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DOE OSTI2022

Allosteric control of electron transfer in nitrogenase and nitrogenase-like enzymes (Final Report)

More than a third of all known proteins to date are either oxidoreductases or metalloproteins. The diversity of metal cofactors and redox centers in these proteins make them attractive candidates for engineering protein-based biocatalysts, biosensors, and biofuel cells, among other necessary tools for the bioeconomy. Many of these enzymes function as large multi-subunit complexes arranged as symmetric or asymmetric assemblies, and the purpose of this architecture is unclear. The goal of the project was to address this fundamental question by investigating the mechanism of action of two oxidoreductases: Nitrogenase and DPOR (Dark-Operative Protochlorophyllide Oxidoreductase, a nitrogenase-like oxidoreductase). Nitrogenase and DPOR play key roles in nitrogen fixation and photosynthesis, processes essential to sustaining life. Both proteins are arranged as two symmetrical halves with each half capable of substrate reduction. For more than half a century, substrate reduction by nitrogenase has been presumed to occur independently within the two identical halves. Funded by this DOE grant we have now shown that both nitrogenase and DPOR function asymmetrically. Electron transfer in one half suppresses activity in the other. Thus, we have demonstrated that the two halves do not function in an independent manner; rather, catalytic events in one-half allosterically suppress activity and electron transfer (ET) in the other. This alternating-site mechanism has significant implications on our current understanding of substrate reduction by these enzymes and offers a new mechanistic paradigm for the reactions they catalyze. Our work now provides a mechanistic map of the how the two symmetric catalytic halves work together to establish and maintain the sequential-site mechanism through multiple ET cycles to achieve substrate reduction. There is substantive need for bio-inspired tools that enable reduction of nitrogen and other substrates, as well as photosynthesis, for energy and food production. Understanding the workings of enzymes like nitrogenase and DPOR that mediate multi-electron redox chemistry is vital for designing such synthetic tools. The timing of our research coincides with the biotechnological breakthrough of light-driven artificial N2 reduction by nitrogenase, achieved using the native enzyme with both halves arranged in a mirror-like architecture as catalyst. Together with such discoveries, our research now reveal unknown facets of the reaction mechanism and hold promise for designing more effective catalysts.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Connecting Matrix Elements to Multi-Hadron Form-Factors

We discuss developments in calculating multi-hadron form-factors and transition processes via lattice QCD. Our primary tools are finite-volume scaling relations, which map spectra and matrix elements to the corresponding multi-hadron infinite-volume amplitudes. We focus on two hadron processes probed by an external current, and provide various checks on the finite-volume formalism in the limiting cases of perturbative interactions and systems forming a bound state. By studying model-independent properties of the infinite-volume amplitudes, we are able to rigorously define form-factors of resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1978

Remote sensing of Gulf Stream using GEOS-3 radar altimeter

Radar altimeter measurements from the GEOS-3 satellite to the ocean surface indicated the presence of expected geostrophic height differences across the the Gulf Stream. Dynamic sea surface heights were found by both editing and filtering the raw sea surface heights and then referencing these processed data to a 5 minute x 5 minute geoid. Any trend between the processed data and the geoid was removed by subtracting out a linear fit to the residuals in the open ocean. The mean current velocity of 107 + or - 29 cm/sec calculated from the dynamic heights for all orbits corresponded with velocities obtained from hydrographic methods. Also, dynamic topographic maps were produced for August, September, and October 1975. Results pointed out limitations in the accuracy of the geoid, height anomaly deteriorations due to filtering, and lack of dense time and space distribution of measurements.

Leitao, C. D.↗

NASA NTRS1981

Interactive capabilities: Between unacceptable and unnecessary

A very low cost interactive image analysis computer system suitable for use in education, research, or operational remote sensing applications system should be centered around a high quality image display through which the analyst can use photointerpretation skills to evaluate and alter computer mapping or classification calculations. The definition of acceptable capabilities for such a system must take into account the needs of the image analyst balanced with current state-of-the-art technology and cost. A range of acceptable capabilities is defined based primarily on image analysis requirements, but tempered occassionally by cost and technology constraints. Desirable parameters are also listed.

Egbert, D. D.↗

NASA NTRS1988

Aerodynamic investigation by infrared imaging

Infrared imaging systems can be used to measure temperatures of actively heated bodies immersed in an airstream. This monitoring of the convective heat transfer process, provides also information about the interaction between the body and the flow. The concept appeals to Nusselt/Reynolds numbers relations in order to produce data of interest from surface temperatures. Two test cases are presented and reference is made to analytical results: the mapping of a laminar jet and the temperature distribution along a constant power heated flat plate in laminar boundary layer regime. Although this research is currently focused on low speed aerodynamics, the extension to high speed aerodynamics, where the body undergoes frictional heating is of interest in this context, too.

Roberts, A. Sidney, Jr.↗

NASA NTRS2001

Titan Airship Surveyor

Saturn's moon Titan is considered to be one of the prime candidates for studying prebiotic materials - the substances that precede the formation of life but have disappeared from the Earth as a result of the evolution of life. A unique combination of a dense, predominantly nitrogen, atmosphere (more than four times that of the Earth), low gravity (six times less than on the Earth) and small temperature variations makes Titan the almost ideal planet for studies with lighter-than-air aerial platforms (aerobots). Moreover, since methane clouds and photochemical haze obscure the surface, low-altitude aerial platforms are the only practical means that can provide global mapping of the Titan surface at visible and infrared wavelengths. One major challenge in Titan exploration is the extremely cold atmosphere (approx. 90 K). However, current material technology the capability to operate aerobots at these very low temperatures. A second challenge is the remoteness from the Sun (10 AU) that makes the nuclear (radioisotopic) energy the only practical source of power. A third challenge is remoteness from the Earth (approx. 10 AU, two-way light-time approx. 160 min) which imposes restrictions on data rates and makes impractical any meaningful real-time control. A small-size airship (approx. 25 cu m) can carry a payload approximately 100 kg. A Stirling engine coupled to a radioisotope heat source would be the prime choice for producing both mechanical and electrical power for sensing, control, and communications. The cold atmospheric temperature makes Stirling machines especially effective. With the radioisotope power source the airship may fly with speed approximately 5 m/s for a year or more providing an excellent platform for in situ atmosphere measurements and a high-resolution remote sensing with unlimited access on a global scale. In a station-keeping mode the airship can be used for in situ studies on the surface by winching down an instrument package. Floating above the surface allows relatively simple means for flight control. Mission requirements and possible methods of navigation, control, data acquisition, and communications are discussed. The presentation describes also the state-of-the art and current progress in aerial deployed aerobots.

Kerzhanovich, V.↗

NASA NTRS2005

Chemical Compositions and Anomalies in Stellar Coronae ADP99

Recent progress includes a paper accepted by the ApJ on AB Dor and V471 Tau, and papers on xi UMa and on giant stars submitted but still under ApJ revision. Atomic data has been investigated for line ratio abundance diagnostics, and in particular to determine the contributions of radiative recombination to observed line fluxes. Effects have generally been found to be less than 10%. Further investigations have been in into the possibility of modelling some of the recent coronal abundance anomally results in terms of Alven wave-driven separation of neutrals and ions in the upper chromosphere. Papers being readied for publication include one on active binary stars, and one on the Ne/O ratio in stellar coronae. The Ne/O is found to be approximately constant in all stars examined, and suggests that the current local ISM ratio might be too low by a factor of two. In summary, the work to-date is making good progress in mapping abundance anomalies as a function of spectral type and activity level. We are also making good progress with modelling that we will be able to test with our observational results.

Oliversen, Ronald J.↗

NASA NTRS2013

Advanced Curation of Current and Future Extraterrestrial Samples

Curation of extraterrestrial samples is the critical interface between sample return missions and the international research community. Curation includes documentation, preservation, preparation, and distribution of samples. The current collections of extraterrestrial samples include: Lunar rocks / soils collected by the Apollo astronauts Meteorites, including samples of asteroids, the Moon, and Mars "Cosmic dust" (asteroid and comet particles) collected by high-altitude aircraft Solar wind atoms collected by the Genesis spacecraft Comet particles collected by the Stardust spacecraft Interstellar dust collected by the Stardust spacecraft Asteroid particles collected by the Hayabusa spacecraft These samples were formed in environments strikingly different from that on Earth. Terrestrial contamination can destroy much of the scientific significance of many extraterrestrial materials. In order to preserve the research value of these precious samples, contamination must be minimized, understood, and documented. In addition the samples must be preserved - as far as possible - from physical and chemical alteration. In 2011 NASA selected the OSIRIS-REx mission, designed to return samples from the primitive asteroid 1999 RQ36 (Bennu). JAXA will sample C-class asteroid 1999 JU3 with the Hayabusa-2 mission. ESA is considering the near-Earth asteroid sample return mission Marco Polo-R. The Decadal Survey listed the first lander in a Mars sample return campaign as its highest priority flagship-class mission, with sample return from the South Pole-Aitken basin and the surface of a comet among additional top priorities. The latest NASA budget proposal includes a mission to capture a 5-10 m asteroid and return it to the vicinity of the Moon as a target for future sampling. Samples, tools, containers, and contamination witness materials from any of these missions carry unique requirements for acquisition and curation. Some of these requirements represent significant advances over methods currently used. New analytical and screening techniques will increase the value of current sample collections. Improved web-based tools will make information on all samples more accessible to researchers and the public. Advanced curation of current and future extraterrestrial samples includes: Contamination Control - inorganic / organic Temperature of preservation - subfreezing / cryogenic Non-destructive preliminary examination - X-ray tomography / XRF mapping / Raman mapping Microscopic samples - handling / sectioning / transport Special samples - unopened lunar cores Informatics - online catalogs / community-based characterization.

Allen, Carlton C.↗

NASA NTRS2014

First Use of Synoptic Vector Magnetograms for Global Nonlinear, Force-Free Coronal Magnetic Field Models

Context. The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently, there are several modelling techniques being used to calculate three-dimensional field lines into the solar atmosphere. Aims. For the first time, synoptic maps of a photospheric-vector magnetic field synthesized from the vector spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. Methods. We solve the nonlinear force-free field equations using an optimization principle in spherical geometry. The resulting threedimensional magnetic fields are used to estimate the magnetic free energy content E(sub free) = E(sub nlfff) − E(sub pot), which is the difference of the magnetic energies between the nonpotential field and the potential field in the global solar corona. For comparison, we overlay the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the atmospheric imaging assembly (AIA) on board the Solar Dynamics Observatory (SDO). Results. For a single Carrington rotation 2121, we find that the global nonlinear force-free field (NLFFF) magnetic energy density is 10.3% higher than the potential one. Most of this free energy is located in active regions.

Sun: corona↗

NASA NTRS2020

Large-Scale Assessment of Polygon-Edge Boulder Clustering in the Martian Northern Lowlands

Two features evident in many images of the martian northern low-lands are polygonal fractures (especially northwards of 60°N) and meter-scale surface boulders. Since their first observation, several attempts have been made to classify and study these polygons as well as how the forces that form these polygons may modify the surface. Surface boulders have been used as a potential indicator of such modification, though current studies find evidence both for and against their association with the underlying polygons. Both these investigations are limited by the same fundamental challenge: map-ping the location of surface boulders manually is not practical at large scales. Here, we use the Martian Boulder Automatic Recognition System (MBARS) to provide image-wide assessments of boulder location and size, enabling large-scale assessment of boulder populations. To compare these boulder locations with the underlying polygons, we modified the 2-D Fourier analysis described by Orloff in 2013 to analyze boulder locations. When compared with Orloff’s observations of polygon scales, this provides an avenue for large-scale comparison of boulder-cluster scale and polygon scale.

Hood, Don R.↗

DOE OSTI2019

Messengers from the Early Universe: Cosmic Neutrinos and Other Light Relics

The hot dense environment of the early universe is known to have produced large numbers of baryons, photons, and neutrinos. These extreme conditions may have also produced other long-lived species, including new light particles (such as axions or sterile neutrinos) or gravitational waves. The gravitational effects of any such light relics can be observed through their unique imprint in the cosmic microwave background (CMB), the large-scale structure, and the primordial light element abundances, and are important in determining the initial conditions of the universe. We argue that future cosmological observations, in particular improved maps of the CMB on small angular scales, can be orders of magnitude more sensitive for probing the thermal history of the early universe than current experiments. These observations offer a unique and broad discovery space for new physics in the dark sector and beyond, even when its effects would not be visible in terrestrial experiments or in astrophysical environments. A detection of an excess light relic abundance would be a clear indication of new physics and would provide the first direct information about the universe between the times of reheating and neutrino decoupling one second later.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Messengers from the Early Universe: Cosmic Neutrinos and Other Light Relics

58 GEOSCIENCES↗

DOE OSTI2015

Fabrication and Characterization of CNT‐Based Smart Tips for Synchrotron Assisted STM

Determination of chemical composition along with imaging at the atomic level provides critical information towards fundamental understanding of the surface of materials and, hence, yields the capability to design new materials by tailoring their ultimate functionalities. Synchrotron X‐ray assisted scanning tunneling microscopy (SX‐STM) is a promising new technique to achieve real space chemically specific atomic mapping. Chemical sensitivity of SX‐STM relies on excitation of core electrons by incident X‐rays when their energy is tuned to an absorption edge of a particular element. However, along with core‐level electrons, photoelectrons are also excited, which yield additional current and interfere with the tunneling current. To reduce the background photoelectron current and to improve ultimate resolution of SX‐STM, we have developed and fabricated multiwalled carbon nanotubes (MWCNT) based “smart tips” using plasma enhanced chemical vapor deposition and focused ion beam milling. The newly developed CNT‐based smart tips, characterized step by step by scanning electron microscopy (SEM) during the fabrication process, demonstrate good performance and provide opportunity for realizing atomic chemical mapping.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Mapping intra-field yield variation using high resolution satellite imagery to integrate bioenergy and environmental stewardship in an agricultural watershed

Biofuels are important alternatives for meeting our future energy needs. Successful bioenergy crop production requires maintaining environmental sustainability and minimum impacts on current net annual food, feed, and fiber production. The objectives of this study were to: (1) determine under-productive areas within an agricultural field in a watershed using a single date; high resolution remote sensing and (2) examine impacts of growing bioenergy crops in the under-productive areas using hydrologic modeling in order to facilitate sustainable landscape design. Normalized difference indices (NDIs) were computed based on the ratio of all possible two-band combinations using the RapidEye and the National Agricultural Imagery Program images collected in summer 2011. A multiple regression analysis was performed using 10 NDIs and five RapidEye spectral bands. The regression analysis suggested that the red and near infrared bands and NDI using red-edge and near infrared that is known as the red-edge normalized difference vegetation index (RENDVI) had the highest correlation (R 2 = 0.524) with the reference yield. Although predictive yield map showed striking similarity to the reference yield map, the model had modest correlation; thus, further research is needed to improve predictive capability for absolute yields. Forecasted impact using the Soil and Water Assessment Tool model of growing switchgrass ( Panicum virgatum ) on under-productive areas based on corn yield thresholds of 3.1, 4.7, and 6.3 Mg·ha -1 showed reduction of tile NO 3 -N and sediment exports by 15.9%–25.9% and 25%–39%, respectively. Corresponding reductions in water yields ranged from 0.9% to 2.5%. While further research is warranted, the study demonstrated the integration of remote sensing and hydrologic modeling to quantify the multifunctional value of projected future landscape patterns in a context of sustainable bioenergy crop production.

09 BIOMASS FUELS↗

DOE OSTI2017

Hot deformation behaviors and processing maps of B{sub 4}C/Al6061 neutron absorber composites

In this study, the hot deformation behaviors of 30 wt.% B{sub 4}C/Al6061 neutron absorber composites (NACs) have been investigated by conducting isothermal compression tests at temperatures ranging from 653 K to 803 K and strain rates from 0.01 to 10 s{sup −1}. It was found that, during hot compression, the B{sub 4}C/Al6061 NACs exhibited a steady flow characteristic which can be expressed by the Zener-Hollomon parameter as a hyperbolic-sine function of flow stress. High average activation energy (185.62 kJ/mol) of B{sub 4}C/Al6061 NACs is noted in current study owing to the high content of B{sub 4}C particle. The optimum hot working conditions for B{sub 4}C/Al6061 NACs are found to be 760–803 K/0.01–0.05 s{sup −1} based on processing map and microstructure evolution. Typical material instabilities are thought to be attributed to void formation, adiabatic shear bands (ASB), particle debonding, and matrix cracking. Finally, the effect of the plastic deformation zones (PDZs) on the microstructure evolution in this 30 wt.% B{sub 4}C/Al6061 composite is found to be very important. - Highlights: •The hot deformation behavior of the 30 wt.% B{sub 4}C/Al6061 NACs was first analyzed. •The 3D efficiency map and the instability map are developed. •The optimum hot working conditions were identified and validated by SEM and TEM. •The hot deformation schematic diagram of 30 wt.% B{sub 4}C/Al6061 NACs is developed.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Patch-Based Convolutional Neural Networks for Multiple Microstructural Features Detection in FIB-SEM Micrographs of Irradiated Nuclear Fuel

Focused ion beam scanning electron microscopy (FIB-SEM) tomography has increasingly been utilized for acquiring three-dimensional (3D) microstructure features at the sub-micron scale in irradiated nuclear materials. This technique involves sequential ion beam slicing followed by electron beam imaging and compositional mapping using energy dispersive spectroscopy (EDS). Despite its growing use, several challenges persist. These include the time-intensive nature of data collection of EDS data, difficulties in distinguishing between various microstructures, and issues with image alignment. These challenges currently limit the broader application of FIB-SEM tomography in the field. To overcome these limitations, we propose using convolutional neural networks (CNNs) to automate microstructure identification in SEM images. Our study introduces a new framework for identifying microstructures in irradiated U-10Zr (wt. %) metallic fuel with limited annotated data. The framework includes the creation of a reliable annotated dataset with paired SEM and ground truth data from EDS maps, the applications of CNNs for microstructure identification, and the validation of model performance. Specifically, we employed the Segment Anything Model (SAM) to align SEM images with corresponding EDS maps and focused ion beam (FIB) tomography SEM data. We evaluate several models, including Patch-based U-Net, Attention U-Net, and Residual U-Net, finding that patch-based U-Net exhibits superior segmentation performance and consistency. This approach reduces reliance on EDS detectors and aids in accelerating nuclear material analysis process, highlighting the potential of advanced deep learning techniques to improve microstructural understanding in nuclear material. This is the first framework to integrate SAM and Patch-based CNN models for semantic segmentation of irradiated nuclear materials, with potential applicability to other tomography datasets.

36 - MATERIALS SCIENCE↗

DOE OSTI2016

Emergence and consequences of lateral sample heterogeneity in glow discharge spectrometry

We report conventional glow discharge emission or mass spectrometry requires the assumption that the surface of the sample is homogeneous. However, recent developments in glow discharge imaging appear to offer an opportunity to obtain three-dimensional concentration maps, in which this assumption is no longer necessary. Here, experiments, models, and a summary of earlier work are combined to examine the sputtering behavior of elemental and morphological heterogeneities in a sample. The theoretical model reveals gaps in current knowledge of glow discharge sputtering of heterogeneous samples, particularly indicating that heterogeneity in the sample leads to roughened crater bottoms and how additional morphology can evolve. Additionally, a three-dimensional profiling microscope is used to characterize the effects of surface inclusions on the sputtering process in a DC glow discharge in a reduced-pressure argon environment. Findings have important implications for bulk analysis, depth-profiling, and elemental surface mapping with glow discharge spectrometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

GeoSTAR - A Microwave Sounder for Geostationary Satellites

GeoSTAR represents a new approach to microwave atmospheric sounding that is now under development. It has capabilities similar to sensors currently operating on low earth orbiting weather satellites but is intended for deployment in geostationary orbit - where it will complement future infrared sounders and enable all-weather temperature and humidity soundings and rain mapping. The required spatial resolution of 50 km or better dictates an aperture of 4 meters or more at a sounding frequency of 50 GHz, which is difficult to achieve with a real aperture system - this is the reason why it has until now not been possible to put a microwave sounder on a geostationary platform. GeoSTAR is instead based on a synthetic aperture imaging approach. Among the advantages of such a system are that there are no moving parts, and the size of the aperture is easily expandable to meet future needs. A ground based prototype of GeoSTAR is currently under development in an effort led by the Jet Propulsion Laboratory.

aperture synthesis↗