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DOE OSTI2026

Synergistic Evolution of Segmental Motion and Cooperative Relaxation within the Amorphous Phase of Organic Mixed Ionic-Electronic Conductors

Organic mixed ionic-electronic conductors (OMIECs) facilitate a variety of electrochemical processes and feature a heterogeneous microstructure composed of both crystalline and amorphous phases. However, structural evolution in amorphous regions during electrochemical doping remains poorly understood, limiting our understanding of mixed conduction mechanisms. Here, in this work, we develop operando chip calorimetry to probe amorphous phase evolution in poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) under swelling and electrochemical (de)doping. Our results reveal that amorphous regions providing ionic transport pathways and those within electronic transport channels undergo heterogeneous, yet synergistic, evolution during electrochemical modulation. The cooperative interplay between segmental motion and relaxation maintains ionic conductivity and intergrain electronic transport upon electrowetting and doping, while facilitating efficient ion hopping and adaptable chain conformations during dedoping. Such synergies are more pronounced in loose structures featuring a fibrillar morphology, which exhibit lower glass transition temperatures (T g ) and higher fragility (m). High-throughput robotic screening further establishes a strong correlation between elevated m/T g ratios and enhanced mixed conduction. These findings elucidate the role of the amorphous phase in the synthesis of OMIECs and underscore the potential of operando chip calorimetry in uncovering structure–property relationships in electroactive polymers.

amorphous phase↗

NASA NTRS1986

Functional and evolutionary relationships between bacteriorhodopsin and halorhodopsin in the archaebacterium, halobacterium halobium

The archaebacteria occupy a unique place in phylogenetic trees constructed from analyses of sequences from key informational macromolecules, and their study continues to yield interesting ideas on the early evolution and divergence of biological forms. It is now known that the halobacteria among these species contain various retinal-proteins, resembling eukaryotic rhodopsins, but with different functions. Two of these pigments, located in the cytoplasmic membranes of the bacteria, are bacteriorhodopsin (a light-driven proton pump) and halorhodopsin (a light-driven chloride pump). Comparison of these systems is expected to reveal structure/function relationships in these simple (primitive?) energy transducing membrane components and evolutionary relationships which had produced the structural features which allow the divergent functions. Findings indicate that very different primary structures are needed for these proteins to accomplish their different functions. Indeed, analysis of partial amino acid sequences from halo-opsin shows already that few if any long segments exist which are homologous to bacterio-opsin. Either these proteins diverged a very long time ago to allow for the observed differences, or the evolutionary clock in the halobacteria runs faster than usual.

Lanyi, J. K.↗

NASA NTRS1994

A structural fabric defined by topographic lineaments: Correlation with Tertiary deformation of Ellesmere and Axel Heiberg Islands, Canadian Arctic

Digital topographic contours from four 1:250000 scale maps have been gridded to produce a digital elevation model for part of Ellesmere and Axel Heiberg islands in the Canadian Arctic Islands. Gradient calculations were used to define both east and west dipping slopes defining a pattern of lineaments that have been compared with mapped geological structures. In ice-covered areas, where geological mapping was not possible, well-defined topographic lineaments have been identified and are correlated to extensions of major structural features. The northeast-southwest patterns of both topographic lineaments and mapped structures are strongly unimodal and support a single compressive event oriented at 67 deg west of north. This orientation is coincidental with the convergence direction calculated from the kinematic poles of rotation for Greenland relative to North America between 56 and 35 Ma. A minor secondary peak at 70 east of north is observed for thrust and normal fault solutions and is not directly related to the predicted convergence direction. Whether this represents a unique phase of deformation or is a subcomponent of a single event is not known. The agreement of structural components, lineament orientations, and convergence direction suggests an overwhelming over print of Eurekan deformation on any preexisting structural fabric. This study confirms, for the first time, an excellent compatibility between geological and geophysical constraints for the timing and geometry of the Eurekan orogeny.

Oakey, Gordon↗

NASA NTRS2012

Magnetic Signature of the Lunar South Pole-Aitken Basin: Character, Origin, and Age

A new magnetic map of the Moon, based on Lunar Prospector (LP) magnetometer observations, sheds light on the origin of the South Pole-Aitken Basin (SPA), the largest and oldest of the recognized lunar basins. A set of WNW-trending linear to arcuate magnetic features, evident in both the radial and scalar observations, covers much of a 1000 km wide region centered on the NW portion of SPA. The source bodies are not at the surface because the magnetic features show no first-order correspondence to any surface topographic or structural feature. Patchy mare basalts of possible late Imbrianage are emplaced within SPA and are inferred to have been emplaced through dikes, directly from mantle sources. We infer that the magnetic features represent dike swarms that served as feeders for these mare basalts, as evident from the location of the Thomson/ Mare Ingenii, Van de Graaff, and Leeuwenhoek mare basalts on the two largest magnetic features in the region. Modeling suggests that the dike zone is between 25 and 50 km wide at the surface, and dike magnetization contrasts are in the range of 0.2 A/m. We theorize that the basaltic dikes were emplaced in the lunar crust when a long-lived dynamo was active. Based on pressure, temperature, and stress conditions prevalent in the lunar crust, dikes are expected to be a dominantly subsurface phenomenon, consistent with the observations reported here.

South Pole-Aitken↗

DOE OSTI2025

New Phosphoranylideneketenes and Phosphoranylidenethioketenes‐Synthesis, Structure, Spectroscopy, and Lewis Base Properties

Posphoranylideneketene Ph 3 PCCO and its sulfur analogue, Ph 3 PCCS, are cumulated ylides that exhibit diverse reactivity and distinct structural features. Herein, we present the first systematic study of substituent effects on the structures and bonding of a series of aryl- and alkyl-substituted phosphoranylideneketenes, R 3 PCCO [R = Et, cyclohexyl, NMe 2 , 4-Me 2 N-C 6 H 4 , 4-MeO-C 6 H 4 , 4-CF 3 -C 6 H 4 , 3,5-(CF 3 ) 2 -C 6 H 3 ], prepared from the corresponding phosphonium salts, [R 3 PCH 2 COOEt]X (X = Br, I) and two equivalents of Na[N(SiMe 3 ) 2 ]. Multinuclear NMR and IR spectroscopy, supported by single-crystal X-ray diffraction, revealed that the bond strength within the central P═C═C═O fragment increases with the electron-deficiency of the aryl substituents at phosphorus. The corresponding phosphoranylidenethioketenes, R 3 PCCS (R = Et, cyclohexyl, NMe 2 , 4-Me 2 N-C 6 H 4 , 4-MeO-C 6 H 4 , 4-CF 3 -C 6 H 4 ), were obtained by reactions of R 3 PCCO with CS 2 . Here, the rate of conversion of R 3 PCCO into R 3 PCCS decreases with increasing electron deficiency at phosphorus. Both R 3 PCCO and R 3 PCCS act as relatively weak ambidentate Lewis donors, yet they form stable acid-base adducts with strong Lewis acids such as B(C 6 F 5 ) 3 and Al(C 6 F 5 ) 3 .

Lewis acid-base adduct↗

NASA NTRS1982

Image processing applied to gravity and topography data covering the continental United States

The applicability of fairly standard image processing techniques to processing and analyzing large geologic data sets in addressed. Image filtering techniques were used to interpolate between gravity station locations to produce a regularly spaced data array that preserves detail in areas with good coverage, and that produces a continuous tone image rather than a contour map. Standard image processing techniques were used to digitally register and overlay topographic and gravity data, and the data were displayed in ways that emphasize subtle but pervasive structural features. The potential of the methods is illustrated through a discussion of linear structures that appear in the processed data between the midcontinent gravity high and the Appalachians.

Arvidson, R. E.↗

NASA NTRS1990

Ultraviolet remote sensing technology

The Nimbus 7 satellite's Total Ozone Mapping Spectrometer (TOMS) has obtained images of the Antarctic ozone hole, and demonstrated that volcanic eruptions can be unambiguously detected from space in view of the absorption of the plumes' sulfur dioxide. While the TOMS currently has an average spatial resolution of 66 km and a 24-hr temporal resolution, total ozone features at midlatitudes change within time-scales of hours and may involve structural features as small as 15-25 km. It is projected that these observational requirements are achievable with TOMS-like instruments in GEO, using CCD detector arrays in place of mechanical scanning.

Krueger, Arlin J.↗

NASA NTRS2015

Recent Advances in Heliogyro Solar Sail Structural Dynamics, Stability, and Control Research

Results from recent NASA sponsored research on the structural dynamics, stability, and control characteristics of heliogyro solar sails are summarized. Specific areas under investigation include coupled nonlinear finite element analysis of heliogyro membrane blade with solar radiation pressure effects, system identification of spinning membrane structures, and solarelastic stability analysis of heliogyro solar sails, including stability during blade deployment. Recent results from terrestrial 1-g blade dynamics and control experiments on "rope ladder" membrane blade analogs, and small-scale in vacuo system identification experiments with hanging and spinning high-aspect ratio membranes will also be presented. A low-cost, rideshare payload heliogyro technology demonstration mission concept is used as a mission context for these heliogyro structural dynamics and solarelasticity investigations, and is also described. Blade torsional dynamic response and control are also shown to be significantly improved through the use of edge stiffening structural features or inclusion of modest tip masses to increase centrifugal stiffening of the blade structure. An output-only system identification procedure suitable for on-orbit blade dynamics investigations is also developed and validated using ground tests of spinning sub-scale heliogyro blade models. Overall, analytical and experimental investigations to date indicate no intractable stability or control issues for the heliogyro solar sail concept.

Wilkie, W. Keats↗

DOE OSTI2025

Decoding substrate specificity determining factors in glycosyltransferase-B enzymes – insights from machine learning models

Substrate specificity is an essential characteristic of any enzyme's function and an understanding of the factors that determine this specificity is crucial for enzyme engineering. Unlike the structure of an enzyme which is directly impacted by its sequence, substrate specificity as an enzyme attribute involves a rather indirect relationship with sequence as it also depends on structural aspects that dictate substrate accessibility and active site dynamics. In this study, we explore the performance of classifier-based machine learning models trained on curated sequence and structural data for a class of glycosyltransferases (GTs), namely GT-Bs, to understand their substrate specificity determining factors. GTs enable the transfer of sugar moieties to other biomolecules such as oligosaccharides or proteins and are found in all kingdoms of life. In plants, GTs participate in the biosynthesis of plant cell wall biopolymers (e.g.: hemicelluloses and pectins) and are an integral part of the enzymatic machinery that enables the storage of carbon and energy as plant biomass. To elucidate the substrate specificity of uncharacterized GT-Bs, we constructed multi-label machine learning models (Support Vector Classifier, K-Nearest Neighbors, Gaussian Naïve-Bayes, Random Forest) that incorporate both sequence and structural features. These models achieve good predictive accuracies on test datasets. However, despite our use of structural information, we highlight that there is further scope for improvement in training these models to draw interpretable relationships between sequence, structure and substrate specificity determining motifs in GT-Bs.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1984

Geologic interpretation of Seasat SAR imagery near the Rio Lacantum, Mexico

A mosaic of the Seasat Synthetic Aperture Radar (SAR) optically processed images over Central America is presented. A SAR image of the Rio Lacantum area (southeastern Mexico) has been digitally processed and its interpretation is presented. The region is characterized by low relief and a dense vegetation canopy. Surface is believed to be indicative of subsurface structural features. The Seasat-SAR system had a steep imaging geometry (incidence angle 23 + or - 3 deg off-nadir) which is favorable for detection of subtle topographic variations. Subtle textural features in the image corresponding to surface topography were enhanced by image processing techniques. A structural and lithologic interpretation of the processed images is presented. Lineaments oriented NE-SW dominate and intersect broad folds trending NW-SE. Distinctive karst topography characterizes one high relief area

Rebillard, PH.↗

NASA NTRS1996

Spectral Irradiance Measurements of Simulated Lightning in Planetary Atmospheres

Optical emissions from lightning provide information to estimate the altitude, latitude and longitude of lightning storms, the energy of the discharges, and the production of important trace species such as HCN and C2H2. Knowledge of the spectra of planetary lightning is needed to deduce the total energy dissipated by lightning (and thereby, the production of trace gases) and to help design experiments to detect and track lightning storms. Measurements of the spectral irradiance from approximately 380 to 820 nm are reported for laboratory simulations of lightning in the atmospheres of Venus, Jupiter, and Titan. In our laboratory, laser-induced plasmas (LIP) are used to simulate lightning discharges. This technique avoids contamination of the spectra by elect-ode material and maintains a safe environment while allowing the use of flammable gases, such as hydrogen and methane, found in outer planet atmospheres. The observations were made at I and 5 bars pressure for Venus and Jupiter and at 1 bar for the Titan mixture. At a pressure of one bar, our results show prominent lines from H(sub alpha), H(sub beta), H(sub gamma), and H(sub delta) lines of the Balmer Series of atomic hydrogen, a single line from Helium at 588 nm and strong continuum radiation. At pressures of 5 bars, the H(sub alpha) and H(sub beta) lines are wider, the H(sub gamma), and H(sub delta) lines merge into the continuum because of pressure broadening, and the helium line at 588 nm is no longer visible. The observed spectra of simulated lightning in the venusian atmosphere at 1 and 5 bars shows that the OI multiplet at 777.7 nm dominates the spectra, but weak features due to atomic carbon and singly excited and singly ionized oxygen atoms are also visible. Although lightning has not yet been observed on Titan, it conceivable that some form of lightning discharge could be occurring. Therefore experiments on a Titan atmosphere mixture were conducted. The most prominent features seen in the simulated spectra are the H(sub alpha) at 656 nm. from the dissociation of the methane and two strong features at 740 and 820 nm from singly excited nitrogen atoms. Most of the features between 400 and 656 nm are due to ionized nitrogen atoms. A broad, highly structured feature centered near 389 nm is molecular band radiation from CN molecules formed in the cooling plasma of atomic nitrogen, carbon, and hydrogen. It is observed in the lightning simulations of both the venusian and Titan atmospheres, For Venus, Jupiter, and Titan, narrow spectral features that are ideal for detecting lightning in the presence of sunlight are present in the spectra. These features could allow lightning to be detected and tracked by Earth-based instruments.

Borucki, W. J.↗

NASA NTRS1991

Using Gaussian windows to explore a multivariate data set

In an earlier paper, I recounted an exploratory analysis, using Gaussian windows, of a data set derived from the Infrared Astronomical Satellite. Here, my goals are to develop strategies for finding structural features in a data set in a many-dimensional space, and to find ways to describe the shape of such a data set. After a brief review of Gaussian windows, I describe the current implementation of the method. I give some ways of describing features that we might find in the data, such as clusters and saddle points, and also extended structures such as a 'bar', which is an essentially one-dimensional concentration of data points. I then define a distance function, which I use to determine which data points are 'associated' with a feature. Data points not associated with any feature are called 'outliers'. I then explore the data set, giving the strategies that I used and quantitative descriptions of the features that I found, including clusters, bars, and a saddle point. I tried to use strategies and procedures that could, in principle, be used in any number of dimensions.

Jaeckel, Louis A.↗

DOE OSTI2025

Allosteric prediction via convolutional neural networks and protein structural and dynamical features

Allostery is the phenomenon whereby a binding event or covalent modification at one site in a protein modulates function at a distal site, thus changing a protein’s functional state. As such, it is a ubiquitous aspect of protein functional regulation. Computationally predicting allosteric states is important as part of the broader challenge of functional annotation, but it also has practical implications for drug development, as targeting an allosteric site often affords greater specificity compared with targeting an orthosteric site. This study introduces a machine learning approach to predict the allosteric functional state using the small G-protein KRas as the model system, due to its implication in many types of cancer and being well studied as a result with many x-ray crystallographic structures of KRas available with different mutations and ligands bound. Using structural and dynamical features that can be cast as images, namely interatomic distances, contact maps, covariance, and mutual information, supervised learning was performed using convolutional neural networks. Two pretrained convolutional neural network architectures, GoogLeNet and ResNet18, were fine-tuned to classify KRas into active or inactive states based on these features. Across training regimes, atomic contact maps emerged as the most effective structural feature, whereas linearized mutual information outperformed covariance in capturing dynamical correlations relevant to allostery. Models achieved significant validation accuracy, with atomic contact maps yielding up to 90% accuracy. In conclusion, the findings suggest that integrating global structural rearrangements and correlated motion patterns with deep learning can reliably predict protein allosteric states, offering a promising framework for understanding allosteric regulation and developing targeted therapeutics.

Rajeshwar T., Rajitha [Oak Ridge National Laborato↗

DOE OSTI2025

Metal–Organic Frameworks at the Edge of Stability: Mediating Node Distortion to Access Metastable Nanoparticle Polymorphs

Metal-organic frameworks (MOFs) are emerging as unconventional precursors for nanoparticle synthesis, with potential to leverage their tunable structures and chemistry to achieve nanomaterials with structures and compositions inaccessible via traditional synthetic routes. Here we use in situ synchrotron X-ray diffraction and pair distribution function (PDF) measurements to investigate how the dynamic structure of MOFs at the edge of stability influences their transformation into different metastable polymorphs. Our study reveals that the local structural features of metal-oxo MOF nodes at elevated temperatures are linked to the resulting nanoparticle structures formed under mild conditions. Focusing on the titanium-based MOF MIL-125, we demonstrate that manipulating the chemical environment to facilitate transformation of the Ti8 node geometry promotes formation of metastable, nanometer-scale TiO2 brookite rather than the more common anatase and rutile TiO2 polymorphs typically produced through MOF pyrolysis at high temperature. These findings highlight the potential to harness the MOF topology and chemical environment to design and control node distortions and enable access to exotic metastable nanoparticle states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

High energy gamma ray astronomy

High energy gamma ray astronomy has evolved with the space age. Nonexistent twenty-five years ago, there is now a general sketch of the gamma ray sky which should develop into a detailed picture with the results expected to be forthcoming over the next decade. The galactic plane is the dominant feature of the gamma ray sky, the longitude and latitude distribution being generally correlated with galactic structural features including the spiral arms. Two molecular clouds were already seen. Two of the three strongest gamma ray sources are pulsars. The highly variable X-ray source Cygnus X-3 was seen at one time, but not another in the 100 MeV region, and it was also observed at very high energies. Beyond the Milky Way Galaxy, there is seen a diffuse radiation, whose origin remains uncertain, as well as at least one quasar, 3C 273. Looking to the future, the satellite opportunities for high energy gamma ray astronomy in the near term are the GAMMA-I planned to be launched in late 1987 and the Gamma Ray Observatory, scheduled for launch in 1990. The Gamma Ray Observatory will carry a total of four instruments covering the entire energy range from 30,000 eV to 3 x 10 to the 10th eV with over an order of magnitude increase in sensitivity relative to previous satellite instruments.

Fichtel, Carl E.↗

NASA NTRS1981

Shuttle solid rocket motor nozzle alternate ablative evaluation

A series of subscale tests are shown to suggest that a lower-cost ablative material than the rayon-based carbon ablative currently used in the Space Shuttle Solid Rocket Motor (SRM) may be used as a substitute. Six such ablatives with outstanding performance characteristics, using spun PAN and continuous pitch and PAN fibers instead of the present, continuous rayon, were identified in the course of tests with HTPB/AL/AP solid propellant grains with a burn time of 12 sec. The test nozzle features an initial throat diameter of 2.2 in. and a 6.1 expansion ratio. In addition to nozzle structural feature drawings, extensive test data tables and propellant formulation and properties tables are provided.

Powers, L. B.↗

NASA NTRS1988

A catalog of IRAS observations of large optical galaxies

A catalog is presented of IRAS observations of 85 galaxies with blue-light isophotal diameters greater than 8 arcmin. The observations, data processing, and data measurement techniques are described, and total IRAS flux densities and integrated infrared emission properties of the sample are reported. Infrared brightness profiles of the detected galaxies and infrared surface brightness contour maps of the galaxies for which structural features were resolved are displayed. A classification scheme based on the degree of central concentration and spatial structure of the 60 micron emission of the best-resolved galaxies is proposed. The 60 micron and blue-light isophotal diameters of the largest galaxies are compared.

Rice, W.↗

NASA NTRS2000

Detection of groundwater conduits in limestones with gravity surveys: data from the area of the Chicxulub Impact crater, Yucatan Peninsula, Mexico

Small negative gravity anomalies are found in gravity data from along the northwestern shoreline of the Yucatan Peninsula. These anomalies are shown to be due to elongate, shallow anomalous porosity zones in the Tertiary carbonates. These zones are caused primarily by groundwater solution and are presently active conduits for groundwater flow. The association of these small gravity anomalies with known topographic and structural features of the area, which partially overlies the Chicxulub Impact crater, indicates their development was influenced by structures, faults and/or fractures, within the Tertiary and pre-Tertiary carbonates.

Non-NASA Center↗