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NASA NTRS2012

The Origins of Transmembrane Ion Channels

Even though membrane proteins that mediate transport of ions and small molecules across cell walls are among the largest and least understood biopolymers in contemporary cells, it is still possible to shed light on their origins and early evolution. The central observation is that transmembrane portions of most ion channels are simply bundles of -helices. By combining results of experimental and computer simulation studies on synthetic models and natural channels, mostly of non-genomic origin, we show that the emergence of -helical channels was protobiologically plausible, and did not require highly specific amino acid sequences. Despite their simple structure, such channels could possess properties that, at the first sight, appear to require markedly larger complexity. Specifically, we explain how the antiamoebin channels, which are made of identical helices, 16 amino acids in length, achieve efficiency comparable to that of highly evolved channels. We further show that antiamoebin channels are extremely flexible, compared to modern, genetically coded channels. On the basis of our results, we propose that channels evolved further towards high structural complexity because they needed to acquire stable rigid structures and mechanisms for precise regulation rather than improve efficiency. In general, even though architectures of membrane proteins are not nearly as diverse as those of water-soluble proteins, they are sufficiently flexible to adapt readily to the functional demands arising during evolution.

Pohorille, Andrew↗

NASA NTRSDate not supplied

Supervised Autonomous Assembly to Create and Evolve Persistent Assets

Supervised autonomous assembly (SAA) will create a paradigm shift in the planning and design of future persistent assets (PAs), both in near zero-g environments and on planetary surfaces. SAA refers to an autonomy approach that has the benefits of autonomous assembly as well as the benefits provided by a supervisor (operator) who is available to resolve unexpected situations. SAA provides both increased design freedom as well as reduced programmatic risk. SAA enables evolution of future PAs over decades as in-space operations transition from single purpose missions to creation of PAs, such as laboratories and experimental stations which more closely resembling terrestrial laboratories that can easily adapt and evolve to new missions leveraging repeated visits to the PA. The ability to evolve enables PAs to rapidly respond to changing objectives resulting from new questions as our understanding improves. A recently initiated National Aeronautics and Space Administration (NASA) project in the Space Technology Mission Directorate (STMD) Game Changing Development (GCD) Program called the Precision Assembled Space Structure (PASS), leverages the advantages of SAA to develop technologies that enable efficient creation and evolution of hexagonal topologies; both planar (example: fuel depots) and curved (examples: telescopes and shelters). PASS will be used to provide context for the philosophy and concepts discussed as well as the decision and selections made. PASS objectives are: a) Develop confidence in SAA and on-orbit servicing, assembly and manufacturing (OSAM) technologies by executing a test campaign that uses a path-to-flight autonomous precision assembly process directly applicable to future space telescopes. b) Test autonomous technologies including automated path planning and error recovery, to emphasize a robust approach that relies on generic robots and special purpose tools. c) Validate critical component models using a digital twin that includes the assembled primary mirror support structure and assembly process. A digital twin is a high-fidelity simulation of the asset capable of predicting the on-orbit performance. The paper concludes after identifying the critical need for a modest assembly flight experiment to validate and develop confidence in the SAA paradigm, thus accelerating adoption of the benefits described. SAA is a game changing paradigm that enhances the ability of an organization to infuse new technology through rapid evolution of PAs while leveraging OSAM technologies.

Structural Modeling↗

DOE OSTI2024

Thermal and electric field driven rf breakdown precursor formation on metal surfaces

The phenomenon of electric breakdown poses serious challenges to the design of devices that operate in high electric field environments. Experimental evidence points toward breakdown events that are accompanied by elevated temperatures and dark current spikes, which is attributed to high-asperity nanostructure formation that enhances the local electric field and triggers a runaway process. However, the exact mechanistic origin of such nanostructures under typical macroscopic operational conditions of electric field and magnetic-field-mediated heating remains poorly understood. In this work, we simulate the evolution of a copper surface under the combined action of the electric fields and elevated temperatures. Using a mesoscale curvature-driven surface evolution model, we show how a copper surface can undergo a type of dynamical instability that naturally leads to the formation of sharp asperities in realistic experimental conditions. Exploring the combined effect of fields and temperature rise, we identify the critical regimes that allow for the formation of breakdown precursors. The results show that thermoelastic stresses, while not essential, can significantly lower the critical electric field required for runaway surface instability, which is consistent with experimental observations that thermal effects can increase breakdown rates. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

A Multiphysics Evaluation of Annular Uranium-Zirconium Metallic Fuels [Poster]

This study examines the performance of U-10Zr annular metallic fuel rodlets which were experimentally evaluated as part of the Advanced Fuels Campaign (AFC). The AFC mission is to develop novel fuel technologies and facilitate the implementation of those technologies by industry partners. A key objective is to improve steady-state and transient performance over current fuel types. The experiments of interest in this study included annular metallic U-Zr fuel rodlets within HT-9 cladding which were placed in SS-316 capsules and inserted in the Advanced Test Reactor (ATR). Certain mechanical and thermal conditions cannot be directly evaluated through experiments and fuel performance modeling is used to shed light on this evolution over time. In this study, BISON Multiphysics simulations are leveraged to investigate the state of the fuel system throughout and after the experimental conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2013

Anhydrous Liquid Line of Descent of Yamato 980459 and Evolution of Martian Parental Magmas

Martian basalts represented by the shergottite meteorites reflect derivation from highly depleted mantle sources (high Nd, strong LREE depletions, low fO2)[1-3], with evidence of mixing with a much more enriched and oxidized reservoir, most likely a late-stage product of crystallization of an initial martian magma ocean [3-6]. The martian basaltic meteorites Yamato 980459 (Y98) and QUE 94201 (QUE) have bulk compositions that appear to represent bonafide liquids, rather than products of protracted crystallization. These two meteorites also represent the most primitive and evolved examples of the depleted basaltic shergottite suite. Magmatic liquids serve as effective probes of their source regions, and thus studying the potential relationship between magmas represented by Y98 and QUE can yield important information on the formation and evolution of martian basalts. Although the ages of these meteorites preclude that they are petrogenetically related to each other, they represent the best existing candidates for genuine liquids (other meteorites are suggested to represent liquid compositions, including LAR 06319 [7] and NWA 5789 [8], but only Y98 and QUE have been verified experimentally). They span much of the bulk-compositional range of martian basaltic meteorites, and represent end-member liquid compositions likely to arise from partial melting of the martian mantle. Recent efforts to model Y98-like parent liquid evolution by fractional crystallization using MELTS [6] produced a derivative liquid composition that closely matches QUE bulk composition, although it required a some-what unusual crystallization sequence. Experimental endeavours to verify this result at 1 bar have, however, been inconclusive [9].

Rapp, J. F.↗

DOE OSTI2024

Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP 2 through Ab Initio Grand Canonical Monte Carlo

In this study, the high catalytic reactivity of ruthenium phosphide (RuP 2 ) has been identified by first-principles density functional theory (DFT) calculations for the electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered by applying the ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration of possible surfaces. Combined with surface-phase Pourbaix diagrams, we are able to identify the actual surfaces that obtained under specific experimental environments, thus leading to a more accurate understanding of the nature of the active sites and the binding strength of adsorbates. Specifically, through hundreds of surface reconstructions and hydrogenation states generated with ai-GCMC, we identify the most favorable surface phases of RuP 2 under aqueous acidic conditions. We discover that the HER activity is determined by multiple surfaces with different stoichiometries within a narrow electrode potential window. Low HER overpotential (η) has been found for each of the identified surfaces, as low as 0.04 V. High H-coverage reconstructed surfaces have been discovered under acidic conditions, and the surface Ru sites introduced by additional Ru adatoms or exposed by P-vacancies serve as the active sites for HER based on their nearly reversible H binding. Furthermore, this work provides atomistic insights into the origin of high HER activity on RuP 2 by exploring the dynamic surface phases of electrocatalysts and features a generalizable method to explore the reconstructed/hydrogenated surface space as a function of experimental conditions.

25 ENERGY STORAGE↗

NASA NTRS2003

Transient Evolution of a Planar Diffusion Flame Aft of a Translating Flat Plate

The high degree of spatial symmetry of a planar diffusion flame affords great simplifications for experimental and modeling studies of gaseous fuel combustion. Particularly, in a microgravity environment, where buoyancy effects are negligible, an effectively strain-rate-free, vigorous flame may be obtained. Such a flame can also provide long residence times and large length scales for practical probing of flame structures and soot processes. This 2-D numerical study explores the feasibility of establishing such a planar diffusion flame in an enclosed container utilizing a realistic test protocol for a microgravity experiment. Fuel and oxygen mixtures, initially segregated into two half-volumes of a squat rectangular container by a thin separator, are ignited as soon as a flammable mixture is formed in the wake of the separator withdrawn in the centerplane. A triple-flame ensues that propagates behind the trailing edge of the separator. The results of calculations show that the mechanically- and thermally-induced convection decays in about two seconds. The establishment of a planar diffusion flame after this period seems feasible in the central region of the container with sufficient quantities of reactants left over for subsequent studies. An analysis of the flame initiation and formation process suggests how the feasibility of creating such a flame can be further improved.

Gokoglu, Suleyman A.↗

DOE OSTI2025

Recrystallization driven softening and heating rate dependencies of FeCrAl nuclear fuel cladding during accident transients

A refined understanding of FeCrAl cladding behavior during rapid transients is critical for its potential deployment in light-water reactors. Current assessments focus on transient burst testing metrics such as balloon geometry, burst temperature, and hoop stress, often used as proxies for simpler conventional tensile properties. However, directly correlating isothermal tensile and creep data with accident transient scenarios remains a challenge, although it is essential for high fidelity model development. Recent modeling based on tensile tests up to 800 °C, conducted with both immediate loading and a 10-minute soak, showed that immediate loading better predicts experimental burst temperatures, indicating a thermal softening effect. Building upon this observation, the current study connects transient performance, microstructural evolution, and high-temperature tensile properties by leveraging results from C26M claddings burst tests performed at heating rates of 1–50 °C/s and hoop stresses from 25 to 100 MPa. At 25 MPa, rupture temperatures varied by only 6 °C, but at 100 MPa, the difference reached 116 °C, with faster heating yielding higher burst temperatures. Microstructural analysis identified recrystallization as the primary cause of heating rate-dependent softening, eliminating prior cold-working. In-situ thermomechanical data linked ballooning onset to localized instabilities, similar to ultimate tensile strength behavior in conventional tensile tests. High heating rates correlated with immediate loading tensile data, while lower rates matched soaked data. Furthermore, by linking burst performance to microstructural evolution and tensile properties, this work provides a foundation for more accurate modeling of FeCrAl claddings and potentially other Fe-based materials under accident conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1973

Systems analysis of the vestibulo-ocular system

The vestibulo-ocular system is examined from the standpoint of system theory. The evolution of a mathematical model of the vestibulo-ocular system in an attempt to match more and more experimental data is followed step by step. The final model explains many characteristics of the eye movement in vestibularly induced nystagmus. The analysis of the dynamic behavior of the model at the different stages of its development is illustrated in time domain, mainly in a qualitative way.

Schmid, R. M.↗

NASA NTRS1985

A Kalman filter for a two-dimensional shallow-water model

A two-dimensional Kalman filter is described for data assimilation for making weather forecasts. The filter is regarded as superior to the optimal interpolation method because the filter determines the forecast error covariance matrix exactly instead of using an approximation. A generalized time step is defined which includes expressions for one time step of the forecast model, the error covariance matrix, the gain matrix, and the evolution of the covariance matrix. Subsequent time steps are achieved by quantifying the forecast variables or employing a linear extrapolation from a current variable set, assuming the forecast dynamics are linear. Calculations for the evolution of the error covariance matrix are banded, i.e., are performed only with the elements significantly different from zero. Experimental results are provided from an application of the filter to a shallow-water simulation covering a 6000 x 6000 km grid.

Parrish, D. F.↗

NASA NTRS1989

Mass transfer during ice particle collisions in planetary rings

Experimental results are presented from laboratory environment simulations of the ice particle collisional properties defining the structure and dynamical evolution of planetary rings. It is inferred from these data that there is a dependence of the interacting volume on the impact velocity. Although the volume fraction exchanged during a collision is small, the net amount of material transferred can be substantially smaller. Attention is given to the implications of these determinations for planetary ring structure and evolution.

Mcdonald, J. S. B.↗

NASA NTRS2017

Application of New Partition Coefficients to Modeling Plagioclase

Previously, studies that determined the partition coefficient for an element, i, between plagioclase and the residual basaltic melt (Di plag) have been conducted using experimental conditions dissimilar from the Moon, and thus these values are not ideal for modeling plagioclase fractionation in a lunar system. However, recent work [1] has determined partition coefficients for plagioclase at lunar oxygen fugacities, and resulted in plagioclase with Anorthite contents ≥An90; these are significantly more calcic than plagioclase in previous studies, and the An content has a profound effect on partition coefficient values [2,3]. Plagioclase D-values, which are dependent on the An content of the crystal [e.g., 2-6], can be determined using published experimental data and the correlative An contents. Here, we examine new experimental data from [1] to ascertain their effect on the calculation of equilibrium liquids from Apollo 16 sample 60635,2. This sample is a coarse grained, subophitic impact melt composed of ~55% plagioclase laths with An94.4-98.7 [7,8], distinctly more calcic than of previous partition coefficient studies (e.g., [3-6, 9-10]). Sample 60635,2 is notable as having several plagioclase trace element analyses containing a negative Europium anomaly (-Eu) in the rare-earth element (REE) profile, rather than the typical positive Eu anomaly (+Eu) [7-8] (Fig. 1). The expected +Eu is due to the similarity in size and charge with Ca2+, thereby allowing Eu2+ to be easily taken up by the plagioclase crystal structure, in contrast to the remaining REE3+. Some 60635,2 plagioclase crystals only have +Eu REE profiles, some only have -Eu REE profiles, and some +Eu and -Eu analyses in different areas on a single crystal [7, 8]. Moreover, there does not seem to be any core-rim association with the +Eu or -Eu analyses, nor does there appear to be a correlation between the size, shape, or location of a particular crystal within the sample and the sign of its Eu anomaly, which suggests a complex evolution. In order to investigate this sample further, we can calculate the equilibrium liquids, but with An contents distinct from previous experimental studies, we must calculate the appropriate partition coefficients for each trace element analysis.

Fagan, A. L.↗

DOE OSTI2026

Mechanism-Resolved PFM of Ferroionic and Ferroelectric Responses in Thickness-Gradient Hf 0.5 Zr 0.5 O 2 Libraries

Resolving growth mechanisms and thickness evolution of functional properties is one of the key tasks in materials discovery and optimization involving thin-film materials, traditionally requiring significant experimental budgets. Here we introduce the combination of thickness-gradient libraries and automated scanning probe microscopy as a systematic pathway to elucidate growth modes and disentangle ferroelectric and electrochemical contributions in ferroelectric thin films. As a model system, we explore the Hf 0.5 Zr 0.5 O 2 (HZO) gradient thin films grown on La x Sr 1-x MnO 3 (LSMO) bottom electrode thin films. Automated piezoresponse force microscopy, spectroscopy, and lithography reveals that irreversible topographic deformation arises from electrochemical activity at the LSMO surface, whereas reversible phase inversion in HZO reflects ferroelectric switching. Automated topography height-map scans are used to further quantify nucleation density, particle-size evolution, and roughness correlations across the thickness-gradient, demonstrating that improved plume stabilization during growth suppresses interfacial reactions and promotes dense, fine-grained HZO conducive to ferroelectric phase formation. This combined materials-engineering and automated-SPM framework establishes a platform for high-throughput, mechanism-resolved characterization of ferroionic and ferroelectric responses in complex oxide films.

FOS: Physical sciences↗

NASA NTRS1987

Initial turbulence effect on jet evolution with and without tonal excitation

The effect of initial turbulence level on the development of a jet and on the susceptability of the jet to discrete tone excitation was experimentally investigated. Turbulence intensity was varied, over the range 0.15 to 5 percent, by using screens and grids placed upstream of an 8.8 cm diameter nozzle. Top-hat mean velocity profiles with approximately identical initial boundary layer states were ensured in all cases; the turbulence spectra were broadband. It was found, contrary to earlier reports, that the natural jet decay remained essentially unchanged for varying initial turbulence. For a fixed amplitude of the tonal excitation, increasing the initial turbulence damped out the growth of the instability wave; as a result, the excitability, assessed from the mean velocity decay on the axis, was found to diminish. However, the degree of damping in the amplification of the instability wave was only slight compared to the large increase in the initial turbulence. The jet with 5 percent turbulence could be measurably altered by excitation with a velocity perturbation amplitude as little as 0.25 percent of the jet velocity. The amplitude effect data indicate an upper bound of the extent to which a jet could be excited, and thus its plume shortened, by the plane wave, single frequency excitation. An additional data set with no grid or trip, yielding a nominally laminar boundary layer, re-emphasizes the profound effect of initial boundary layer state on jet evolution as well as on its excitability. This jet decayed the fastest naturally, and consequently, it was the least excitable in spite of its turbulence being the least.

Raman, G.↗

NASA NTRS1987

Initial turbulence effect on jet evolution with and without tonal excitation

The effect of initial turbulence level on the development of a jet and on the susceptibility of the jet to discrete tone excitation was experimentally investigated. Turbulence intensity was varied, over the range 0.15 to 5 percent, by using screens and grids placed upstream of an 8.8 cm diameter nozzle. Top-hat mean velocity profiles with approximately identical initial boundary layer states were ensured in all cases; the turbulence spectra were broadband. It was found, contrary to earlier reports, that the natural jet decay remained essentially unchanged for varying initial turbulence. For a fixed amplitude of the tonal excitation, increasing the initial turbulence damped out the growth of the instability wave; as a result, the excitability, assessed from the mean velocity decay on the axis, was found to diminish. However, the degree of damping in the amplification of the instability wave was only slight compared to the large increase in the initial turbulence. The jet with 5 percent turbulence could be measurably altered by excitation with a velocity perturbation amplitude as little as 0.25 percent of the jet velocity. The amplitude effect data indicate an upper bound of the extent to which a jet could be excited, and thus its plume shortened, by the plane wave, single frequency excitation. An additional data set with no grid or trip, yielding a nominally laminar boundary layer, re-emphasizes the profound effect of initial boundary layer state on jet evolution as well as on its excitability. This jet decayed the fastest naturally, and consequently, it was the least excitable in spite of its turbulence being the least.

Raman, G.↗

DOE OSTI2025

Multiscale investigation of thermomechanical and compositional developments in Ni alloy 718 under laser processing

Laser processing has been widely employed in various applications due to its exceptional spatial resolution. However, the rapid temperature gradients generated in localized areas present significant challenges for experimental characterization using conventional instruments. To characterize Ni alloy 718 during laser processing, we employed in-situ synchrotron X-ray diffraction with a high-speed detector, a method particularly well-suited for probing processes with high temporal and spatial resolution. Through a series of in-situ experiments, we investigated the local variations in the evolution of microstructures and thermomechanical behaviors within a keyhole mode melt pool. The in situ macroscopic thermomechanical behaviors were quantified using an empirical model derived from diffraction patterns, with experimental results showing reasonable agreement with finite element analysis. Various laser parameters were tested to assess their influences on the residual strains in the melt pools. The results revealed that the residual strain in the keyhole mode melt pool is relatively insensitive to variations in the parameters and is smaller than that in the melt pool created under conduction mode laser scanning. Additionally, we analyzed the shapes of individual diffraction spots, providing insights into the plastic behaviors and compositional developments in the resolidified alloy. The analysis confirmed that compositional variations in a dendritic microstructure manifest as asymmetric broadening of the diffraction spots.

Ni alloy 718↗

DOE OSTI2024

Understanding Formation of Irradiation-Induced Defects through 4D-STEM, Electron Tomography, and WBDF-STEM

A major challenge in advancing nuclear materials for next-generation fission and proposed fusion reactors is to comprehensively understand the formation of irradiation-induced defects. Here it is essential to correlate the evolution of irradiation-induced defects and the degradation of mechanical properties, as they collectively dictate the material's lifespan and ensure nuclear safety. Scanning transmission electron microscopy (STEM) based techniques have emerged as indispensable tools for irradiation-induced defect characterization, offering high spatial resolution imaging and chemical analysis, such as electron energy loss spectroscopy (EELS) and energy dispersive X-ray spectroscopy (EDXS). These techniques have been effectively used to obtain an atomic-scale view of the defect structure. Recent advances in electron microscopy, particularly in 4D-STEM, offer detailed insight into microstructural evolution by capturing full 2D diffraction patterns at every pixel position. Using high-speed direct electron detectors, this technology generates a four-dimensional dataset, overcoming the limitations of traditional STEM imaging.

36 MATERIALS SCIENCE↗

NASA NTRS1990

Modeling of collision and coalescence of droplets during microgravity processing of Zn-Bi immiscible alloys

A population balance model is presented for the coarsening of the dispersed phase of liquid-liquid two-phase mixtures in microgravity due to gravity sedimentation and Marangoni migration, which lead to the collision and coalescence of droplets. The model is used to predict the evolution of the size distribution of the dispersed phase in a liquid-phase miscibility gap system, Zn-Bi, which has been used in a number of experimental microgravity processing studies in which significant phase segregation has been observed. The analysis shows that increasing the temperature gradient, gravity level, volume fraction of the dispersed phase, initial average drop radius, initial standard deviation of droplet radii, or the temperature coefficient of the interfacial tension leads to an increase in the rate of droplet growth due to collision and coalescence. Comparison of the distribution evolutions for unimodal and bimodal initial distributions shows that the latter yield significantly more rapid droplet growth. Finally, it is shown that droplet growth can be dramatically reduced with antiparallel orientation of the gravity vector and the temperature gradient, provided that the relative magnitude of these two vectors is properly chosen.

Davis, R. H.↗