line is shown to be integrable and the order parameter, the mobility, is computed exactly.

Guinea, F.↗
DOE OSTI2020

Site-wide occupancy assessment using camera traps for seven mammalian species at Los Alamos National Laboratory

Los Alamos National Laboratory (LANL or Laboratory) is committed to solving national security challenges through scientific excellence and has been serving the nation and northern New Mexico for over 70 years. Being located on the Pajarito Plateau in the eastern flanks of the Jemez Mountains, the Laboratory is surrounded by a rich diversity of plants and animals. It is common to see many different species of wildlife on Laboratory property; however, sometimes interactions with wildlife can be negative. Vehicle accidents with wildlife have become a common occurrence. With the current and ongoing expansion of the Laboratory on the Pajarito Plateau, it has the potential to further impact wildlife movement including large game species. Local agencies and tribal Pueblos rely on large game species and do not want these species to be restricted from moving across property boundaries. Temporal and spatial aspects of where wildlife occur on the site is a phenomena that is either not well understood in uncommon species or needs periodic reevaluation for common species. Estimating the distribution of multiple species across the landscape provides wildlife biologists with crucial information for monitoring and conserving animal populations in a particular area. Utilizing motion activated wildlife cameras, also known as camera traps, to monitor wildlife populations has become an essential tool for biologists. Camera traps are non-invasive and cost-effective and can document multiple elusive or uncommon wildlife species, such as carnivores, simultaneously. Occupancy modeling provides a flexible framework for the analysis of the distribution for multiple wildlife species. It explicitly recognizes whether a species is spatially common or rare (occupancy = ψ) and if that species is easy or hard to detect (detection probability = p ). Multispecies and multi-season occupancy models can detect trends in species occupancy because individual species may vary in seasonal movements, detection probability, and transition rates between habitats. In this study, we assessed the site as a whole to ascertain when and where medium and large mammal species are present. Understanding wildlife patterns at the Laboratory will better inform future management decisions regarding land use and development strategies. We placed motion activated wildlife cameras in a random systematic sampling design and used these data to create occupancy models. We tested for differences in single-species occupancy and detection probability by season of mammal species captured on 20 camera traps placed across the Laboratory in a 40 mi² (103 km²) area. We focus the interpretation of our findings on seven mammal species found during this study. They are Rocky Mountain elk ( Cervus canadensis nelsoni ; hereafter “elk”), mule deer ( Odocoileus hemionus ; hereafter “deer”), mountain lion ( Puma concolor ; hereafter “lion”), American black bear ( Ursus americanus ; hereafter “bear”), coyote ( Canis latrans ), bobcat ( Lynx rufus ), and gray fox ( Urocyon cinereoargenteus ; hereafter “fox”).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Fate of Internal Waves on a Shallow Shelf

Internal waves strongly influence the physical and chemical environment of coastal ecosystems worldwide. We report novel observations from a distributed temperature sensing (DTS) system that tracked the transformation of internal waves from the shelf break to the surf zone over a narrow shelf slope region in the South China Sea. The spatially continuous view of temperature fields provides a perspective of physical processes commonly available only in laboratory settings or numerical models, including internal wave reflection off a natural slope, shoreward transport of dense fluid within trapped cores, and observations of internal rundown (near-bed, offshore-directed jets of water preceding a breaking internal wave). Analysis shows that the fate of internal waves on this shelf—whether transmitted into shallow waters or reflected back offshore—is mediated by local water column density structure and background currents set by the previous shoaling internal waves, highlighting the importance of wave-wave interactions in nearshore internal wave dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Crosstalk Suppression in Individually Addressed Two-Qubit Gates in a Trapped-Ion Quantum Computer

Crosstalk between target and neighboring spectator qubits due to spillover of control signals represents a major error source limiting the fidelity of two-qubit entangling gates in quantum computers. We show that in our laser-driven trapped-ion system coherent crosstalk error can be modeled as residual $X\hat{σ}_{\phi}$ interaction and can be actively canceled by single-qubit echoing pulses. We propose and demonstrate a crosstalk suppression scheme that eliminates all first-order crosstalk utilizing only local control of target qubits, as opposed to an existing scheme which requires control over all neighboring qubits. We report a two-qubit Bell state fidelity of 99.52(6)% with the echoing pulses applied after collective gates and 99.37(5)% with the echoing pulses applied to each gate in a five-ion chain. Finally, this scheme is widely applicable to other platforms with analogous interaction Hamiltonians.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Reaction Diffusion Modelling of 3D Pillar Electrodes in Single-Catalyst CO 2 Reduction Cascades

Effective electrochemical CO 2 reduction to liquid fuels requires that the local catalytic environment facilitates the desired reactivity, yet a microscopic understanding of this environment is difficult to achieve from experiment alone. In this work, a 3D reaction-diffusion model was developed to explore the effects of electrode surface area and local geometry on the performance of a heterogeneous catalyst that performs a two-step CO 2 reduction cascade reaction to CO and then CH 3 OH under aqueous conditions. Kinetic parameters for the model were inspired by experimental results using a cobalt phthalocyanine (CoPc) catalyst. Three-dimensional architectures composed of arrays of square pillars with varying dimensions and either smooth or periodically modulated surfaces were tested, revealing the extent to which geometry modulates the performance of the cascade reactions. Although structural variations modulate local concentration gradients, we find that electrochemically active surface area predominantly governs the overall cascade reaction. Moreover, the results suggest that supersaturation of CO, with concentrations up to ten-fold higher than the equilibrium solubility limit, might be critical for more efficient conversion to CH 3 OH. For any given geometry, the spatially averaged ratio of [CO] to [CO 2 ] is dictated by the electrochemically active surface area and determines the yield of CH 3 OH. For a fixed surface area, geometries that spatially confine the electrolyte yield moderate local [CO] to [CO 2 ] ratios within small volumes. In contrast, less confining geometries result in a broader distribution of local ratios spread over larger volumes, with both configurations yielding the same spatially averaged [CO] to [CO 2 ] ratio. These insights provide valuable design principles—highlighting the critical importance of surface area and possibly CO supersaturation—for engineering advanced electrode architectures that leverage intermediate trapping and CO supersaturation to enhance overall performance in tandem CO 2 reduction systems.

COMSOL↗
NASA NTRS1973

Modulation of the Jovian decametric radio emission by IO

It is argued that the sweeping of trapped energetic MeV protons by Io can result in induced emissions. The instability is caused by the density gradient occurring at the edge of the cavity. It is shown that the azimuthal Larmor drift of the energetic protons which is transverse to both the local magnetic field and the density gradient can excite extraordinary waves with frequencies slightly above the local electron cyclotron frequency. It is found that the emission coefficient is proportional to the square root of (n sub p/n sub t), where n sub p and n sub t denote the density of the energetic protons and the density of the thermal electrons, respectively. The theory also predicts a lower frequency cutoff. This cutoff frequency depends upon the density of thermal electrons in the source region.

Wu, C. S.↗
NASA NTRS2006

History of Metal Veins in Acapulcoite-Lodranite Clan Meteorite GRA 95209

Graves Nunataks (GRA) 95209 has been hailed as the missing link of core formation processes in the acapulcoitelodranite parent asteroid because of the presence of a complex cm-scale metal vein network. Because the apparent liquid temperature of the metal vein (approximately 1500 C) is higher than inferred for the metamorphic grade of the meteorite, questions regarding the vein s original composition, temperature, and mechanism of emplacement have arisen. We have determined trace siderophile element compositions of metals in veins and surrounding matrix in an effort to clarify matters. We analyzed metals in GRA 95209 in a portion of thick metal vein and adjacent metal-rich (30-40 modal%), sulfide poor (less than 1%) matrix by EPMA and LA-ICP-MS for major and trace siderophile elements using methods described by [3]. We also examined metals from a metal-poor (approximately 15 modal%) and relatively sulfide-rich (2-5 modal%) region of the sample. Kamacite is the dominant metal phase in all portions of the sample. In comparison to matrix metal, vein metal contains more schreibersite and less tetrataenite, and is less commonly associated with Fe,Mn,Mg-bearing phosphates and graphite. Vein kamacite contains higher Co, P, and Cr and lower Cu and Ge. These minor variations aside, all metal types in GRA 95209 are fairly homogeneous in terms of their levels of enrichment of compatible siderophile elements (e.g. Pt, Ir, Os) relative to incompatible siderophile elements (e.g. As, Pd, Au), consistent with the loss of metal-sulfide partial melt that characterizes much of the clan. Whatever compositional differences between matrix and vein metal that may have originally existed, they have since largely co-equilibrated to similar restitic trace element compositions. We agree with [2] that metal veins, in their present state, do not represent a liquid composition. The original vein liquid was much more S-rich and emplaced at correspondingly lower liquid temperatures. Much of the Fe,Ni component solidified in cm scale conduits while S-rich melts were expelled and continued to migrate by percolation. The higher troilite content in metal poor regions of the sample results mostly from trapping of a small portion of these melts. The troilite is not remnant primary sulfide. Strong depletions of W, Mo, and especially Ga (greater than 50%, greater than 60%, and greater than 90% depletion, respectively) in metals of the metalpoor GRA 95209 lithology are localized at scales of 10-100 micrometers in the vicinity of graphite spherules. These depletions must have occurred below the temperatures at which cm-scale equilibration occurred, and future work will seek to determine their cause.

Herrin, J. S.↗
DOE OSTI2024

New millimeter-wave diagnostics to locally probe internal density and magnetic field fluctuations in National Spherical Torus Experiment-Upgrade (invited)

A set of new millimeter-wave diagnostics will deliver unique measurement capabilities for National Spherical Torus Experiment-Upgrade to address a variety of plasma instabilities believed to be important in determining thermal and particle transport, such as micro-tearing, global Alfvén eigenmodes, kinetic ballooning, trapped electron, and electron temperature gradient modes. These diagnostics include a new integrated intermediate-k Doppler backscattering (DBS) and cross-polarization scattering (CPS) system (four channels, 82.5–87 GHz) to measure density and magnetic fluctuations, respectively. The system can access reasonably large normalized wavenumbers k θ ρ s ranging from ≤0.5 to 15 (where ion sound gyroradius ρ s = 1 cm and k θ is the binormal density turbulence wavenumber). The system addresses the challenges for making useful DBS/CPS measurements with a remote control of launch polarization (X- or O-mode), probed wavenumber, polarization match of the launch beam with the edge magnetic field pitch angle, and beam steering of the launched beam for wave-vector alignment. In addition, a low-k DBS system consisting of eight fixed frequencies (34–52 GHz) and four tunable frequencies (55–75 GHz) for low-k density turbulence and fast ion physics will be located at a nearby port location. Finally, the combined systems cover the near LCFS and pedestal regions (34–52 GHz), the pedestal or mid-radius (50–75 GHz), and core plasmas (82.5–87 GHz).

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Plasmonic Surface Lattice Resonances: Theory and Computation

In overview, plasmonic surface lattice resonances (Plasmonic SLRs) are mixed light-matter states emergent in a system of periodically arranged metallic nanoparticles (NPs) under the constraint that the array spacing is approximately equal to an integer multiple of the wavelength of optical frequency light divided by the index of refraction of the surrounding medium. The properties of SLRs derive from two separate physical effects; the electromagnetic (plasmonic) response of metal NPs, and the electromagnetic states (photonic cavity modes) associated with the array of NPs. Metal NPs, especially free electron metals such as silver, gold, aluminum and alkali metals, support optical-frequency electron density oscillations known as localized surface plasmons (LSPs). The high density of conduction-band electrons for these metals gives rise to plasmon excitations that strongly couple to light even for particles that are several orders of magnitude smaller than the wavelength of the excitation source. In this sense, LSPs have the remarkable ability to squeeze far-field light into intensely-localized near-electric-fields that can enhance the intensity of light by factors of ~ 10 3 or more. Moreover, due to advances in the synthesis and fabrication of NPs, the intrinsic dependence of LSPs on NP geometry, composition, and size can readily be exploited to design NPs with a wide range of optical properties. One drawback in using LSPs to enhance optical, electronic, or chemical processes is the losses introduced into the system by via dephasing and Ohmic damping - an effect which must either be tolerated or mitigated. Plasmonic SLRs enable the mitigation of loss effects through the coupling of LSPs to diffractive states that arise from arrays satisfying Bragg scattering conditions, also known as Rayleigh anomalies (RAs). Bragg modes are well known for arrays of dielectric NPs, where they funnel and trap incoming light into the plane of the lattice, defining a photonic cavity. The low losses and narrow linewidths associated with dielectric NPs produce Bragg modes that oscillate for ~ 10 3 - 10 4 cycles before decaying. These modes are of great interest to the meta-materials community but have relatively weak electric fields associated with dielectric NPs, and therefore are not used for applications where local field enhancements are needed. Plasmonic lattices, i.e., photonic crystals composed of metallic NPs, combine the characteristics from both LSPs and diffractive states, enabling both enhanced local fields and narrow linewidth excitations, in many respects providing the best advantages of both materials. Thus, by controlling the periodicity and global symmetry of the lattice, in addition to the material composition and shape of the constituent NPs, SLRs can be designed to simultaneously survive for up to 10 3 cycles while maintaining the electric field enhancements near the NP surface that have made the use of LSPs ubiquitous in nanoscience. Modern fabrication methods allow for cm 2 -scale patches of two-dimensional (2D) arrays that are composed of approximately one trillion NPs, making them effectively infinite at the nanoscale. Because of these advances, it is now possible to experimentally realize SLRs with properties that approach those predicted by idealized theoretical models. In this Account, we introduce the fundamental theory of both SLRs and SLR-mediated lasing, where the latter is one of the most important applications of plasmonic SLRs that has emerged to date. The focus of this article is on theoretical concepts for describing plasmonic SLRs and computational methods used for their study, but throughout we emphasize physical insights provided by the theory that aid in making applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Kinetics of low-temperature methane activation on IrO 2 (1 1 0): Role of local surface hydroxide species

The ability of the IrO 2 (1 1 0) surface to promote CH 4 activation at low temperatures (~150 K) suggests possibilities for developing IrO 2 -based catalysts to selectively convert light alkanes to high-value chemicals. In this study, we present experimental results and microkinetic simulations, based on density functional theory (DFT) calculations, of temperature programmed reaction spectra (TPRS) obtained for CH 4 σ-complexes adsorbed on IrO 2 (1 1 0), and focus on clarifying how surface OH groups modify the branching between CH 4 desorption, activation and subsequent reactions during TPRS. Our DFT results predict that surface OH groups strongly destabilize CH 4 σ-complexes on IrO 2 (1 1 0) in addition to deactivating surface O-atoms that are needed to achieve CH 4 activation at low temperature. We demonstrate that a microkinetic model that incorporates the influence of surface OH groups on the CH 4 binding and reactivity reproduces experimental TPRS results which show that adsorbed CH 4 σ-complexes preferentially dissociate at low CH 4 coverage, but that an increasing fraction of the adsorbed CH 4 desorbs at low temperature (~120 K) with increasing initial CH 4 or H coverage. The simulations reveal that low-temperature CH4 desorption during TPRS arises primarily from CH 4 σ-complexes that are kinetically-trapped between adjacent surface OH groups, and are thus destabilized and unable to access reactive O-atoms. In addition, when the effect of adjacent OH groups is incorporated we find that the PBE-D3 functional incorporating dispersion provides CH 4 binding energies that agree more closely with that obtained from the TPRS experiments. Overall, our results demonstrate that the local effect of adjacent OH groups must be incorporated into any microkinetic models to properly capture the selectivity between extensive and partial oxidation in alkane conversion on IrO 2 (1 1 0) under reaction conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Separation of Radiolytic Species at the Boehmite–Water Interface

The effect of radiation fields present in nuclear waste tanks on the structure and reactivity of Al-bearing phases, a major component of the solid waste inventory, and its implications for nuclear waste processing remain poorly understood. While H 2 release from irradiated Al-(oxy)hydroxide phases can be measured experimentally, the mechanisms that lead to its formation and the fate of other radiolytic species are not known. Density functional theory calculations were therefore performed to determine the energetics of radiolytic species (O - and H o ) across the interface between water and both the (010) and (101) facets of boehmite (γ-AlOOH), the two surfaces that dominate the morphology of boehmite particles at alkaline pH values relevant to tank waste. The DFT calculations employed semi-local and hybrid exchange-correlation functionals and consisted of a combination of energy minimizations and ab initio molecular dynamics simulations. The calculations showed that the release of H o radicals from boehmite into the liquid phase was highly exothermic whereas the O - radicals remained trapped at the surface of boehmite particles. Furthermore, the solid/water interface is therefore the locus of separation of radiolytic species and the accumulation of O - radicals under irradiation could lead to significant changes in particle reactivity

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗