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At least 1,423 records · Page 79

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DOE OSTI2016

3d-transition metal induced enhancement of molecular hydrogen adsorption on Mg(0001) surface: An Ab-initio study

In our effort to do first principles design of suitable materials for hydrogen storage, we have explored the interaction characteristics of a hydrogen molecule with pure as well as a 3d-transition metal (TM) atom doped Mg(0001) surface using density functional theory (DFT) based approach. Doping of a 3d-TM atom by creating a vacancy on the top most layer of Mg(0001) surface, enhances the molecular hydrogen adsorption efficiency of this surface by ~ 6 times. The TM atom gains some charge from the defected site of the Mg(0001) surface, becomes anionic and adsorbs the hydrogen molecule via Anti Kubas-type interaction. The interaction energy of this H{sub 2} molecule, including van der Waals dispersion correction, turns out to be ~ 0.4 eV, which falls in the right energy window between physisorption and chemisorption. On full coverage of this 3d-TM atom doped Mg(0001) surface with hydrogen molecules, the gravimetric density of hydrogen has been estimated to be ~ 5.6 wt %, thereby satisfying the criteria set by the department of energy (DOE) for efficient hydrogen storage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1997

A Multi-Resolution Nonlinear Mapping Technique for Design and Analysis Application

This report describes a nonlinear mapping technique where the unknown static or dynamic system is approximated by a sum of dimensionally increasing functions (one-dimensional curves, two-dimensional surfaces, etc.). These lower dimensional functions are synthesized from a set of multi-resolution basis functions, where the resolutions specify the level of details at which the nonlinear system is approximated. The basis functions also cause the parameter estimation step to become linear. This feature is taken advantage of to derive a systematic procedure to determine and eliminate basis functions that are less significant for the particular system under identification. The number of unknown parameters that must be estimated is thus reduced and compact models obtained. The lower dimensional functions (identified curves and surfaces) permit a kind of "visualization" into the complexity of the nonlinearity itself.

Phan, Minh Q.↗

NASA NTRS1998

A Multi-Resolution Nonlinear Mapping Technique for Design and Analysis Applications

Phan, Minh Q.↗

DOE OSTI2016

Activated carbon fiber composites for gas phase ammonia adsorption

Low–cost activated carbon fiber composites (ACFCs) were explored as the basis for a system to remove NH 3 from the gas phase. ACFCs were synthesized by chemically activating a phenolic precursor on a glass fiber substrate using ZnCl 2 as catalyst. Additionally, ACFCs were oxidized with concentrated nitric acid at both room temperature and 83 °C to increase the density of surface oxygen groups. Commercially available phenolic-based physically activated carbon fibers were also oxidized under the same condition as a benchmark. Both physical properties and surface chemical properties of these materials were characterized using SEM, BET, elemental analysis, FTIR, XPS, and Boehm titration. Dynamic flowthrough NH 3 adsorption was measured at 500 ppm, at both 0% and 50% relative humidity. Here the results suggest ACFCs exhibit high surface area, rich oxygen functional groups, with post-treatment further improving surface oxygen content. ACFCs displayed fast sorption kinetics and high NH 3 adsorption capacity up to 50 mg/g. Acidic oxygen groups at the surface are correlated with ammonia adsorption. A new anhydride-based reaction mechanism was identified and is proposed, collectively with carboxylic acid functional groups, as being primarily responsible for retaining NH 3 .

36 MATERIALS SCIENCE↗

DOE OSTI2022

Feasibility of critical infrastructure protection using network functions for programmable and decoupled ICS policy enforcement over WAN

Industrial control systems (ICS) represent a major component of our critical infrastructure. With the increasing need for more control and monitoring of such systems, ICS have seen an increase in connectivity to wide area networks (WAN) exposing aging equipment to rapidly evolving cybersecurity threats. Furthermore, the ICS data requires a reliability measure from the networks for critical functions for infrastructure monitoring and control. Especially when remote plant sites are involved such as pipelines, energy distribution networks, and transportation, WAN transport impairments most often provide a best effort delivery with no strict reliability guarantees. Network functions can provide a vendor agnostic, programmable critical infrastructure protection with a single maintenance, policy determination, and reliability assurance surface. A network function (NF) can be utilized for policy enforcement over the communication between remote entities and the main control office. This paper presents the research on transparent integration with existing ICS without disrupting communications, resulting in minimal downtime while decoupling the fast paced evolution of defensive security measures from the upgrade cycle of expensive long term hardware. We report our measurements on the resource requirements and overhead in the network for successful NF insertion under a wide variety of network impairments (network packet delay, reordering, and loss). Our paired NF implementation provides a policy enforcement platform extensible to cover myriad cybersecurity-related communication goals, including packet signing for verification, encryption for data privacy, packet filtering and data diode operation (i.e. protecting against eavesdropping, packet injection, and denial-of-service). Furthermore, bundling communication specifications into packet flows allows for tunability in applying policies as coarse- or fine-grained as the needs of the operator. We report on network function resource requirements in the form of required queue depth and network utilization overhead to inform the decision making against hardware cost constraints.

42 ENGINEERING↗

DOE OSTI2015

Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (α-FeOOH) Surfaces

Goethite (α-FeOOH) surfaces represent one of the most ubiquitous redox-active interfaces in the environment, playing an important role in biogeochemical metal cycling and contaminant residence in the subsurface. Fe(II)-catalyzed recrystallization of goethite is a fundamental process in this context, but the proposed Fe(II)aq-Fe(III)goethite electron and iron atom exchange mechanism of recrystallization remains poorly understood at the atomic level. We examine the adsorption of aqueous Fe(II) and subsequent interfacial electron transfer (ET) between adsorbed Fe(II) and structural Fe(III) at the (110) and (021) goethite surfaces using density functional theory calculations including Hubbard U corrections (DFT+U) aided by ab initio molecular dynamics simulations. We investigate various surface sites for the adsorption of Fe2+(H2O)6 in different coordination environments. Calculated energies for adsorbed complexes at both surfaces favor monodentate complexes with reduced 4- and 5-fold coordination over higher-dentate structures and 6- fold coordination. The hydrolysis of H2O ligands is observed for some pre-ET adsorbed Fe(II) configurations. ET from the adsorbed Fe(II) into the goethite lattice is calculated to be energetically uphill always, but simultaneous proton transfer from H2O ligands of the adsorbed complexes to the surface oxygen species stabilizes post-ET states. We find that surface defects such as oxygen vacancies near the adsorption site also can stabilize post-ET states, enabling the Fe(II)aq-Fe(III)goethite interfacial electron transfer reaction implied from experiments to proceed.

Environmental Molecular Sciences Laboratory↗

NASA NTRS1971

Mapping sea-surface roughness using microwave radiometry.

Microwave radiometry data (1.55 cm) taken by aircraft over the Salton Sea have been corrected for viewing angle and atmospheric effects, rectified, and mapped. No fetch-limited conditions are observed along the upwind shore despite a 15 m/sec wind, which indicates that the radiometer is sensitive to the short wavelength surface roughness but not to the longer wavelengths. The brightness temperature field can be represented as a nearly linear function of the surface wind speed.

Strong, A. E.↗

NASA NTRS2019

Psychophysiological Monitoring of Aerospace Crew State

As next-generation space exploration missions necessitate increasingly autonomous systems, there is a critical need to better detect and anticipate crewmember interactions with these systems. The success of present and future autonomous technology in exploration spaceflight is ultimately dependent upon safe and efficient interaction with the human operator. Optimal interaction is particularly important for surface missions during highly coordinated extravehicular activity (EVA), which consists of high physical and cognitive demands with limited ground support. Crew functional state may be affected by a number of variables including workload, stress, and motivation. Real-time assessments of crew state that do not require a crewmember’s time and attention to complete will be especially important to assess operational performance and behavioral health during flight. In response to the need for objective, passive assessment of crew state, the aim of this work is to develop an accurate and precise prediction model of human functional state for surface EVA using multi-modal psychophysiological sensing. The psychophysiological monitoring approach relies on extracting a set of features from physiological signals and using these features to classify an operator’s cognitive state. This work aims to compile a non-invasive sensor suite to collect physiological data in real-time. Training data during cognitive and more complex functional tasks will be used to develop a classifier to discriminate high and low cognitive workload crew states. The classifier will then be tested in an operationally relevant EVA simulation to predict cognitive workload over time. Once a crew state is determined, further research into specific countermeasures, such as decision support systems, would be necessary to optimize the automation and improve crew state and operational performance.

Wusk, Grace C.↗

DOE OSTI2019

Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?

Approximate, semilocal density functional theory (DFT) suffers from delocalization error that can lead to a paradoxical model of catalytic surfaces that both overbind adsorbates yet are also too stable. We investigate the effect of two widely applied approaches for delocalization error correction, (i) affordable DFT+U (i.e., semilocal DFT augmented with a Hubbard U) and (ii) hybrid functionals with an admixture of Hartree–Fock (HF) exchange, on surface and adsorbate energies across a range of rutile transition metal oxides widely studied for their promise as water-splitting catalysts. We observe strongly row- and period-dependent trends with DFT+U, which increases surface formation energies only in early transition metals (e.g., Ti and V) and decreases adsorbate energies only in later transition metals (e.g., Ir and Pt). Both global and local hybrids destabilize surfaces and reduce adsorbate binding across the periodic table, in agreement with higher-level reference calculations. Density analysis reveals why hybrid functionals correct both quantities, whereas DFT+U does not. We recommend local, range-separated hybrids for the accurate modeling of catalysis in transition metal oxides at only a modest increase in computational cost over semilocal DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Surface collective modes in the topological insulators Bi 2 Se 3 and Bi 0.5 Sb 1.5 Te 3-x Se x

In this study, we used low-energy, momentum-resolved inelastic electron scattering to study surface collective modes of the three-dimensional topological insulators Bi 2 Se 3 and Bi 0.5 Sb 1.5 Te 3-x Se x . Our goal was to identify the “spin plasmon” predicted by Raghu and co-workers [Phys. Rev. Lett. 104, 116401 (2010)]. Instead, we found that the primary collective mode is a surface plasmon arising from the bulk, free carriers in these materials. This excitation dominates the spectral weight in the bosonic function of the surface χ''(q,ω) at THz energy scales, and is the most likely origin of a quasiparticle dispersion kink observed in previous photoemission experiments. Our study suggests that the spin plasmon may mix with this other surface mode, calling for a more nuanced understanding of optical experiments in which the spin plasmon is reported to play a role.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1980

The contribution of the diffuse light component to the topographic effect on remotely sensed data

The topographic effect is measured by the difference between the global radiance from inclined surfaces as a function of their orientation relative to the sensor position and light source. The short wave radiant energy incident on a surface is composed of direct sunlight, scattered skylight, and light reflected from surrounding terrain. The latter two components are commonly known as the diffuse component. The contribution of the diffuse light component to the topographic effect was examined and the significance of this diffuse component with respect to two direct radiance models was assessed. Diffuse and global spectral radiances were measured for a series of slopes and aspects of a uniform and surface in the red and photographic infrared parts of the spectrum, using a nadir pointing two channel handheld radiometer. The diffuse light was found to produce a topographic effect which varied from the topographic effect for direct light. The topographic effect caused by diffuse light was found to increase slightly with solar elevation and wavelength for the channels examined. The correlations between data derived from two simple direct radiance simulation models and the field data were not significantly affected when the diffuse component was removed from the radiances. Radiances from a 60 percent reflective surface, assuming no atmospheric path radiance, the diffuse light topographic effect contributed a maximum range of 3 pixel values in simulated LANDSAT data from all aspects with slopes up to 30 degrees.

Justice, C.↗

NASA NTRS1992

Emissivity of terrestrial materials in the 8-14 microns atmospheric window

Remotely sensed infrared radiance emitted by a surface is a function both of its kinetic temperature and its spectral emissivity. Consequently, assumptions are usually made about the emissivity of earth surface materials to allow their temperatures to be determined, or vice versa. To increase the accuracy of these assumptions, the directional hemispherical spectral reflectance of a wide range of natural earth surface materials has been measured and is summarized here. These include igneous, metamorphic, and sedimentary rocks, desert varnish, soils, vegetation, water, and ice. Kirchhoff's Law can be used to predict directional spectral emissivity from these data.

Salisbury, John W.↗

DOE OSTI2016

Hyperspherical Sparse Approximation Techniques for High-Dimensional Discontinuity Detection

This work proposes a hyperspherical sparse approximation framework for detecting jump discontinuities in functions in high-dimensional spaces. The need for a novel approach results from the theoretical and computational inefficiencies of well-known approaches, such as adaptive sparse grids, for discontinuity detection. Our approach constructs the hyperspherical coordinate representation of the discontinuity surface of a function. Then sparse approximations of the transformed function are built in the hyperspherical coordinate system, with values at each point estimated by solving a one-dimensional discontinuity detection problem. Due to the smoothness of the hypersurface, the new technique can identify jump discontinuities with significantly reduced computational cost, compared to existing methods. Several approaches are used to approximate the transformed discontinuity surface in the hyperspherical system, including adaptive sparse grid and radial basis function interpolation, discrete least squares projection, and compressed sensing approximation. Moreover, hierarchical acceleration techniques are also incorporated to further reduce the overall complexity. In conclusion, rigorous complexity analyses of the new methods are provided, as are several numerical examples that illustrate the effectiveness of our approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

A density functional theory analysis of the adsorption and surface chemistry of inorganic iodine species on graphitea

In the event of a nuclear accident, fission products may be released into the environment. The release of 131 I is of particular concern to human health. Iodine can be captured using a number of materials and frequently, this is accomplished with activated carbon impregnated with organic bases. Previous studies have used DFT and the graphite (0001) surface as a surrogate for adsorption, those studies focus on the species I • , I 2 , and CH 3 I. In this work we perform an ab initio study of the adsorption onto the surface of a graphite sheet of I 2 , CH 3 I, and inorganic acidic iodine species (HI, HOI, HIO 2 , and HIO 3 ), which were selected to examine the possible effect of oxidation state on adsorption. The PBE exchange-correlation functional with D3 dispersion was employed. It was found that for molecular iodine, the iodine atoms tended to either situate above the center of a hexagonal site on the graphite or directly atop a carbon atom with the lighter components resting closer to the graphite. For each species the relative binding energies spanned the range of 21–33 kJ mol -1 and graphite-iodine distance was in the range of 3.52–3.93 Å. In all cases we found no significant charge transfer between the iodine species and the graphite, thus we conclude that all the iodine species studied undergo strong physisorption to the graphite.

Ritzmann, Andrew M.↗

DOE OSTI2022

Surface reaction for efficient and stable inverted perovskite solar cells

We report perovskite solar cells (PSCs) with an inverted structure (often referred to as the p-i-n architecture) are attractive for future commercialization due to their easily scalable fabrication, reliable operation, and compatibility with a wide range of perovskite-based tandem device architectures. However, the power conversion efficiency (PCE) of p-i-n PSCs falls behind n-i-p (or normal) structure counterparts. This large performance gap could undermine efforts to adopt p-i-n architectures, despite their other advantages. Given the remarkable advances in perovskite bulk materials optimization over the past decade, interface engineering has become the most important strategy to push PSC performance to its limit. Here, we report a reactive surface engineering approach based on a simple post-growth treatment of 3-(Aminomethyl)pyridine (3-APy) on top of a perovskite thin film. First, the 3-APy molecule selectively reacts with surface FA+, reducing perovskite surface roughness and surface potential fluctuations associated with surface steps/terraces. Second, the reaction product on the perovskite surface decreases the formation energy of charged iodine-vacancies, leading to effective n-type doping with a reduced work function in the surface region. With this reactive surface engineering, the resulting p-i-n PSCs obtained a PCE over 25%, along with retaining 87% of the initial PCE after over 2400 h of one-sun operation at about 55 degrees C in air.

14 SOLAR ENERGY↗

DOE OSTI2015

Fundamental Impact of Humidity on SOFC Cathode ORR

Although solid oxide fuel cells (SOFC) have demonstrated excellent performance, the durability of SOFCs under real working conditions is still an issue for commercial deployment. In particular cathode exposure to atmospheric air contaminants, such as humidity, can result in long-term performance degradation issues. Therefore, a fundamental understanding of the interaction between water molecules and cathodes is essential to resolve this issue and further enhance cathode durability. In order to study the effects of humidity on the oxygen reduction reaction (ORR), we used in-situ 18 O isotope exchange techniques to probe the exchange of water with two of themost common SOFC cathode materials, (La 0.8 Sr 0.2 ) 0.95 MnO 3±δ (LSM) and La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF). In this experiment, heavy water, D 2 O (with a mass/charge ratio of m/z = 20), is used to avoid the overlapping of H 2 O and the 18 O 2 cracking fraction, which both provide a peak at m/z = 18. A series of temperature programmed isotope exchange measurements were performed to comprehensively study the interaction of water with the cathode surface as a function of temperature, oxygen partial pressure, and water vapor concentration. The results suggest that water and O 2 share the same surface exchange sites, leading to competitive adsorption. Our findings show that water prefers to exchange with LSCF at lower temperatures, around 300–450°C. For LSM, O 2 is more favorable than water to be adsorbed on the surface and the presence of O 2 limits water exchange. The experimental data are summarized in a Temperature-PO 2 diagram to help visualize how the exchange of water on each material depends on the operating conditions.

30 DIRECT ENERGY CONVERSION↗

NASA NTRS2002

Nanomanipulation and Lithography for Carbon Nanotube Based Nondestructive Evaluation Sensor Development

Carbon nanotubes (CNTs) offer great potential for advanced sensor development due to the unique electronic transport properties of the material. However, a significant obstacle to the realization of practical CNT devices is the formation of reliable and reproducible CNT to metallic contacts. In this work, scanning probe techniques are explored for both fabrication of metallic junctions and positioning of singlewalled CNTs across these junctions. The use of a haptic force feedback interface to a scanning probe microscope is used to enable movement of nanotubes over micron length scales with nanometer precision. In this case, imaging of the surface is performed with light or intermittent contact to the surface. Increased tip-to-sample interaction forces are then applied to either create junctions or position CNTs. The effect of functionalization of substrate surfaces on the movement and tribology of the materials is also studied. The application of these techniques to the fabrication of CNT-based sensors for nondestructive evaluation applications is discussed.

Wincheski, Buzz↗

NASA NTRS2011

Imaging Asteroid 4 Vesta Using the Framing Camera

The Framing Camera (FC) onboard the Dawn spacecraft serves a dual purpose. Next to its central role as a prime science instrument it is also used for the complex navigation of the ion drive spacecraft. The CCD detector with 1024 by 1024 pixels provides the stability for a multiyear mission and its high requirements of photometric accuracy over the wavelength band from 400 to 1000 nm covered by 7 band-pass filters. Vesta will be observed from 3 orbit stages with image scales of 227, 63, and 17 m/px, respectively. The mapping of Vesta s surface with medium resolution will be only completed during the exit phase when the north pole will be illuminated. A detailed pointing strategy will cover the surface at least twice at similar phase angles to provide stereo views for reconstruction of the topography. During approach the phase function of Vesta was determined over a range of angles not accessible from earth. This is the first step in deriving the photometric function of the surface. Combining the topography based on stereo tie points with the photometry in an iterative procedure will disclose details of the surface morphology at considerably smaller scales than the pixel scale. The 7 color filters are well positioned to provide information on the spectral slope in the visible, the depth of the strong pyroxene absorption band, and their variability over the surface. Cross calibration with the VIR spectrometer that extends into the near IR will provide detailed maps of Vesta s surface mineralogy and physical properties. Georeferencing all these observation will result in a coherent and unique data set. During Dawn s approach and capture FC has already demonstrated its performance. The strong variation observed by the Hubble Space Telescope can now be correlated with surface units and features. We will report on results obtained from images taken during survey mode covering the whole illuminated surface. Vesta is a planet-like differentiated body, but its surface gravity and escape velocity are comparable to those of other asteroids and hence much smaller than those of the inner planets or

Keller, H. Uwe↗