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All sources NASA NTRS DOE OSTI

DOE OSTI2014

Microscopic origin of the 1.3 G{sub 0} conductance observed in oxygen-doped silver quantum point contacts

Besides the peak at one conductance quantum, G{sub 0}, two additional features at ∼0.4 G{sub 0} and ∼1.3 G{sub 0} have been observed in the conductance histograms of silver quantum point contacts at room temperature in ambient conditions. In order to understand such feature, here we investigate the electronic transport and mechanical properties of clean and oxygen-doped silver atomic contacts by employing the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that, unlike clean Ag single-atom contacts showing a conductance of 1 G{sub 0}, the low-bias conductance of oxygen-doped Ag atomic contacts depends on the number of oxygen impurities and their binding configuration. When one oxygen atom binds to an Ag monatomic chain sandwiched between two Ag electrodes, the low-bias conductance of the junction always decreases. In contrast, when the number of oxygen impurities is two and the O-O axis is perpendicular to the Ag-Ag axis, the transmission coefficients at the Fermi level are, respectively, calculated to be 1.44 for the junction with Ag(111) electrodes and 1.24 for that with Ag(100) electrodes, both in good agreement with the measured value of ∼1.3 G{sub 0}. The calculated rupture force (1.60 nN for the junction with Ag(111) electrodes) is also consistent with the experimental value (1.66 ± 0.09 nN), confirming that the measured ∼1.3 G{sub 0} conductance should originate from Ag single-atom contacts doped with two oxygen atoms in a perpendicular configuration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Life and death in the microcirculation: a role for angiotensin II

OBJECTIVE: Angiotensin II (ANGII) plays a critical role in the maintenance of the microcirculation and in the anatomical loss of microvessels (rarefaction) that occurs in low renin forms of hypertension and in animals fed a high-salt diet. Elevations in sodium intake can trigger a series of hemodynamic and hormonal responses culminating in a substantial rarefaction of small arterioles and capillaries in both normal and reduced renal mass hypertensive rats. METHODS: Immunohistochemistry, Northern blot, and reverse transcription-polymerase chain reaction (RT-PCR) analysis of microdissected blood vessels were used to localize ANGII receptors in the microcirculation. Chronic infusion of ANGII and other physiologic and pharmacologic manipulations of the reninangiotensin system in rats was combined with morphologic and mathematical analysis of the network architecture. RESULTS: We have shown that rarefaction of the microcirculation can cause an increase in total peripheral resistance, reduced tissue perfusion, decreased oxygen delivery, and impaired organ function. Although the mechanisms by which this occurs are not well understood, a number of key observations point to a role for the renin-angiotensin system in this effect. First, ANGII infused systemically at subpressor levels, or locally into the skeletal muscle interstitium, can induce significant microvessel growth. Second, localization of ANGII receptor proteins by immunohistochemistry and Western blotting and RNA localization by RT-PCR confirm the presence of AT1 receptors, which are growth-stimulatory, and AT2 receptors, which are growth-inhibitory in the microcirculation. Third, maintenance of ANGII at normal levels during periods of hypertension or high-salt diet completely eliminates rarefaction. CONCLUSIONS: Taken together, these results support the hypothesis that ANGII acting through AT1- and AT2-receptor mechanisms modulate vessel density during high-salt diet and hypertension.

Review↗

DOE OSTI2022

A colorimetric method to measure in vitro nitrogenase functionality for engineering nitrogen fixation

Biological nitrogen fixation (BNF) is the reduction of N 2 into NH 3 in a group of prokaryotes by an extremely O 2 -sensitive protein complex called nitrogenase. Transfer of the BNF pathway directly into plants, rather than by association with microorganisms, could generate crops that are less dependent on synthetic nitrogen fertilizers and increase agricultural productivity and sustainability. In the laboratory, nitrogenase activity is commonly determined by measuring ethylene produced from the nitrogenase-dependent reduction of acetylene (ARA) using a gas chromatograph. The ARA is not well suited for analysis of large sample sets nor easily adapted to automated robotic determination of nitrogenase activities. Here, we show that a reduced sulfonated viologen derivative (S 2 V red ) assay can replace the ARA for simultaneous analysis of isolated nitrogenase proteins using a microplate reader. We used the S 2 V red to screen a library of NifH nitrogenase components targeted to mitochondria in yeast. Two NifH proteins presented properties of great interest for engineering of nitrogen fixation in plants, namely NifM independency, to reduce the number of genes to be transferred to the eukaryotic host; and O 2 resistance, to expand the half-life of NifH iron-sulfur cluster in a eukaryotic cell. This study established that NifH from Dehalococcoides ethenogenes did not require NifM for solubility, [Fe-S] cluster occupancy or functionality, and that NifH from Geobacter sulfurreducens was more resistant to O 2 exposure than the other NifH proteins tested. It demonstrates that nitrogenase components with specific biochemical properties such as a wider range of O 2 tolerance exist in Nature, and that their identification should be an area of focus for the engineering of nitrogen-fixing crops.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

A survey of luminous high-redshift quasars with SDSS and Wise. II. The bright end of the quasar luminosity function at z ∼ 5

This is the second paper in a series on a new luminous z ∼ 5 quasar survey using optical and near-infrared colors. Here we present a new determination of the bright end of the quasar luminosity function (QLF) at z ∼ 5. Combining our 45 new quasars with previously known quasars that satisfy our selections, we construct the largest uniform luminous z ∼ 5 quasar sample to date, with 99 quasars in the range of 4.7 ≤ z < 5.4 and −29 < M {sub 1450} ≤ −26.8, within the Sloan Digital Sky Survey (SDSS) footprint. We use a modified 1/V {sub a} method including flux limit correction to derive a binned QLF, and we model the parametric QLF using maximum likelihood estimation. With the faint-end slope of the QLF fixed as α = −2.03 from previous deeper samples, the best fit of our QLF gives a flatter bright end slope β = −3.58 ± 0.24 and a fainter break magnitude M{sub 1450}{sup ∗} = −26.98 ± 0.23 than previous studies at similar redshift. Combined with previous work at lower and higher redshifts, our result is consistent with a luminosity evolution and density evolution model. Using the best-fit QLF, the contribution of quasars to the ionizing background at z ∼ 5 is found to be 18%–45% with a clumping factor C of 2–5. Our sample suggests an evolution of radio loud fraction with optical luminosity but no obvious evolution with redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Surface Functionalized Nanostructured Ceramic Sorbents for the Effective Collection and Recovery of Uranium from Seawater

The ability to collect uranium from seawater offers the potential for a nearly limitless fuel supply for nuclear energy. We evaluated the use of functionalized nanostructured sorbents for the collection and recovery of uranium from seawater. Extraction of trace minerals from seawater and brines is challenging due to the high ionic strength of seawater, low mineral concentrations, and fouling of surfaces over time. We demonstrate that rationally assembled sorbent materials that integrate high affinity surface chemistry and high surface area nanostructures into an application relevant micro/macro structure enables collection performance that far exceeds typical sorbent materials. High surface area nanostructured silica with surface chemistries composed of phosphonic acid, phosphonates, 3,4 hydroxypyridinone, and EDTA showed superior performance for uranium collection. A few phosphorous-based commercial resins, specifically Diphonix and Ln Resin, also performed well. We demonstrate an effective and environmentally benign method of stripping the uranium from the high affinity sorbents using inexpensive nontoxic carbonate solutions. The cyclic use of preferred sorbents and acidic reconditioning of materials was shown to improve performance. Composite thin films composed of the nanostructured sorbents and a porous polymer binder are shown to have excellent kinetics and good capacity while providing an effective processing configuration for trace mineral recovery from solutions. Initial work using the composite thin films shows significant improvements in processing capacity over the previously reported sorbent materials.

green mining↗

DOE OSTI2025

Accelerating Resilience of the Community through Holistic Engagement and use of Renewables (ARCHER) Planning Framework

The primary objective of the Accelerating Resilience of the Community through Holistic Engagement and Use of Renewables (ARCHER) initiative was to identify and incorporate the unique variations in energy burden, social vulnerability, living conditions, and access to essential services that differ across communities. By accounting for these localized factors—down to the neighborhood level—the project supports more targeted and effective investments in community resilience. The framework seeks to establish practical planning guidance, methods, and performance measures for community energy resilience, integrate community-level and electric utility system resilience planning, and assess its effectiveness through comparison with conventional and operational planning approaches. A key component of the project was its data exchange platform, which is used to evaluate and demonstrate the tools, methodologies, and planning approaches developed through ARCHER. This open-source platform enables developers and vendors of distribution and outage management systems to build upon the research by incorporating its concepts into their own tools and workflows. This capability is enabled by the transparent availability of data, functional requirements, and the underlying information model. The project yielded several important insights. First, meaningful engagement with communities is essential to achieving comprehensive resilience outcomes. Second, resilience planning is most effective when electric grid considerations and broader community needs are addressed in a coordinated manner. Third, the use of platforms that allow for real-time input from communities can enhance utility responsiveness during restoration activities. Fourth, a structured and systematic planning approach can successfully translate ARCHER concepts into practice. Fifth, the development of an integrated metric that reflects both grid performance and community impacts provides a more holistic basis for evaluating resilience. Finally, incorporating community engagement and equity considerations into grid operations is critical, particularly during severe weather events that result in extended outages.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2000

Phase-Shifting Liquid Crystal Point-Diffraction Interferometry

Microgravity fluid physics experiments frequently measure concentration and temperature. Interferometers such as the Twyman Green illustrated have performed full-field measurement of these quantities. As with most such devices, this interferometer uses a reference path that is not common with the path through the test section. Recombination of the test and reference wavefronts produces interference fringes. Unfortunately, in order to obtain stable fringes, the alignment of both the test and reference paths must be maintained to within a fraction of the wavelength of the light being used for the measurement. Otherwise, the fringes will shift and may disappear. Because these interferometers are extremely sensitive to bumping, jarring and transmitted vibration, they are typically mounted on optical isolation tables. Schlieren deflectometers or the more recent Shack-Hartmann wavefront sensors also measure concentration and temperature in laboratory fluid flows. Ray optics describe the operation of both devices. In a schlieren system, an expanded, collimated beam passes through a test section where refractive index gradients deflect rays. A lens focuses the beam to a filter placed in the rear focal plane of the decollimating lens. In a quantitative color schlieren system, gradients in the index of refraction appear as colors in the field of view due to the action of the color filter. Since sensitivity is a function of the focal length of the decollimating lens, these systems are rather long and filter fabrication and calibration is rather difficult. A Shack-Hartmann wavefront sensor is an array of small lenslets. Typical diameters are on the order of a few hundred microns. Since these lenslets divide the test section into resolution elements, the spatial resolution can be no smaller than an individual lenslet. Such a device was recently used to perform high-speed tomography of heated air exiting a 1.27 cm diameter nozzle. While these wavefront sensors are very compact, the limited spatial resolution and the methods required for data reduction suggest that a more useful instrument needs to be developed. The category of interferometers known as common path interferometers can eliminate much of the vibration sensitivity associated with traditional interferometry as described above. In these devices, division of the amplitude of the wavefront following the test section produces the reference beam. Examples of these instruments include shearing and point diffraction interferometers. In the latter case, shown schematically, a lens focuses light passing through the test section onto a small diffracting object. Such objects are typically either a circle of material on a high quality glass plate or a small sphere in a glass cell. The size of the focused spot is several times larger than the object so that the light not intercepted by the diffracting object forms the test beam while the diffracted light generates a spherical reference beam. While this configuration is mechanically stable, phase shifting one beam with respect to the other is difficult due to the common path. Phase shifting enables extremely accurate measurements of the phase of the interferogram using only gray scale intensity measurements and is the de facto standard of industry. Mercer and Creath 2 demonstrated phase shifting in a point diffraction interferometer using a spherical spacer in a liquid crystal cell as the diffracting object. By changing the voltage across the cell, they were able to shift the phase of the undiffracted beam relative to the reference beam generated by diffraction from the sphere. While they applied this technology to fluid measurements, the device shifted phase so slowly that it was not useful for studying transient phenomena. We have identified several technical problems that precluded operation of the device at video frame rates and intend to solve them to produce a phase-shifting liquid crystal point-diffraction interferometer operating at video frame rates. The first task is to produce high contrast fringes. Since the diffracted beam is much weaker than the transmitted beam, interferograms have poor contrast unless a dye is added to the liquid crystal to reduce the intensity of the undiffracted light. Dyes previously used were not rigorously characterized and suffered from hysteresis in both the initial alignment state of the device and the electro-optic switching characteristics. Hence, our initial effort will identify and characterize dyes that do not suffer from these difficulties and are readily soluble in the liquid crystal host. Since the ultimate goal of this research is to produce interferometers capable of phase shifting at video frame rates, we will quantify the difference in switching times between ferroelectric and nematic liquid crystals. While we have more experience with nematic crystals, they typically switch more slowly than ferroelectric cells. As part of that effort, we will investigate the difference in the modulation of the interferograms as a function of the type of liquid crystal in the cell. Because the temporal switching response of a liquid crystal cell is directly related its thickness, we intend to explore techniques required to produce cells that are as thin as possible. However, the cells must still produce a total phase shift of two pi radians.

Griffin, DeVon W.↗

DOE OSTI2015

Gate controlled electronic transport in monolayer MoS{sub 2} field effect transistor

The electronic spin and valley transport properties of a monolayer MoS{sub 2} are investigated using the non-equilibrium Green's function formalism combined with density functional theory. Due to the presence of strong Rashba spin orbit interaction (RSOI), the electronic valence bands of monolayer MoS{sub 2} are split into spin up and spin down Zeeman-like texture near the two inequivalent vertices K and K′ of the first Brillouin zone. When the gate voltage is applied in the scattering region, an additional strong RSOI is induced which generates an effective magnetic field. As a result, electron spin precession occurs along the effective magnetic field, which is controlled by the gate voltage. This, in turn, causes the oscillation of conductance as a function of the magnitude of the gate voltage and the length of the gate region. This current modulation due to the spin precession shows the essential feature of the long sought Datta-Das field effect transistor (FET). From our results, the oscillation periods for the gate voltage and gate length are found to be approximately 2.2 V and 20.03a{sub B} (a{sub B} is Bohr radius), respectively. These observations can be understood by a simple spin precessing model and indicate that the electron behaviors in monolayer MoS{sub 2} FET are both spin and valley related and can easily be controlled by the gate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Electronic structure of chromium trihalides beyond density functional theory

In this work, we explore the electronic band structure of freestanding monolayers of chromium trihalides Cr X 3 , X = Cl, Br, I, within an advanced ab initio theoretical approach based on the use of Green's function functionals. We compare the local density approximation with the quasiparticle self-consistent GW (QS GW ) approximation and its self-consistent extension ( QS G W ^ ) by solving the particle-hole ladder Bethe-Salpeter equations to improve the effective interaction W . We show that, at all levels of theory, the valence band consistently changes shape in the sequence Cl → Br → I , and the valence band maximum shifts from the M point to the Γ point. By analyzing the dynamic and momentum-dependent self-energy, we show that QS G W ^ adds to the localization of the systems in comparison with QS GW , thereby leading to a narrower band and reduced amount of halogens in the valence band manifold. Further analysis shows that X = Cl is most strongly correlated, and X = I is least correlated (most bandlike) as the hybridization between Cr d and X p enhances in the direction Cl → Br → I . For CrBr 3 and CrI 3 , we observe remarkable differences between the QS GW and QS G W ^ valence band structures, while their eigenfunctions are very similar. We show that weak perturbations, like moderate strain, weak changes to the d - p hybridization, and adding small U , can flip the valence band structures between these two solutions in these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Hydrothermal solubility of Dy hydroxide as a function of pH and stability of Dy hydroxyl aqueous complexes from 25 to 250 °C

The rare earth elements (REE) have important applications in green energy technologies. The formation of mineral deposits in geologic systems commonly involves hydrothermal fluids which can mobilize the REE. However, the REE speciation is not well known as a function of pH. The thermodynamic properties of REE hydroxyl complexes used in geochemical models are based on the Helgeson-Kirkham-Flowers (HKF) equation of state parameters which were derived by extrapolation of low temperature experimental and estimated data. In this study, Dy hydroxide solubility experiments are combined with available literature data to improve these models from 25 to 250 °C and optimize the thermodynamic properties of Dy 3+ and Dy hydroxyl complexes using GEMSFITS. Batch-type solubility experiments were conducted from 150 to 250 °C and at saturated water vapor pressure in perchloric acid solutions with initial pH values of 2 to 5 in 0.5 pH unit increments. The measured solubility of Dy hydroxide is retrograde with temperature and decreases with pH. The logarithm of total dissolved Dy molality ranges from –2.3 to –5.3 at 150 °C (pH 4.7–5.5), from –2.4 to –5.6 at 200 °C (pH 3.9–5.1), and from –3.7 to –6.9 at 250 °C (pH of 3.4 and 5.0). The optimized standard partial molal Gibbs energies of formation (Δ f G° T ) derived for Dy 3+ and DyOH 2+ display a close to linear relationship with temperature, fitting with previous optimizations based on DyPO 4 solubility data in the literature. A comparison of the optimized ΔfG°T values for aqueous Dy species with predictions from available HKF parameters indicates significant differences ranging from +11 to –26 kJ/mol between 25 and 250 °C. The experimental fits are used to derive the Dy hydroxide solubility products (K s0 ) and formation constants for the hydrolysis of Dy (β n with n = 1 to 3; Dy 3+ + nOH – = DyOH n 3-n ) as a function of temperature. The optimization method presented yields accurate thermodynamic properties for the Dy 3+ aqua ions and the DyOH 2+ species at the acidic to mildly acidic pH studied whereas more experimental work is needed at near-neutral and alkaline conditions to better constrain the other hydroxyl complexes. Furthermore, the optimized thermodynamic data have a significant impact on geochemical modeling of the mobility and solubility of REE minerals in acidic hydrothermal fluids.

58 GEOSCIENCES↗

DOE OSTI2014

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Suppressing CO formation in low-temperature methanol steam reforming via Ce-modified CuZnGa layered oxide catalysts

Cu-based layered double hydroxides (LDHs) are widely recognized as effective catalysts for low-temperature methanol steam reforming, yet achieving high hydrogen productivity together with near-complete suppression of CO formation remains challenging. Here, we report the synthesis and evaluation of a series of CuZnGa LDH-derived catalysts and Ce-modified analogues prepared via an aqueous miscible organic method, which enables high metal dispersion and precise structural control. The optimized CuZnGa catalyst exhibits a hydrogen production rate of 16.9 µmol H 2 ·g cat −1 ·s −1 at 180 °C with an H 2 /CO ratio exceeding 3500, outperforming many state-of-the-art low-temperature systems. Importantly, the incorporation of small amounts of Ce further suppresses CO formation while maintaining high hydrogen productivity. Combined spectroscopic characterization and density functional theory calculations reveal that Ce is incorporated into the LDH lattice by substituting Ga 3+ sites up to a critical threshold, beyond which highly dispersed CeO x species are formed. These species provide mobile lattice oxygen that participates in a Mars-van Krevelen-type pathway, selectively oxidizing CO and suppressing the reverse water-gas shift reaction. This study establishes a clear relationship between Ce speciation, oxygen mobility, and catalytic selectivity in LDH-derived systems. The resulting catalysts demonstrate the potential of interface-engineered Cu-based materials for efficient low-temperature hydrogen production with minimal CO contamination.

09 BIOMASS FUELS↗

NASA NTRS2019

Radiometric Calibration of A Non-Imaging Airborne Spectrometer To Measure the Greenland Ice Sheet Surface

Methods to radiometrically calibrate a non-imaging airborne visible-to-shortwave infrared (VSWIR) spectrometer to measure the Greenland ice sheet surface are presented. Airborne VSWIR measurement performance for bright Greenland ice and dark bare rock/soil targets is compared against the MODerate resolution atmospheric TRANsmission (MODTRAN ® ) radiative transfer code (version 6.0), and a coincident Landsat 8 Operational Land Imager (OLI) acquisition on 29 July 2015 during an in-flight radiometric calibration experiment. Airborne remote sensing flights were carried out in northwestern Greenland in preparation for the Ice, Cloud, and land Elevation Satellite 2 (ICESat-2) laser altimeter mission. A total of nine science flights were conducted over the Greenland ice sheet, sea ice, and open-ocean water. The campaign's primary purpose was to correlate green laser pulse penetration into snow and ice with spectroscopic-derived surface properties. An experimental airborne instrument configuration that included a nadir-viewing (looking downward at the surface) non-imaging Analytical Spectral Devices (ASD) Inc. spectrometer that measured upwelling VSWIR (0.35 to 2.5 µm) spectral radiance (Wm −2 sr −1 µm −1 ) in the two-color Slope Imaging Multi-polarization Photon-Counting Lidar's (SIMPL) ground instantaneous field of view, and a zenith-viewing (looking upward at the sky) ASD spectrometer that measured VSWIR spectral irradiance (W m −2 nm −1 ) was flown. National Institute of Standards and Technology (NIST) traceable radiometric calibration procedures for laboratory, in-flight, and field environments are described in detail to achieve a targeted VSWIR measurement requirement of within 5 % to support calibration/validation efforts and remote sensing algorithm development. Our MODTRAN predictions for the 29 July flight line over dark and bright targets indicate that the airborne nadir-viewing spectrometer spectral radiance measurement uncertainty was between 0.6 % and 4.7 % for VSWIR wavelengths (0.4 to 2.0 µm) with atmospheric transmittance greater than 80 %. MODTRAN predictions for Landsat 8 OLI relative spectral response functions suggest that OLI is measuring 6 % to 16 % more top-of-atmosphere (TOA) spectral radiance from the Greenland ice sheet surface than was predicted using apparent reflectance spectra from the nadir-viewing spectrometer. While more investigation is required to convert airborne VSWIR spectral radiance into atmospherically corrected airborne surface reflectance, it is expected that airborne science flight data products will contribute to spectroscopic determination of Greenland ice sheet surface optical properties to improve understanding of their potential influence on ICESat-2 measurements.

Christopher J. Crawford↗

DOE OSTI2016

Technical Note: On GAFChromic EBT-XD film and the lateral response artifact

Purpose: The new radiochromic film, GAFChromic EBT-XD, contains the same active material, lithium-10,12-pentacosadiynoate, as GAFChromic EBT3, but the crystalline form is different. This work investigates the effect of this change on the well-known lateral response artifact when EBT-XD film is digitized on a flatbed scanner. Methods: The dose response of a single production lot of EBT-XD was characterized by scanning an unexposed film plus a set of films exposed to doses between 2.5 and 50 Gy using 6 MV photons. To characterize the lateral response artifact, the authors used the unexposed film plus a subset of samples exposed to doses between 20 and 50 Gy. Digital images of these films were acquired at seven discrete lateral locations perpendicular to the scan direction on three Epson 10000XL scanners. Using measurements at the discrete lateral positions, the scanner responses were determined as a function of the lateral position of the film. From the data for each scanner, a set of coefficients were derived whereby measured response values could be corrected to remove the effects of the lateral response artifact. The EBT-XD data were analyzed as in their previous work and compared to results reported for EBT3 in that paper. Results: For films scanned in the same orientation and having equal responses, the authors found that the lateral response artifact for EBT-XD and EBT3 films was remarkably similar. For both films, the artifact increases with increased net response. However, as EBT-XD is less sensitive than EBT3, a greater exposure dose is required to reach the same net response. On this basis, the lower sensitivity of EBT-XD relative to EBT3 results in less net response change for equal exposure and a reduction in the impact of the lateral response artifact. Conclusions: The shape of the crystalline active component in EBT-XD and EBT3 does not affect the fundamental existence of the lateral response artifact when the films are digitized on flatbed scanners. Owing its lower sensitivity, EBT-XD film requires higher dose to reach the same response as EBT3, resulting in lesser impact of the lateral response artifact. For doses >10 Gy, the slopes of the EBT-XD red and green channel dose response curves are greater than the corresponding ones for EBT3. For these two reasons, the authors prefer EBT-XD for doses exceeding about 10 Gy.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2015

Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations

Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C{sub 60} fullerene. As a typical example, we consider [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C{sub 60} and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C{sub 60} is an order of magnitude larger than the one for PCBM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRSDate not supplied

Innovative Features of NASA's Celestial Mapping System to Support Exploration in the Lunar South Pole

Introduction: NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include 1) Equipment planning and optimized placement on Lunar surface 2) Line of sight (visibility ) analysis 3) Powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) Visualization of de-rived mapping products (e.g. resource maps), and 5) Data engine for hosting new observations that are not available in other contemporary lunar data tools. CMS is built on the foundation of powerful NASA WorldWind globe engines. In near future, users will be able to simultaneously deploy CMS onto multiple hardware configurations and platforms such as Windows, Linux, iOS and Android. The users will also have the flexibility to update to the latest imagery and terrain datasets as they are being acquired (in real time) before and/or during the exploration mission. CMS is also capable of consumption and analysis of data from locally hosted and external sources. It supports Open Geospatial Consorti-um (OGC) data and file standards, with current integrations of datasets from the Astrogeology Science Center of USGS which include global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya) with the capability of integrating more datasets. With development experience in both the end-user application and planetary engine side, CMS is also able to adapt to newer Lunar cartography standards as they develop and become recognized by international geospatial panels. Overcoming Polar Distortions: 3D geospatial applications traditionally suffer from significant distortion of imagery at the poles due to following reasons – 1) distortions in the source imagery 2) Incompatible tessellation algorithm on the poles 3) map projections. In the lunar context, with the focus on the South pole, this is not acceptable. The CMS team is researching ways to address polar distortion of imagery with new tessellation algorithms and by reprojecting the data using projections that are more accurate in polar scenarios. Figure1 shows the potential error introduced by different tessellation methods, represented by the red and green circles for Shoemaker crater. There is ~2 Km difference in the placement of the crater. Line of Sight Analysis and Traverse Planning: We have developed a built-in line of sight analysis (LOS) tool in CMS that analyzes the terrain profile and obstructions and provides the visibility of a given terrain for a remote observer. Figure 2 shows the viewshed analysis on the PSR in Nobile region. The PSR was created with help of HORUS generated images. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. This analysis was ex-tended further to set different heights for various observers and then perform the viewshed analysis. Combining the different visibility profiles can help designing improved traverses within the crater.

Geospatial Mapping↗

NASA NTRSDate not supplied

Innovative Features of NASA's Celestial Mapping System to Support Exploration in the Lunar South Pole

Geospatial Mapping↗

DOE OSTI2014

Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, –CH{sub 2}, groups and the other one is composed of one, two, or three –CH{sub 2} groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, –COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au–S bonds localized at the molecule-electrode interfaces and the electronic coupling between –COOH and S dominate the low-bias junction conductance. Following the increase of the number of the –CH{sub 2} groups, the coupling between –COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗