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DOE OSTI2022

An operator-based approach to topological photonics

Abstract Recently, the study of topological structures in photonics has garnered significant interest, as these systems can realize robust, nonreciprocal chiral edge states and cavity-like confined states that have applications in both linear and nonlinear devices. However, current band theoretic approaches to understanding topology in photonic systems yield fundamental limitations on the classes of structures that can be studied. Here, we develop a theoretical framework for assessing a photonic structure’s topology directly from its effective Hamiltonian and position operators, as expressed in real space, and without the need to calculate the system’s Bloch eigenstates or band structure. Using this framework, we show that nontrivial topology, and associated boundary-localized chiral resonances, can manifest in photonic crystals with broken time-reversal symmetry that lack a complete band gap, a result that may have implications for new topological laser designs. Finally, we use our operator-based framework to develop a novel class of invariants for topology stemming from a system’s crystalline symmetries, which allows for the prediction of robust localized states for creating waveguides and cavities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Miscanthus: An Environmental Choice for Marginal Lands

Miscanthus x giganteus, or Giant Miscanthus, is a tall, perennial grass originally from Asia. It is considered a sterile hybrid that has been bred to not produce viable seeds. Instead, rhizomes are planted to establish the crop. Here, the rhizome is an underground modified stem mass that puts out shoots and roots supporting new growth each year. This perennial crop takes two to three years to reach maturity, but established stands can reach upwards of 12 ft. tall with a very thick canopy (Pyter, 2007). Miscanthus has shown potential for high dry matter yields compared to other biomass crops, which could in turn lead to more efficient land use especially when applied to a bioenergy and bioproduct supply chain. In one study, switchgrass (Panicum virgatum) yielded 10.3 Mg/ha of biomass on average, while miscanthus yielded 22.4 Mg/ha (Heaton et al., 2004). Additionally, miscanthus production has been associated with many environmental benefits, including benefits to water quality, nutrient load removal, soil stabilization, and soil health (Bhardwaj et al., 2011; Hussain et al., 2019). Many of the possible practical and environmental benefits that are associated with miscanthus production may be attractive to stakeholders who are interested in alternative land use options, particularly in areas considered to be marginal in productivity.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2011

A Framework for Successful Research Experiences in the Classroom: Combining the Power of Technology and Mentors

Authentic research opportunities in the classroom are most impactful when they are student-driven and inquiry-based. These experiences are even more powerful when they involve technology and meaningful connections with scientists. In today's classrooms, activities are driven by state required skills, education standards, and state mandated testing. Therefore, programs that incorporate authentic research must address the needs of teachers. NASA's Expedition Earth and Beyond (EEAB) Program has developed a framework that addresses teacher needs and incorporates the use of technology and access to mentors to promote and enhance authentic research in the classroom. EEAB is a student involvement program that facilitates student investigations of Earth or planetary comparisons using NASA data. To promote student-led research, EEAB provides standards-aligned, inquiry-based curricular resources, an implementation structure to facilitate research, educator professional development, and ongoing support. This framework also provides teachers with the option to incorporate the use of technology and connect students with a mentor, both of which can enrich student research experiences. The framework is structured by a modeled 9-step process of science which helps students organize their research. With more schools gaining increased access to technology, EEAB has created an option to help schools take advantage of students' interest and comfort with technology by leveraging the use of available technologies to enhance student research. The use of technology not only allows students to collaborate and share their research, it also provides a mechanism for them to work with a mentor. This framework was tested during the 2010/2011 school year. Team workspaces hosted on Wikispaces for Educators allow students to initiate their research and refine their research question initially without external input. This allows teams to work independently and rely on the skills and interests of team members. Once teams finalize their research question, they are assigned a mentor. The mentor introduces himself/herself, acknowledges the initial work the team has conducted, and asks a focused question to help open the lines of communication. Students continue to communicate with their mentor throughout their research. As research is completed, teams can share their investigation during a virtual presentation. These live presentations allow students to share their research with their mentor, other scientists, other students, parents, and school administrators. After the initial year of testing this authentic research process, EEAB is working to address the many lessons learned. This will allow the program to refine and improve the overall process in an effort to maximize the benefits. Combined, these powerful strategies provide a successful framework to help teachers enhance the skills and motivation of their students, preparing them to become the next generation of scientists, explorers, and STEM-literate citizens of our nation.

Graff, Paige Valderrama↗

NASA NTRS2005

The 2004 NASA Faculty Fellowship Program Research Reports

This is the administrative report for the 2004 NASA Faculty Fellowship Program (NFFP) held at the George C. Marshall Space Flight Center (MSFC) for the 40th consecutive year. The NFFP offers science and engineering faculty at U.S. colleges and universities hands-on exposure to NASA s research challenges through summer research residencies and extended research opportunities at participating NASA research Centers. During this program, fellows work closely with NASA colleagues on research challenges important to NASA's strategic enterprises that are of mutual interest to the fellow and the Center. The nominal starting and .nishing dates for the 10-week program were June 1 through August 6, 2004. The program was sponsored by NASA Headquarters, Washington, DC, and operated under contract by The University of Alabama, The University of Alabama in Huntsville, and Alabama A&M University. In addition, promotion and applications are managed by the American Society for Engineering Education (ASEE) and assessment is completed by Universities Space Research Association (USRA). The primary objectives of the NFFP are to: Increase the quality and quantity of research collaborations between NASA and the academic community that contribute to the Agency s space aeronautics and space science mission. Engage faculty from colleges, universities, and community colleges in current NASA research and development. Foster a greater public awareness of NASA science and technology, and therefore facilitate academic and workforce literacy in these areas. Strengthen faculty capabilities to enhance the STEM workforce, advance competition, and infuse mission-related research and technology content into classroom teaching. Increase participation of underrepresented and underserved faculty and institutions in NASA science and technology.

Pruitt, J. R.↗

DOE OSTI2020

The dual of non-extremal area: differential entropy in higher dimensions

The Ryu-Takayanagi formula relates entanglement entropy in a field theory to the area of extremal surfaces anchored to the boundary of a dual AdS space. It is interesting to ask if there is also an information theoretic interpretation of the areas of non-extremal surfaces that are not necessarily boundary-anchored. In general, the physics outside such surfaces is associated to observers restricted to a time-strip in the dual boundary field theory. When the latter is two-dimensional, it is known that the differential entropy associated to the strip computes the length of the dual bulk curve, and has an interpretation in terms of the information cost in Bell pairs of restoring correlations inaccessible to observers in the strip. A general realization of this formalism in higher dimensions is unknown. We first prove a no-go theorem eliminating candidate expressions for higher dimensional differential entropy based on entropic c-theorems. Then we propose a new formula in terms of an integral of shape derivatives of the entanglement entropy of ball shaped regions. Our proposal stems from the physical requirement that differential entropy must be locally finite and conformally invariant. Demanding cancelation of the well-known UV divergences of entanglement entropy in field theory guides us to our conjecture, which we test for surfaces in AdS 4 . Our results suggest a candidate c-function for field theories in arbitrary dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Energy Technology Commercialization and Entrepreneurship: Insights From the U.S. Department of Energy's Office of Technology Transitions 2024 Energy Technology University Prize Faculty Track

The Energy Technology University Prize (EnergyTech UP) was established in 2022 with the goal of challenging student teams to develop impactful business plans for energy technologies of their choosing. EnergyTech UP is part of the The American Made Challenges program portfolio, funded by the U.S. Department of Energy. EnergyTech UP is specifically funded by the Department of Energy's Office of Technology Transfer (OTT) and is administrated by staff at the National Renewable Energy Laboratory (NREL). Since its inception, the annual prize has attracted applications from approximately 1,948 students across nearly every U.S. state and territory, awarding over $1 million in funds to student teams. In 2024, the prize expanded to include a Faculty Track, which invited faculty members from degree-granting institutions across the U.S. to design entrepreneurship-based curricula or educational activities. This new track aims to foster innovation in energy entrepreneurship education by leveraging the expertise of faculty to create robust, practical, and inclusive learning experiences. This report summarizes the themes, strategies and impacts identified in proposals from EnergyTech UP's inaugural Faculty Track. Our primary data for organizing insights are the Faculty Track applications themselves. This evaluation of 2024 EnergyTech UP Faculty Track applications aims to support future EnergyTech UP Faculty Track applicants as well as others who are interested in promoting, developing, and/or implementing educational activities that focus on energy commercialization and entrepreneurship at their institutions. By presenting insights from 2024 entries to the Faculty Track, we hope to contribute to a growing inventory of open-source curriculum development resources and provide materials to facilitate the growth of similar programs at a variety of collegiate institutions.

adoption readiness level↗

DOE OSTI2025

Unpacking model inadequacy: The quantification of silver release from TRISO fuel by considering empirical and mechanistic approaches

Increasing adoption of the proposed tristructural isotropic (TRISO) particle fuel for both advanced and existing reactors makes it critical to assess and address any uncertainties and inadequacies of TRISO fission product release models. Model inadequacy stems from simplifications made to the computational model when compared to the experiments. The modeling and simulation efforts conducted using the BISON fuel performance code, along with the experimental campaigns carried out under the Advanced Gas Reactor Fuel Development and Qualification Program, afford a unique opportunity to conduct a rigorous modeling inadequacy assessment within the Bayesian uncertainty quantification (UQ) framework. Here, this study compares the standard Bayesian framework against the Kennedy-O'Hagan (KOH) framework, which explicitly represents modeling inadequacy, in regard to UQ for TRISO silver release models. For this purpose, both the traditional Arrhenius equation fitted to experimental data and the more advanced lower-length-scale (LLS)-informed model, which considers microstructure information, are independently considered. Applying the inverse UQ process on the AGR-2 and -3/4 datasets revealed modeling inadequacy to be the most dominant source of uncertainty. Experimental noise uncertainty is also significant; however, model parameter uncertainty can be considered negligible. Interestingly, both the Arrhenius equation and the LLS-informed model demonstrated similar levels of modeling inadequacy. For the forward predictive UQ, the KOH framework improved both the accuracy and quality of quantified uncertainties in comparison to the standard Bayesian framework. This is true for both the Arrhenius equation and the LLS-informed model. In comparing these modeling approaches, both demonstrated similar performance at the engineering scale, while the LLS-informed model expectedly outperformed the Arrhenius equation at the mesoscale. These conclusions highlight the importance of explicitly accounting for modeling inadequacy in the UQ process, and reinforce the need for continuous refinement of physics-based models in order to address the modeling inadequacy.

Advanced reactors↗

DOE OSTI2020

THz-range Faraday rotation in the Weyl semimetal candidate Co 2 TiGe

The Co 2 family of ferromagnetic Heusler alloys has attracted interest due to their fully spin-polarized nature, making them ideal for applications in spintronic devices. More recently, the existence of room temperature time-reversal-breaking Weyl nodes near the Fermi level was predicted and confirmed in these systems. As a result of the presence of these Weyl nodes, these systems possess a non-zero momentum space Berry curvature that can dramatically influence transport properties such as the anomalous Hall effect. One of these candidate compounds is Co 2 TiGe. Recently, high-quality molecular beam epitaxy-grown thin films of Co 2 TiGe have become available. In this work, we present a THz-range measurement of MBE-grown Co 2 TiGe films. We measure the THz-range Faraday rotation, which can be understood as a measure of the anomalous Hall effect. We supplement this work with electronic band-structure calculations showing that the principal contribution to the anomalous Hall effect in this material stems from the Berry curvature of the material. Overall, our work shows that this class of Heusler materials shows promise for Weyl semimetal based spintronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Self-Assembled Bolaamphiphile-Based Organic Nanotubes as Efficient Cu(II) Ion Adsorbents

Self-assembled organic nanotubes (ONTs) have been actively examined for various applications such as chemical separations and catalysis owing to their well-defined tubular nanostructures with distinct chemical environments at the wall and internal/external surfaces. Adsorption of heavy metal ions onto ONTs plays an essential role in many of these applications, but it has rarely been assessed quantitatively. Herein, we investigated interactions between Cu 2+ and single-/quadruple-wall bolaamphiphile-based ONTs having inner carboxyl groups with different inner diameters, COOH-ONT 10nm and COOH-ONT 20nm . We first examined the effects of Cu 2+ on their nanotubular structures using SAXS, STEM, and AFM. COOH-ONT 10nm was stable in aqueous Cu 2+ solution in contrast to COOH-ONT 20nm owing to the presence of polyglycine-II-type hydrogen bonding networks within its wall. Subsequently, we studied the Cu 2+ adsorption behavior of COOH-ONT 10nm by monitoring the concentration of unbound Cu 2+ using linear sweep anodic stripping voltammetry. The Cu 2+ adsorption was quick, attributable to efficient Cu 2+ partitioning through the open ends of the ONT, followed by fast Cu 2+ diffusion in the uniform, relatively large nanochannel. More importantly, the Cu 2+ adsorption capacity and affinity of COOH-ONT 10nm were measured at different pH using the Langmuir adsorption model. The adsorption capacity was similar at the pH range examined, showing the participation of approximately 25% of the inner carboxyl groups in the adsorption. The adsorption affinity increased with pH, indicating the essential role of the deprotonated carboxyl groups in the Cu 2+ adsorption. Most interestingly, the Langmuir adsorption constant was significantly higher than those of previously reported synthetic adsorbents and planar monolayer based on carboxyl binding sites. The high Cu 2+ affinity of the ONT was attributable to the highly dense binding sites on the well-defined nanoscale concave structure of the inner channel. Furthermore, these results provide a valuable guideline to designing self-assembled nanomaterials for efficient chemical separations, detection, and catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Model studies of the beam-filling error for rain-rate retrieval with microwave radiometers

Low-frequency (less than 20 GHz) single-channel microwave retrievals of rain rate encounter the problem of beam-filling error. This error stems from the fact that the relationship between microwave brightness temperature and rain rate is nonlinear, coupled with the fact that the field of view is large or comparable to important scales of variability of the rain field. This means that one may not simply insert the area average of the brightness temperature into the formula for rain rate without incurring both bias and random error. The statistical heterogeneity of the rain-rate field in the footprint of the instrument is key to determining the nature of these errors. This paper makes use of a series of random rain-rate fields to study the size of the bias and random error associated with beam filling. A number of examples are analyzed in detail: the binomially distributed field, the gamma, the Gaussian, the mixed gamma, the lognormal, and the mixed lognormal ('mixed' here means there is a finite probability of no rain rate at a point of space-time). Of particular interest are the applicability of a simple error formula due to Chiu and collaborators and a formula that might hold in the large field of view limit. It is found that the simple formula holds for Gaussian rain-rate fields but begins to fail for highly skewed fields such as the mixed lognormal. While not conclusively demonstrated here, it is suggested that the notionof climatologically adjusting the retrievals to remove the beam-filling bias is a reasonable proposition.

Ha, Eunho↗

NASA NTRS2010

Adaptive Data-based Predictive Control for Short Take-off and Landing (STOL) Aircraft

Data-based Predictive Control is an emerging control method that stems from Model Predictive Control (MPC). MPC computes current control action based on a prediction of the system output a number of time steps into the future and is generally derived from a known model of the system. Data-based predictive control has the advantage of deriving predictive models and controller gains from input-output data. Thus, a controller can be designed from the outputs of complex simulation code or a physical system where no explicit model exists. If the output data happens to be corrupted by periodic disturbances, the designed controller will also have the built-in ability to reject these disturbances without the need to know them. When data-based predictive control is implemented online, it becomes a version of adaptive control. The characteristics of adaptive data-based predictive control are particularly appropriate for the control of nonlinear and time-varying systems, such as Short Take-off and Landing (STOL) aircraft. STOL is a capability of interest to NASA because conceptual Cruise Efficient Short Take-off and Landing (CESTOL) transport aircraft offer the ability to reduce congestion in the terminal area by utilizing existing shorter runways at airports, as well as to lower community noise by flying steep approach and climb-out patterns that reduce the noise footprint of the aircraft. In this study, adaptive data-based predictive control is implemented as an integrated flight-propulsion controller for the outer-loop control of a CESTOL-type aircraft. Results show that the controller successfully tracks velocity while attempting to maintain a constant flight path angle, using longitudinal command, thrust and flap setting as the control inputs.

Barlow, Jonathan Spencer↗

NASA NTRSDate not supplied

Citizen Science Approach for Searching and Curating Literature of the Effects of Spaceflight on Cardiovascular Outcomes in Rodents and Humans

The spaceflight environment causes significant changes to the structure and function of the cardiovascular system, including fluid redistribution, alterations in blood pressure, and changes in cardiac output. The goal of this project is to quantitatively summarize the data on the effects of actual or simulated microgravity and radiation exposure resulting from spaceflight on the cardiovascular system. As the first step, a group of investigators approached through a collaboration of the Ames Life Science Data Archive (ALSDA) Analysis Working Group developed a list of relevant cardiovascular search terms. Based on these, medical librarians generated and executed the search strategy in Medline, CINAHL, Embase and NASA repositories. In parallel, we recruited students and young professionals from various space industry-affiliated organizations, resulting in ~100 individuals joining. With this program we aimed to reach students and young people underrepresented in STEM, including first-generation, female, minorities, disadvantaged backgrounds, fostered individuals, etc. These individuals completed a virtual training course on the nature and methodologies of the project. Following this, the participants were structured into teams with more senior/experienced individuals designated as team leaders. Currently, the teams are screening approximately 15,000 studies using the systematic review tool, Covidence. Teams will be extracting and curating data for meta-analysis of the cardiovascular spaceflight literature, but also extracting, submitting, and curating appropriate datasets into the new ALSDA submission portal and repository. This effort will result in collaborative publications based upon the literature meta-analyses, and a number of publicly accessible datasets for reuse, modeling, machine learning, and knowledge graph-type approaches. This approach reduces the length of time to complete title/abstract screening time from 1-2 years needed for this volume of studies, to 3-4 months, while also providing a unique, open-access educational experience to space research and training in knowledge synthesis tools to interested individuals.

space biology↗

DOE OSTI2025

The Imprint of Southern Ocean Storms on Modeled Surface Chlorophyll, Their Drivers and Satellite Biases

Southern Ocean (SO) phytoplankton chlorophyll is highly variable on sub-seasonal time scales. Although the SO is the windiest ocean basin globally, it is not conclusively understood how storms impact SO phytoplankton dynamics. Much of our existing knowledge stems from satellites, but biases due to data gaps from cloud cover and low solar angles remain unquantified. Here, we use ocean–sea-ice simulations with the Community Earth System Model to quantify the climatological 1997–2018 imprint of storms on chlorophyll and phytoplankton dynamics in the ice-free SO. Additionally, by comparing the full-field model output to synthetic satellite observations, we quantify sampling biases in satellite-derived estimates. We find that both the sign and the magnitude of the average surface chlorophyll imprint vary substantially across storms but last for at least 4 days after the storm passing. Based on our analysis, more than one third of the storms explain the majority of local non-seasonal chlorophyll variability, but satellite-derived storm imprints are often too large in magnitude. On the day of the storm passing, changes in vertical mixing predominantly cause surface chlorophyll anomalies, and reduced light availability due to enhanced cloud cover outweighs the enhanced nutrient availability due to entrainment. Interestingly, storms imprint differently on total net primary production than on surface chlorophyll, demonstrating the difficulty to derive carbon-cycle impacts from a surface-chlorophyll assessment. With SO future storm activity projected to increase, complementing satellite observations with other observing technologies, for example, profiling floats, is necessary to better constrain how storms impact biological carbon cycling in the SO.

Nissen, Cara [University of Colorado, Boulder, CO ↗

NASA NTRS2017

Scientist-Guided Autonomy for Self-Reliant Rovers

Although Mars rover missions have been highly successful in accomplishing scientific objectives, mission productivity is limited by challenges stemming from the need for commanding ground-based targeted observations under communication constraints imposed by the large distance between Earth and Mars. With an aging fleet of sun-synchronous relay orbiters, the opportunities for regular communication with rovers may become even more limited. In addition to on-board planning, robust navigation, and health assessment, there are strategies to make future rovers more self-reliant by enabling them to perform autonomous scientific characterizations of new areas during periods without an opportunity for ground-based targeted observations. In particular, we have studied how a ”walkabout” strategy, in which an initial high-level characterization of a region is used to informed subsequent passes with specific targeted observations, was used successfully during the investigation of Pahrump Hills by the Mars Science Laboratory. Inspired by this approach, we have identified several capabilities that could allow a rover to autonomously perform some of these initial high-level characterization steps. In this paper, we describe technologies for identifying specific geologic units, regions, or features of interest, identifying areas of contact between two adjacent units, detecting and determining the orientation of layering within rock units, identifying novel and interesting features, and planning observations of regions with different sampling strategies using remote sensing instruments. The observations acquired with these approaches are driven by scientists’ guidance and can provide scientists with data to help inform their decisions about where to make more resource-intensive targeted observations.

Doran, Gary↗

NASA NTRS2012

GMSK Modulation for Deep Space Applications

Due to scarcity of spectrum at 8.42 GHz deep space Xband allocation, many deep space missions are now considering the use of higher order modulation schemes instead of the traditional binary phase shift keying (BPSK). One such scheme is pre-coded Gaussian minimum shift keying (GMSK). GMSK is an excellent candidate for deep space missions. GMSK is a constant envelope, bandwidth efficien modulation whose frame error rate (FER) performance with perfect carrier tracking and proper receiver structure is nearly identical to that of BPSK. There are several issues that need to be addressed with GMSK however. Specificall, we are interested in the combined effects of spectrum limitations and receiver structure on the coded performance of the X-band link using GMSK. The receivers that are typically used for GMSK demodulations are variations on offset quadrature phase shift keying (OQPSK) receivers. In this paper we consider three receivers: the standard DSN OQPSK receiver, DSN OQPSK receiver with filte ed input, and an optimum OQPSK receiver with filte ed input. For the DSN OQPSK receiver we show experimental results with (8920, 1/2), (8920, 1/3) and (8920, 1/6) turbo codes in terms of their error rate performance. We also consider the tracking performance of this receiver as a function of data rate, channel code and the carrier loop signal-to-noise ratio (SNR). For the other two receivers we derive theoretical results that will show that for a given loop bandwidth, a receiver structure, and a channel code, there is a lower data rate limit on the GMSK below which a higher SNR than what is required to achieve the required FER on the link is needed. These limits stem from the minimum loop signal-to-noise ratio requirements on the receivers for achieving lock. As a result of this, for a given channel code and a given FER, there could be a gap between the maximum data rate that BPSK can support without violating the spectrum limits and the minimum data rate that GMSK can support with the required FER depending on the type of GMSK receiver that is used.

Communications↗

DOE OSTI2023

Flash NanoPrecipitation as an Agrochemical Nanocarrier Formulation Platform: Phloem Uptake and Translocation after Foliar Administration

The increasing severity of pathogenic and environmental stressors that negatively affect plant health has led to interest in developing next-generation agrochemical delivery systems capable of precisely transporting active agents to specific sites within plants. In this work, we adapt Flash NanoPrecipitation (FNP), a scalable nanocarrier (NC) formulation technology used in the pharmaceutical industry, to prepare organic core–shell NCs and study their efficacy as foliar or root delivery vehicles. NCs ranging in diameter from 55 to 200 nm, with surface zeta potentials from -40 to +40 mV, and with seven different shell material properties were prepared and studied. Shell materials included synthetic polymers poly(acrylic acid), poly(ethylene glycol), and poly(2-(dimethylamino)ethyl methacrylate), naturally occurring compounds fish gelatin and soybean lecithin, and semisynthetic hydroxypropyl methylcellulose acetate succinate (HPMCAS). NC cores contained a gadolinium tracer for tracking by mass spectrometry, a fluorescent dye for tracking by confocal microscopy, and model hydrophobic compounds (alpha tocopherol acetate and polystyrene) that could be replaced by agrochemical payloads in subsequent applications. After foliar application onto tomato plants with Silwet L-77 surfactant, internalization efficiencies of up to 85% and NC translocation efficiencies of up to 32% were observed. Significant NC trafficking to the stem and roots suggests a high degree of phloem loading for some of these formulations. Results were corroborated by confocal microscopy and synchrotron X-ray fluorescence mapping. NCs stabilized by cellulosic HPMCAS exhibited the highest degree of translocation, followed by formulations with a significant surface charge. The results from this work indicate that biocompatible materials like HPMCAS are promising agrochemical delivery vehicles in an industrially viable pharmaceutical nanoformulation process (FNP) and shed light on the optimal properties of organic NCs for efficient foliar uptake, translocation, and delivery.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Coordinated STEM/FIB/NanoSIMS Analyses of Presolar Silicates in Comet Dust and Primitive Meteorites

Silicate grains were among the most abundant mineralogical building blocks of our Solar System. These grains were the detritus from earlier generations of stars that have been recycled in the early solar nebula. Rare sub-micrometer survivors of this processing have been identified in meteorites, micrometeorites and interplanetary dust particles (IDPs). These silicate grains are recognized as presolar in origin because of their extremely anomalous isotopic compositions that reflect nucleosynthetic processes in their stellar sources (evolved stars, novae and supernovae). We perform coordinated chemical, mineralogical and isotopic studies of these grains to determine their origins and histories. We examine the complex mineralogy and petrography of presolar silicates using imaging, diffraction and chemical data obtained from thin sections with the JSC JEOL 2500 field-emission STEM equipped with a Noran thin window energy dispersive x-ray (EDX) spectrometer and a Gatan Tridiem GIF. Quantitative element x-ray maps (spectrum images) are acquired by rastering a 4 nm incident probe whose dwell time is minimized to avoid beam damage and element diffusion during mapping. Successive image layers are acquired and combined in order to achieve approx 1% counting statistics for major elements. The IDP samples are prepared by ultramicrotomy of particles embedded in epoxy or elemental sulfur. After EDX mapping, the sections are subjected to C, N, and O isotopic imaging with the JSC NanoSIMS 50L ion microprobe. We prepare sections of some meteorite grains using the JSC FEI Quanta 3D focused ion beam (FIB) instrument. The specimen surface is protected from the FIB milling process by layers of electron beam-deposited C and Pt followed by an ion-deposited Pt layer. We also use the FIB to preferentially remove surrounding grains to reduce the background in subsequent NanoSIMS measurements. For mineralogical studies, we again employ the FIB instrument to deposit a protective cap over the grain of interest and then extract the grain and thin it to electron transparency for TEM analysis.

Keller, Lindsay↗

DOE OSTI2021

Cation-size mismatch as a predictive descriptor for structural distortion, configurational disorder, and valence-band splitting in II-IV-N2 semiconductors

The II-IV-N2 class of heterovalent ternary nitrides has gained significant interest as alternatives to the III-nitrides for electronic and optoelectronic applications. In this study, we apply first-principles calculations based on density functional theory to systematically investigate the effects of structural distortions due to cation size mismatch on the configurational disorder of the cation sublattice and the valence band structure in this class of materials. We find that larger size mismatch between the group-II and the group-IV cations results in stronger lattice distortions from the ideal hexagonal ratio, which in turn inhibits the propensity of these materials toward octet-rule violating cation disorder. We also demonstrate that the formation energy of a single cation antisite pair, which is fast and simple to calculate, is a strong indicator of a material's propensity toward disorder. Furthermore, the breaking of in-plane symmetry leads to a splitting of the top three valence bands at Γ, which is also directly related to the magnitude of structural distortions. Our work demonstrates that the structural and functional properties of the II-IV-N2 materials can be finely tuned through controllable structural distortions that stem from the choice of cations.

Kute, Malhar (ORCID:0000000214364564)↗