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DOE OSTI2025

Deciphering electrocatalysts with multimodal operando approaches

Here, the electrocatalytic processes of a copper catalyst during nitrate electroreduction are unveiled by correlated operando microscopy and spectroscopy. Catalysts are vital to the modern chemical industry, yet their development has largely relied on trial-and-error approaches. Optimizing catalysts requires a fundamental understanding of their structure–chemical property behaviour under operational conditions. However, operando characterization remains challenging, especially for reactions occurring in the complex and dynamic liquid environments of electrochemical systems. Over the past decade, the rapid development of in situ and operando environmental transmission electron microscopy (ETEM) and microelectromechanical system (MEMS)-based closed-cell holders, enabling environmental studies within the vacuum environment of transmission electron microscopy (TEM), has substantively advanced understanding of heterogeneous catalysis, notably for gas-phase reactions. In situ ETEM enables the direct observation of the catalyst evolution in terms of structure, morphology and chemical state at the nano-to-atomic scale, providing insights into their correlation with catalytic performance.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Structure of the Receptor Binding Domain of EnvP(b)1, an Endogenous Retroviral Envelope Protein Expressed in Human Tissues

EnvP(b)1 is an endogenous retroviral envelope gene found in human and other primate genomes. We report EnvP(b)1 sequences in primate genomes consistent with an integration event between 40 and 71 million years ago. Using a highly specific polyclonal antiserum raised against the putative receptor binding domain (RBD) of human EnvP(b)1, we detected expression in human placenta, ovaries, and thymus. We found that EnvP(b)1 is proteolytically processed, and using cell-cell fusion assays in multiple primate cell lines, we demonstrated that extant EnvP(b)1 proteins from a variety of primate genomes are fusogenic. This work supports the idea that EnvP(b)1 is under purifying selection and its fusogenic activity has been maintained for over 40 million years. We determined the structure of the RBD of human EnvP(b)1, which defines structural similarities with extant leukemia viruses, despite little sequence conservation. This structure highlights a common scaffold from which novel receptor binding specificities likely evolved. The evolutionary plasticity of this domain may underlie the diversity of related Envs in circulating viruses.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Evolution of the Heliotail Lobes over a Solar Cycle as Measured by IBEX

Energetic neutral atom (ENA) measurements by IBEX reveal that the heliotail comprises an energy-dependent multilobe structure. We examine the heliotail evolution over 11 yr of IBEX observations covering a full solar cycle (SC). We find the following: (1) The heliotail structure persists over the entire SC, comprising three ENA-enhanced and two ENA-suppressed lobes. (2) Lobe sizes and locations are generally stable but exhibit variations in ENA fluxes driven by the SC. (3) Lobe centers follow a cyclic behavior over multiple SC phases, indicating direct signatures of slow and fast solar wind (SW) interactions in the inner heliosheath (IHS). (4) The tilted plane passing through the port–starboard lobes' centers oscillates in latitude but maintains its tilt from the ecliptic plane, likely a consequence of the interstellar magnetic field draping around the heliosphere. (5) The transition of the central heliotail from a single lobe at ~1.1 keV to two lobes above ~2 keV is SC-dependent and directly reflects the IHS plasma properties, i.e., when ENA fluxes from fast SW from the polar coronal holes change over time. (6) The central lobe exhibits a substructure that is enhanced and offset from the downwind direction, possibly indicating an asymmetric ENA emission or an asymmetry in the parent plasma distribution. These results reveal the general stability of the heliotail structure over time and distinct variations in individual lobes' properties in relation to the SC phases. Furthermore, results show the effects of multiple SC phases in the tail, reflecting different ENA travel times and source histories.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Evolution of global and local deformation in additively manufactured octet truss lattice structures

Additively manufactured lattice truss structures, often referred to as architected cellular materials, present significant advantages over conventional structures due to their unique characteristics such as high strength-to-weight ratios and surface area-to-volume ratios. These geometrically complex structures, however, come with concomitant challenges for qualification and inspection. In this study, compression testing interrupted with micro-computed tomography inspection was conducted to monitor the evolution of global and local deformation throughout the loading process of 304L stainless steel octet truss lattice structures. Both two- and three-dimensional image analysis techniques were leveraged to characterize geometric heterogeneities resulting from the laser powder bed fusion manufacturing process as well as track the structure throughout deformation. Variations from model-predicted behavior resulting from these heterogeneities are considered relative to the predicted and actual responses of the structures during compression to better understand, model, and predict the octet truss lattice structure compression response.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Three-dimensional photoluminescence imaging of threading dislocations in GaN by sub-band optical excitation

GaN is rapidly gaining attention for implementation in power electronics but is still impacted by its high density of threading dislocations (TDs), which have been shown to facilitate current leakage through devices limiting their performance and reliability. Here, we discuss a novel implementation of photoluminescence (PL) imaging to study TDs in regions within vertically structured p-i-n GaN (PIN) diodes consisting of metalorganic chemical vapor deposition (MOCVD) epitaxial layers grown on ammonothermal GaN (am-GaN) substrates. PL imaging with a sub-bandgap excitation energy (3.1 eV) reveals TDs with excellent clarity in three dimensions within the am-GaN substrate. Galvanometric-driven PL imaging allows the microstructure of hundreds of devices to be characterized in a single session, enhancing the screening process through the addition of device specific TD location tracking and density mapping. The visibility, structural characteristics, luminescent nature and evolution of TDs through the GaN growth process are described, potentially providing the ability to define TD structures associated with leakage current.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Unraveling nonperturbative QCD with transverse momentum hadronic structures

The main purpose of this thesis is to investigate the theoretical foundations of the factorization theorems that involve transverse quark and gluon momentum distributions, and to better understand the interface between foundational questions and phenomenological applications. Many of these applications involve using transverse parton momentum dependent (TMD) correlation functions as tools for probing the complex nonperturbative structures of the hadrons. We first introduce the concepts of collinear and TMD factorization in a toy-model theory and, by leveraging the comparative simplicity of such a model, we test the range of validity and limitations of the factorization approach. At the same time, we introduce the conventional approaches that are adopted for the phenomenological extractions of the TMD distributions, and catalog the advantages and disadvantages. Following the general theoretical framework of factorization, we then develop a different approach to TMD phenomenology that is able to systematically integrate the perturbative and non perturbative information in parametrizations of TMD distributions, while being completely consistent with their operator definitions and the predictions of QCD, including their nontrivial evolution. The name Hadron Structure Oriented approach, or HSO, is coined in order to emphasize the central role of the nonperturbative nature of QCD and its relation to the partonic structure of hadrons. Finally, we provide a first phenomenological implementation of the HSO approach by extracting TMD distributions relying on low-to-moderate energy Drell-Yan data. The quality and robustness of the results are then compared against higher energy processes like high-Q2 Z0 boson production. Our analysis demonstrates the feasibility of this novel approach and points the way toward the improvements it can achieve in future applications.

Rainaldi, Tommaso [Old Dominion Univ., Norfolk, VA↗

DOE OSTI2025

Probing Gluon Fluctuations in Nuclei with the First Energy-Dependent Measurement of Incoherent 𝐽/𝜓 Photoproduction in Ultraperipheral PbPb Collisions

Incoherent 𝐽/𝜓 photoproduction in heavy ion ultraperipheral collisions (UPCs) provides a sensitive probe of localized, fluctuating gluonic structures within heavy nuclei. This Letter reports the first measurement of the photon-nucleon center-of-mass energy (𝑊 𝛾⁢N ) dependence of this process in PbPb UPCs at a nucleon-nucleon center-of-mass energy of 5.02 TeV, using 1.52 nb −1 of data recorded by the CMS experiment. The measurement covers a wide 𝑊 𝛾⁢N range of ≈40–400 GeV, probing gluons carrying a fraction 𝑥 of nucleon momentum down to an unexplored regime of 6.5 ×10 −5 . Compared to baseline predictions neglecting nuclear effects, the measured cross sections exhibit significantly greater suppression at lower 𝑥. Additionally, the ratio of incoherent to coherent photoproduction is found to be constant across the probed 𝑊 𝛾⁢N and 𝑥 range, disfavoring the establishment of the black disk limit. This Letter provides critical insights into the 𝑥-dependent evolution of fluctuating gluonic structures within nuclei and calls for further advancements in theoretical models incorporating nuclear shadowing and gluon saturation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2012

Is Water a Universal Solvent for Life?

There are strong reasons to believe that the laws, principles and constraints of physics and chemistry are universal. It is much less clear how this universality translates into our understanding of the origins of life. Conventionally, discussions of this topic focus on chemistry that must be sufficiently rich to seed life. Although this is clearly a prerequisite for the emergence of living systems, I propose to focus instead on self-organization of matter into functional structures capable of reproduction, evolution and responding to environmental changes. In biology, most essential functions are largely mediated by noncovalent interactions (interactions that do not involve making or breaking chemical bonds). Forming chemical bonds is only a small part of what living systems do. There are specific implications of this point of view for universality. I will concentrate on one of these implications. Strength of non-covalent interactions must be properly tuned. If they were too weak, the system would exhibit undesired, uncontrolled response to natural fluctuations of physical and chemical parameters. If they were too strong kinetics of biological processes would be slow and energetics costly. This balance, however, is not a natural property of complex chemical systems. Instead, it has to be achieved with the aid of an appropriate solvent for life. In particular, potential solvents for life must be characterized by a high dielectric constant to ensure solubility of polar species and sufficient flexibility of biological structures stabilized by electrostatic interactions. Among these solvents, water exhibits a remarkable trait that it also promotes solvophobic (hydrophobic) interactions between non-polar species, typically manifested by a tendency of these species to aggregate and minimize their contacts with the aqueous solvent. Hydrophobic interactions are responsible, at least in part, for many self-organization phenomena in biological systems, such as the formation of cellular boundary structures or protein folding. Strengths of electrostatic and hydrophobic interactions are similar and can be balanced over a wide range of temperatures, which considerably increases the repertoire of interactions that can be used to modulate biological functions. Some properties of water, e.g. its chemical activity against polymerization reactions, are considered as unfavorable to life. In actuality, this might be a favorable trait because life requires a balance between constructive and destructive processes. For example, molecules synthesized in response to specific conditions must be degraded once these conditions change. Otherwise regulation of biological processes would be virtually impossible. Water might not be the only liquid with favorable properties for supporting life. It has been proposed that formamide, which might be present elsewhere in the universe in sufficient quantities to warrant interest, could be a potential alternative to water for the origin of life. However, this will remain highly hypothetical until it is demonstrated in further studies on its physical, chemical and biological properties it is capable of mediating self-organization of matter and providing proper balance between different types of non-covalent interactions.

Pohorill, Andrew↗

NASA NTRS1996

Approximate scaling properties of RNA free energy landscapes

RNA free energy landscapes are analysed by means of "time-series" that are obtained from random walks restricted to excursion sets. The power spectra, the scaling of the jump size distribution, and the scaling of the curve length measured with different yard stick lengths are used to describe the structure of these "time series". Although they are stationary by construction, we find that their local behavior is consistent with both AR(1) and self-affine processes. Random walks confined to excursion sets (i.e., with the restriction that the fitness value exceeds a certain threshold at each step) exhibit essentially the same statistics as free random walks. We find that an AR(1) time series is in general approximately self-affine on timescales up to approximately the correlation length. We present an empirical relation between the correlation parameter rho of the AR(1) model and the exponents characterizing self-affinity.

Signal Processing, Computer-Assisted↗

NASA NTRS2005

Planetary Geophysics and Tectonics

The broad objective of this work is to improve understanding of the internal structures and thermal and stress histories of the solid planets by combining results from analytical and computational modeling, and geophysical data analysis of gravity, topography and tectonic surface structures. During the past year we performed two quite independent studies in the attempt to explain the Mariner 10 magnetic observations of Mercury. In the first we revisited the possibility of crustal remanence by studying the conditions under which one could break symmetry inherent in Runcorn's model of a uniformly magnetized shell to produce a remanent signal with a dipolar form. In the second we applied a thin shell dynamo model to evaluate the range of intensity/structure for which such a planetary configuration can produce a dipole field consistent with Mariner 10 results. In the next full proposal cycle we will: (1) develop numerical and analytical and models of thin shell dynamos to address the possible nature of Mercury s present-day magnetic field and the demise of Mars magnetic field; (2) study the effect of degree-1 mantle convection on a core dynamo as relevant to the early magnetic field of Mars; (3) develop models of how the deep mantles of terrestrial planets are perturbed by large impacts and address the consequences for mantle evolution; (4) study the structure, compensation, state of stress, and viscous relaxation of lunar basins, and address implications for the Moon s state of stress and thermal history by modeling and gravity/topography analysis; and (5) use a three-dimensional viscous relaxation model for a planet with generalized vertical viscosity distribution to study the degree-two components of the Moon's topography and gravity fields to constrain the primordial stress state and spatial heterogeneity of the crust and mantle.

Zuber, Maria↗

DOE OSTI2024

Collaborative Research: Vlasov–Maxwell Simulations to resolve electron heating and dissipation, in quasiperpendicular shocks (Final Technical Report)

The project is to study electron heating at quasi-perpendicular shocks. We have analyzed measurements from the Magnetosphere Multiscale (MMS) spacecraft and particle-in-cell simulations to address the question. One key discovery is that waves and are excited in the shock transition region, which further develop into complicated structures and thin current layers, which contribute to accelerate and heat electrons. We further investigated the excitation and evolution of these waves and structures, and their association with ion and electron dynamics. In addition, the analysis technique of Vlasov equation terms is further applied to study electron dynamics at the dayside magnetopause, to understand the effect of density, velocity and temperature variations on electron distributions and kinetics.

58 GEOSCIENCES↗

DOE OSTI2023

Access and Capture of Layered Double Perovskite Polytypic Phase through High-Pressure Engineering

Engineering halide perovskites through external pressure is as an effective means to tune the crystal structure, thus optoelectronic properties of the material. In this work, we studied the structural and optical property evolutions of Cs 4 M II Bi 2 Cl 12 (M II : Cd, Cd 0.8 Mn 0.2 , Mn) layered double perovskite (LDP) crystalline powders under high pressure. A novel polytypic phase transition was observed featuring lateral interlayer sliding of the Bi–M II –Bi trilayer units, resulting in a new LDP-12R phase. Importantly, this high-pressure induced LDP-12R crystal phase can be preserved after complete decompression and captured at ambient conditions. Moreover, the LDP samples showed a pressure-dependent photoluminescence property. Finally, our findings exemplified a new perovskite polytype that can be accessed and captured through high-pressure processing, advocating the uniqueness of LDP materials with soft and transformable crystal lattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Mechanistic insights into the colloidal assembly of mesoporous silica using in-operando cross-scale X-ray scattering and spectroscopic measurements

Advancing a mechanistic understanding of the colloidal to solid-phase transformations of silica allows us to tune these meso-scale structures. In this study, we probe the structural transformations associated with the formation of mesoporous silica particles, SBA-15 using in-operando Small Angle X-ray Scattering (SAXS) and Grazing Incidence-Small Angle X-ray Scattering (GI-SAXS). The chemical transformations associated with the hydrolysis and condensation of silica particles is investigated using Attenuated Total Reflection – Fourier Transform Infrared Spectroscopy (ATR-FTIR) measurements. Fast polymerization of Si-O-Si species to form mesoporous silica is noted when SBA-15 is synthesized in the presence of nitrate salts, due to the “salting-in” effect or enhanced solubility of polymers. However, aging the silica particles resulted in plate-like morphologies in the absence of the nitrate salt and spherical morphologies in the presence of nitrate salt. Early onset of nucleation of silica particles in the presence of nitrate salts was captured using GI-SAXS measurements. These studies show that the rational basis for developing new synthesis routes for accelerated kinetics or specific meso-scale structures can be informed by detailed characterization of the evolution in chemistry and meso-scale structure of these materials.

36 MATERIALS SCIENCE↗

NASA NTRS1983

Development of deployable structures for large space platforms. Volume 2: Design development

Design evolution, test article design, test article mass properties, and structural analysis of deployable platform systems are discussed. Orbit transfer vehicle (OTV) hangar development, OTV hangar concept selection, and manned module development are discussed. Deployable platform systems requirements, material data base, technology development needs, concept selection and deployable volume enclosures are also discussed.

Greenberg, H. S.↗

NASA NTRS1999

An X-Ray Study of the Evolution of the CTB1 Supernova Remnant

The subject grant supported an X-ray study of the evolution of CTB1, a supernova remnant with a centrally brightened morphology in X-rays and a curious optical structure suggesting the possibility of evolution in a stellar wind cavity. The primary questions to be answered in the study were: 1) is the X-ray emission thermal, and thus associated with hot gas in the remnant interior, or nonthermal, presumably driven by an unseen pulsar; 2) if the emission is thermal, is the ionization timescale of the hot gas consistent with a dynamically young SNR, such as might be expected for a cavity explosion, or is it consistent with dynamically older remnant whose centrally enhanced X-ray profile is the result of thermal conduction with a radiative shell, or perhaps evaporation of cool clouds being slowly heated in the SNR interior?

Slane, P.↗

NASA NTRS2012

Progressive Damage Analysis of Bonded Composite Joints

The present work is related to the development and application of progressive damage modeling techniques to bonded joint technology. The joint designs studied in this work include a conventional composite splice joint and a NASA-patented durable redundant joint. Both designs involve honeycomb sandwich structures with carbon/epoxy facesheets joined using adhesively bonded doublers.Progressive damage modeling allows for the prediction of the initiation and evolution of damage within a structure. For structures that include multiple material systems, such as the joint designs under consideration, the number of potential failure mechanisms that must be accounted for drastically increases the complexity of the analyses. Potential failure mechanisms include fiber fracture, intraply matrix cracking, delamination, core crushing, adhesive failure, and their interactions. The bonded joints were modeled using highly parametric, explicitly solved finite element models, with damage modeling implemented via custom user-written subroutines. Each ply was discretely meshed using three-dimensional solid elements. Layers of cohesive elements were included between each ply to account for the possibility of delaminations and were used to model the adhesive layers forming the joint. Good correlation with experimental results was achieved both in terms of load-displacement history and the predicted failure mechanism(s).

Leone, Frank A., Jr.↗

DOE OSTI2024

GrainGNN: A dynamic graph neural network for predicting 3D grain microstructure

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Here, currently such ensemble simulations are prohibitively expensive and surrogates are necessary.In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron.We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80%–90% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150×–2000× for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Coronal Structures in Cool Stars: XMM-NEWTON Hybrid Stars and Coronal Evolution

This program addresses the evolution of stellar coronas by comparing a solar-like corona in the supergiant Beta Dra (G2 Ib-IIa) to the corona in the allegedly more evolved state of a hybrid star, alpha TrA (K2 II-III). Because the hybrid star has a massive wind, it appears likely that the corona will be cooler and less dense as the magnetic loop structures are no longer closed. By analogy with solar coronal holes, when the topology of the magnetic field is configured with open magnetic structures, both the coronal temperature and density are lower than in atmospheres dominated by closed loops. The hybrid stars assume a pivotal role in the definition of coronal evolution, atmospheric heating processes and mechanisms to drive winds of cool stars. We are attempting to determine if this model of coronal evolution is correct by using XMM-NEWTON RGS spectra for the 2 targets we were allocated through the Guest Observer program.

Dupree, Andrea K.↗