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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Metalorganic chemical vapor deposition of ZnGeN 2 films on GaN: effects of cation stoichiometry on surface morphology and crystallinity

Novel optoelectronic device designs based on the heterostructures of III-N and II-IV-N 2 are promising to advance device performance significantly. For example, by utilizing InGaN-ZnGeN 2 quantum well (QW) structures instead of pure InGaN, the band structure engineering in the QW active region can lead to improved electron-hole wavefunction overlap, and thus enhance the radiative efficiency for photon generation. These novel heterostructures have great potential to address the current challenge of low quantum efficiency in InGaN QW based light emitting diodes emitting in green and beyond. The materials development of ZnGeN 2 is still at an early stage as compared to the much matured GaN material system. In an ideal octet rule preserving ordered structure of ZnGeN 2 , every N atom is coordinated by exactly two Zn and two Ge atoms. However, local violation of octet rule can be caused by non-ideal coordination of N by the cations. The disordered structure is thermodynamically less favorable but can still be achieved, for example, in kinetics-limited growth regime. The ordered ZnGeN 2 has a bandgap very close to that of GaN (~3.4 eV) and a lattice mismatch of <0.1% with GaN. Interestingly, the valence band of ZnGeN 2 has been predicted to be ~1 eV above that of GaN, which has inspired novel designs for high efficiency light emitters. In this work, we investigated the metalorganic chemical vapor deposition (MOCVD) of ZnGeN 2 films on GaN/c-sapphire templates. Diethylzinc (DEZn), germane (GeH4) and ammonia were used as the precursors for Zn, Ge and N, respectively. A systematic study was conducted to investigate the cation stoichiometry as a function of growth temperature (TG), total reactor pressure (P) and DEZn/GeH 4 molar flow rate ratio (RII/IV). Under the investigated growth window, the Zn/(Zn+Ge) composition in the films, determined from energy dispersive X-ray spectroscopy, decreased monotonically with increase in TG but increased with increase in P and RII/IV. Atom probe tomography data did not indicate the presence of any secondary phases such as Zn 3 N 2 or Ge 3 N 4 . The surface morphology and crystallinity of the grown films had strong correlation with the Zn/(Zn+Ge) composition. The scanning electron microscopy images showed that the near-stoichiometric films have planar surfaces whereas Zn-rich films had crystallites on their surface and the Zn-poor films had faceted surface. Scanning transmission electron microscopy (STEM) imaging revealed that the Zn-rich and Zn-poor films have columnar and filament-like morphology, respectively, whereas the near-stoichiometric films have continuous film-like cross-sectional morphology. TEM nano-diffraction patterns as well as X-ray diffraction 2θ-ω scan profiles indicate that the near stoichiometric films are single crystalline. Nano-diffraction pattern of the stoichiometric films resembled that of a disordered ZnGeN 2 structure. Room temperature Raman spectra of near-stoichiometric films showed only the phonon density of states like features of a cation disordered ZnGeN 2 . Cathodoluminescence and photoluminescence spectra measured at different temperatures had similar features with peak emission wavelength at ~ 2 eV. In conclusion, the stoichiometry of ZnGeN 2 films can be widely tuned by tuning the MOCVD growth parameters. The surface morphology and the crystallinity of the films were found to have strong correlation with the Zn/(Zn+Ge) composition. The stoichiometric ZnGeN 2 films grown on GaN were demonstrated with uniform surface morphology and high crystalline quality. The results from this work will provide pathway to implement ZnGeN 2 in device structures.

Karim, Md Rezaul↗
NASA NTRS2004

A Plasmaspheric Mass Density Model and Constraints on its Heavy Ion Concentration

The first empirical model of the equatorial mass density of the plasmasphere is constructed using ground-based ULF wave diagnostics. Plasmaspheric mass density between L=l.7 and L=3.2 has been determined using over 5200 hours of data from pairs of stations in the MEASURE array of ground magnetometers. The least-squares fit to the data as a function of L shows that mass density falls logarithmically with L. Average ion mass as a function of L is also estimated by combining the mass density model with plasmaspheric electron density profiles determined from the IMAGE Radio Plasma Imager (RPI). Additionally, we use the RPI electron density database to examine how the average ion mass changes under different levels of geomagnetic activity. We find that average ion mass is greatest under the most disturbed conditions. This result indicates that heavy ion concentrations are enhanced during large geomagnetic disturbances, and therefore play an important role in storm-time plasmaspheric dynamics. The average ion mass is also used to constrain the concentrations of He(+) and O(+). Estimates of the He(+) concentration determined this way can be useful for interpreting IMAGE Extreme Ultraviolet Imager (EUV) images.

Berube, D.↗
DOE OSTI2024

Red–green–blue Boolean image analysis of particulate debris laced with luminescent tracers

Abstract Particulate mass estimation from 3-pixel images is desirable in many fields. Red–green–blue (RGB) analysis and Boolean logic were shown to estimate the mass of luminescent tracers in microscopic images. With a controlled background intensity, an estimation error of 1.8 to 3.5% was achieved; in uncontrolled backgrounds, an error of about 18% was achieved. RGB analysis is a valuable tool for spatial location of particulates. This work shows it is possible to estimate the particulate mass in an image and gives RGB an extension into mass quantification that has far-reaching impacts in fields involving the fate and transport of particulate matter. Graphical abstract

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2024

Biosphere Futures: a database of social-ecological scenarios

T. Biosphere Futures (https://biospherefutures.net/) is a new online database to collect and discover scenario studies from across the world, with a specific focus on scenarios that explicitly incorporate interdependencies between humans and their supporting ecosystems. It provides access to a globally diverse collection of case studies that includes most ecosystems and regions, enabling exploration of the multifaceted ways in which the future might unfold. Together, the case studies illuminate the diversity and plurality of people’s expectations and aspirations for the future. The objective of Biosphere Futures is to promote the use of scenarios for sustainable development of the biosphere and to foster a community of practice around social-ecological scenarios. We do so by facilitating the assessment, synthesis, and comparative analysis of scenario case studies, pointing to relevant resources, and by helping practitioners and researchers to disseminate and showcase their own work. This article begins by outlining the rationale behind the creation of the database, followed by an introduction to its functionality and the criteria employed for selecting case studies. Subsequently, we present a synthesis of the first 100 case studies included in the scenarios database, highlighting emerging patterns and identifying potential avenues for further research. Finally, given that broader utilization and contributions to the database will enhance the achievement of Biosphere Futures’ objectives, we invite the creators of social-ecological scenarios to contribute additional case studies. By expanding the database’s breadth and depth, we can collectively foster a more nuanced understanding of the possible trajectories of our biosphere and enable better decision making for sustainable development.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Design and evaluation of an air traffic control Final Approach Spacing Tool

This paper describes the design and simulator evaluation of an automation tool for assisting terminal radar approach controllers in sequencing and spacing traffic onto the final approach course. The automation tool, referred to as the Final Approach Spacing Tool (FAST), displays speed and heading advisories for arriving aircraft as well as sequencing information on the controller's radar display. The main functional elements of FAST are a scheduler that schedules and sequences the traffic, a four-dimensional trajectory synthesizer that generates the advisories, and a graphical interface that displays the information to the controller. FAST has been implemented on a high-performance workstation. It can be operated as a stand-alone in the terminal radar approach control facility or as an element of a system integrated with automation tools in the air route traffic control center. FAST was evaluated by experienced air traffic controllers in a real-time air traffic control simulation. simulation results summarized in the paper show that the automation tools significantly reduced controller work load and demonstrated a potential for an increase in landing rate.

Davis, Thomas J.↗
NASA NTRSDate not supplied

Particle Loading Tests on HEPA Flat Sheet Media at Sub-Ambient Pressures Using a Lunar Dust Simulant

When humans return to the moon under the NASA Artemis program, their activities on the lunar surface will inevitably lead to the intrusion of some level of lunar dust into the lander cabin. Therein the crew would be exposed to the potential hazards of lunar dust and the possibility of subsequent transfer into orbiting segments after docking. The spacecraft’s cabin filtration system will need to be effective at removing the airborne lunar dust to properly purify the breathable cabin air and minimize the spreading of the dust throughout the vehicle and orbital segments through the mission duration. The fine nature of the lunar dust will require high efficiency filtration, such as HEPA. A series of tests were performed in a specially designed recirculating sealed flow loop, for testing filter media and filter elements at the NASA Glenn Research Center. The flow loop was used to assess the performance and capacity of flat sheet filter media at representative cabin pressures using JSC-1AF lunar dust simulant and at high rates of particle loading. The pressure drop across the filter media was measured as a function of accumulated particle mass load at ambient pressure and at two sub-ambient pressures, 0.0703MPa and 0.0565MPa, and at a media velocity that was scaled relative to its pleated configuration. The challenge particle flows were generated by a custom designed particle generator that introduces dispersed particles of the lunar simulant at high concentrations. An optical particle counting instrument provided filter efficiency measurements within the sealed environment. The pressure drop was found to increase linearly with the amount of dust load on the media, for all test conditions, while the starting pressure drop was found to be lower at the lowest sub-ambient pressure case. High filter efficiency was maintained after high particle loads on the media.

Sub-ambient↗
DOE OSTI2020

Synthesis, Characterization, and Utilization of a Lignin-Based Adsorbent for Effective Removal of Azo Dye from Aqueous Solution

How to effectively remove toxic dyes from the industrial wastewater using a green low-cost lignocellulose-based adsorbent, such as lignin, has become a topic of great interest but remains quite challenging. In this study, cosolvent-enhanced lignocellulosic fractionation (CELF) pretreatment and Mannich reaction were combined to generate an aminated CELF lignin which is subsequently applied for removal of methylene blue and direct blue (DB) 1 dye from aqueous solution. 31P NMR was used to track the degree of amination, and an orthogonal design was applied to determine the relationship between the extent of amination and reaction parameters. The physicochemical, morphological, and thermal properties of the aminated CELF lignin were characterized to confirm the successful grafting of diethylenetriamine onto the lignin. The aminated CELF lignin proved to be an effective azo dye-adsorbent, demonstrating considerably enhanced dye decolorization, especially toward DB 1 dye (>90%). It had a maximum adsorption capacity of DB 1 dye of 502.7 mg/g, and the kinetic study suggested the adsorption process conformed to a pseudo-second-order kinetic model. The isotherm results also showed that the modified lignin-based adsorbent exhibited monolayer adsorption. The adsorbent properties were mainly attributed to the incorporated amine functionalities as well as the increased specific surface area of the aminated CELF lignin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Chloroplast phosphate transporter CrPHT4-7 regulates phosphate homeostasis and photosynthesis in Chlamydomonas

Abstract In eukaryotic cells, phosphorus is assimilated and utilized primarily as phosphate (Pi). Pi homeostasis is mediated by transporters that have not yet been adequately characterized in green algae. This study reports on PHOSPHATE TRANSPORTER 4-7 (CrPHT4-7) from Chlamydomonas reinhardtii, a member of the PHT4 transporter family, which exhibits remarkable similarity to AtPHT4;4 from Arabidopsis (Arabidopsis thaliana), a chloroplastic ascorbate transporter. Using fluorescent protein tagging, we show that CrPHT4-7 resides in the chloroplast envelope membrane. Crpht4-7 mutants, generated by the CRISPR/Cas12a-mediated single-strand templated repair, show retarded growth, especially in high light, reduced ATP level, strong ascorbate accumulation, and diminished non-photochemical quenching in high light. On the other hand, total cellular phosphorous content was unaffected, and the phenotype of the Crpht4-7 mutants could not be alleviated by ample Pi supply. CrPHT4-7-overexpressing lines exhibit enhanced biomass accumulation under high light conditions in comparison with the wild-type strain. Expressing CrPHT4-7 in a yeast (Saccharomyces cerevisiae) strain lacking Pi transporters substantially recovered its slow growth phenotype, demonstrating that CrPHT4-7 transports Pi. Even though CrPHT4-7 shows a high degree of similarity to AtPHT4;4, it does not display any substantial ascorbate transport activity in yeast or intact algal cells. Thus, the results demonstrate that CrPHT4-7 functions as a chloroplastic Pi transporter essential for maintaining Pi homeostasis and photosynthesis in C. reinhardtii.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Ultrathin Boron Growth onto Nanodiamond Surfaces via Electrophilic Boron Precursors

Diamond as a templating substrate is largely unexplored, and the unique properties of diamond, including its large bandgap, thermal conductance, and lack of cytotoxicity, makes it versatile in emergent technologies in medicine and quantum sensing. Surface termination of an inert diamond substrate and its chemical reactivity are key in generating new bonds for nucleation and growth of an overlayer material. Oxidized high-pressure high temperature (HPHT) nanodiamonds (NDs) are largely terminated by alcohols that act as nucleophiles to initiate covalent bond formation when an electrophilic reactant is available. In this work, we demonstrate a templated synthesis of ultrathin boron on ND surfaces using trigonal boron compounds. Boron trichloride (BCl 3 ), boron tribromide (BBr 3 ), and borane (BH 3 ) were found to react with ND substrates at room temperature in inert conditions. BBr 3 and BCl 3 were highly reactive with the diamond surface, and sheet-like structures were produced and verified with electron microscopy. Surface-sensitive spectroscopies were used to probe the molecular and atomic structure of the ND constructs’ surface, and quantification showed the boron shell was less than 1 nm thick after 1–24 h reactions. Observation of the reaction supports a self-terminating mechanism, similar to atomic layer deposition growth, and is likely due to the quenching of alcohols on the diamond surface. X-ray absorption spectroscopy revealed that boron-termination generated midgap electronic states that were originally predicted by density functional theory (DFT) several years ago. DFT also predicted a negative electron surface, which has yet to be confirmed experimentally here. The boron-diamond nanostructures were found to aggregate in dichloromethane and were dispersed in various solvents and characterized with dynamic light scattering for future cell imaging or cancer therapy applications using boron neutron capture therapy (BNCT). The unique templating mechanism based on nucleophilic alcohols and electrophilic trigonal precursors allows for covalent bond formation and will be of interest to researchers using diamond for quantum sensing, additive manufacturing, BNCT, and potentially as an electron emitter.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Developing Optimized Trajectories Derived from Mission and Thermo-Structural Constraints

In conjunction with NASA and the Department of Defense, the Johns Hopkins University Applied Physics Laboratory (JHU/APL) has been investigating analytical techniques to address many of the fundamental issues associated with solar exploration spacecraft and high-speed atmospheric vehicle systems. These issues include: thermo-structural response including the effects of thermal management via the use of surface optical properties for high-temperature composite structures; aerodynamics with the effects of non-equilibrium chemistry and gas radiation; and aero-thermodynamics with the effects of material ablation for a wide range of thermal protection system (TPS) materials. The need exists to integrate these discrete tools into a common framework that enables the investigation of interdisciplinary interactions (including analysis tool, applied load, and environment uncertainties) to provide high fidelity solutions. In addition to developing robust tools for the coupling of aerodynamically induced thermal and mechanical loads, JHU/APL has been studying the optimal design of high-speed vehicles as a function of their trajectory. Under traditional design methodology the optimization of system level mission parameters such as range and time of flight is performed independently of the optimization for thermal and mechanical constraints such as stress and temperature. A truly optimal trajectory should optimize over the entire range of mission and thermo-mechanical constraints. Under this research, a framework for the robust analysis of high-speed spacecraft and atmospheric vehicle systems has been developed. It has been built around a generic, loosely coupled framework such that a variety of readily available analysis tools can be used. The methodology immediately addresses many of the current analysis inadequacies and allows for future extension in order to handle more complex problems.

Lear, Matthew H.↗
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 OSTI2024

Label-free functional analysis of root-associated microbes with dynamic quantitative oblique back-illumination microscopy

The increasing global demand for food, coupled with concerns about the environmental impact of synthetic fertilizers, underscores the urgency of developing sustainable agricultural practices. Nitrogen-fixing bacteria, known as diazotrophs, offer a potential solution by converting atmospheric nitrogen into bioavailable forms, reducing the reliance on synthetic fertilizers. However, a deeper understanding of their interactions with plants and other microbes is needed. In this study, we introduce a recently developed label-free 3D quantitative phase imaging technology called dynamic quantitative oblique back-illumination microscopy (DqOBM) to assess the functional dynamic activity of diazotrophs in vitro and in situ. Our experiments involved three different diazotrophs (Sinorhizobium meliloti, Azotobacter vinelandii, and Rahnella aquatilis) cultured on media with amendments of carbon and nitrogen sources. Over 5 days, we observed increased dynamics in nutrient-amended media. These results suggest that the observed bacterial dynamics correlate with their metabolic activity. Furthermore, we applied qOBM to visualize microbial dynamics within the root cap and elongation zone of Arabidopsis thaliana primary roots. This allowed us to identify distinct areas of microbial infiltration in plant roots without the need for fluorescent markers. Our findings demonstrate that DqOBM can effectively characterize microbial dynamics and provide insights into plant-microbe interactions in situ, offering a valuable tool for advancing our understanding of sustainable agriculture.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2021

OGLE-2019-BLG-0960 Lb: the Smallest Microlensing Planet

We report the analysis of OGLE-2019-BLG-0960, which contains the smallest mass-ratio microlensing planet found to date (q = 1.2–1.6 × 10^(−5) at 1σ). Although there is substantial uncertainty in the satellite parallax measured by Spitzer, the measurement of the annual parallax effect combined with the finite source effect allows us to determine the mass of the host star (M(L) = 0.3–0.6 Mꙩ), the mass of its planet (m(p) = 1.4–3.1 Mꚛ), the projected separation between the host and planet (a(⊥) = 1.2–2.3 au), and the distance to the lens system (D(L) = 0.6–1.2 kpc). The lens is plausibly the blend, which could be checked with adaptive optics observations. As the smallest planet clearly below the break in the mass-ratio function, it demonstrates that current experiments are powerful enough to robustly measure the slope of the mass-ratio function below that break. We find that the cross-section for detecting small planets is maximized for planets with separations just outside of the boundary for resonant caustics and that sensitivity to such planets can be maximized by intensively monitoring events whenever they are magnified by a factor A > 5. Finally, an empirical investigation demonstrates that most planets showing a degeneracy between (s > 1) and (s < 1) solutions are not in the regime (|log s| ≫ 0) for which the "close"/"wide" degeneracy was derived. This investigation suggests that there is a link between the "close"/"wide" and "inner/outer" degeneracies and also that the symmetry in the lens equation goes much deeper than symmetries uncovered for the limiting cases.

Jennifer C. Yee↗
DOE OSTI2024

Multiscale investigation of the mechanism of biomass deconstruction in the dimethyl isosorbide/water Co-solvent pretreatment system

In the context of promoting a circular bioeconomy, the development of green and efficient lignocellulosic biomass pretreatment technologies so as to realize high value-added biomass utilization is of intense interest. We demonstrated the potential of the bio-based green solvent dimethyl isosorbide (DMI) for the fractionation of Eucalyptus biomass with excellent performance. Here, to investigate the mechanisms involved in biomass fractionation, microimaging and microspectroscopic techniques were employed together with molecular dynamics (MD) simulation and COSMO-RS quantum chemical calculations to derive multiscale information. Both the microstructure and regional chemistry of the cell wall vary significantly with the volume ratio of DMI/H 2 O. The strongest effects were found at DMI/H 2 O = 9:1 and showed visible cell wall tearing cracks and cell wall deformation and collapse as well as the lowest values of cell wall thickness and circularity. From the MD simulations, lignin exhibits collapsed-like structure in pure H 2 O with low solvent accessibility surface area (SASA) and radius of gyration (R g ). In contrast, lignin in DMI/H 2 O shows extended structure with high SASA and solvent interactions dominated by van der Waals forces, with maximal contact in the 9:1 (v/v) system. Further, the COSMO-RS calculated sigma (σ-) potential suggests the intermolecular interactions in DMI and DMI/H 2 O co-solvent are weak, leading to stronger interaction with lignin and correspondingly higher lignin dissolution. The radial distribution functions and σ-potential all show that again DMI/H 2 O at 9:1 is an optimal volume ratio for high lignin dissolution. Finally, this study provides a solvent-ratio dependent mechanism for the action of polar aprotic solvents in the deconstruction of biomass.

09 BIOMASS FUELS↗
DOE OSTI2021

Impact of Stabilizing Cations on Lithium Intercalation in Tunneled Manganese Oxide Cathodes

Stabilizing cations such as K + , Ba 2+ , and Ag + are known to provide charge neutrality and enhance structural stability in low-cost tunneled manganese dioxide (MnO 2 ) cathodes for Li ion batteries. However, a fundamental understanding of the role of these cations in the electrochemical performance of tunneled MnO 2 cathodes remains unclear, especially at low stabilizing cation concentrations. Here, we employ density functional theory (DFT + U) calculations to reveal the impact of stabilizing potassium cation (K + ) concentration on the structural stability, electronic properties, and kinetics of lithium transport in 2 x 2 tunneled manganese oxide (α-K y Mn 8 O 16 , at y = 0, 1, and 2) battery cathodes during lithium intercalation. Specifically, we provide insights into the effect of K + ions on several critical factors governing the electrochemical storage performance of tunneled MnO2 cathodes, including (a) energetically favorable Li+ host sites, (ii) Li + and electron transport capabilities, (iii) optimal intercalation pathways, crystal distortion, microstructural stability, and tunneled-to-layer phase transformation as a function of lithium content, and (iv) cell output voltage profile. Interestingly, we find that low K + concentrations (y ≤ 1) yield partially cation-deficient tunnels in the MnO 2 cathode. Such unique tunnel structures in the cathode enable (a) low kinetic barriers for Li transport, (b) excellent thermodynamic stability of the tunneled structure even at a high Li + loading (up to ~ 0.625 Li/Mn), and (c) good electronic conductivity facilitated by Jahn-Teller distortions; all of which are critical for achieving high capacity batteries with enhanced rate capability. Additionally, these results provide perspectives to design low-cost transition metal oxide cathodes for high-performance Li-ion batteries with excellent cycle life.

25 ENERGY STORAGE↗
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.↗
NASA NTRS2010

Utilizing In Situ Directional Hyperspectral Measurements to Validate Bio-Indicator Simulations for a Corn Crop Canopy

Two radiative transfer canopy models, SAIL and the two-layer Markov-Chain Canopy Reflectance Model (MCRM), were coupled with in situ leaf optical properties to simulate canopy-level spectral band ratio vegetation indices with the focus on the photochemical reflectance index in a cornfield. In situ hyperspectral measurements were made at both leaf and canopy levels. Leaf optical properties were obtained from both sunlit and shaded leaves. Canopy reflectance was acquired for eight different relative azimuth angles (psi) at three different view zenith angles (Theta (sub v)), and later used to validate model outputs. Field observations of photochemical reflectance index (PRI) for sunlit leaves exhibited lower values than shaded leaves, indicating higher light stress. Canopy PRI expressed obvious sensitivity to viewing geometry, as a function of both Theta (sub v) and psi . Overall, simulations from MCRM exhibited better agreements with in situ values than SAIL. When using only sunlit leaves as input, the MCRM-simulated PRI values showed satisfactory correlation and RMSE, as compared to in situ values. However, the performance of the MCRM model was significantly improved after defining a lower canopy layer comprised of shaded leaves beneath the upper sunlit leaf layer. Four other widely used band ratio vegetation indices were also studied and compared with the PRI results. MCRM simulations were able to generate satisfactory simulations for these other four indices when using only sunlit leaves as input; but unlike PRI, adding shaded leaves did not improve the performance of MCRM. These results support the hypothesis that the PRI is sensitive to physiological dynamics while the others detect static factors related to canopy structure. Sensitivity analysis was performed on MCRM in order to better understand the effects of structure related parameters on the PRI simulations. Leaf area index (LAI) showed the most significant impact on MCRM-simulated PRI among the parameters studied. This research shows the importance of hyperspectral and narrow band sensor studies, and especially the necessity of including the green wavelengths (e.g., 531 nm) on satellites proposing to monitor carbon dynamics of terrestrial ecosystems.

Cheng, Yen-Ben↗