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DOE OSTI2025

Ligand-Functionalized Polymer Membranes for Selective Ion Separations

Selective ion separations are central to technologies spanning water purification, resource recovery, and clean energy. Conventional polymer membranes, which rely on steric hindrance or Donnan exclusion, struggle to discriminate between chemically similar ions in high-ionic-strength environments. Ligand-functionalized membranes offer a transformative strategy by embedding molecular recognition directly into polymer matrices, enabling selective complexation and transport. Here, this Viewpoint highlights the structure–function relationships underlying ligand-mediated ion separation, emphasizing the interplay of dehydration penalties, ligand coordination, and nanoscale confinement. We discuss design principles, denticity, donor identity, rigidity, and spatial organization, alongside the permeability–selectivity trade-off, multicomponent effects, and stability challenges. Finally, we outline emerging strategies, from bioinspired ligands to computationally guided design, that chart a path toward next-generation membranes for precise and energy-efficient ion separations.

ions↗

DOE OSTI2026

The Factors Governing Metal Dependence of an Emergent Superfamily of Bimetallic Oxygenases

Metalloenzyme superfamilies are typically defined by their protein scaffolds and active sites. Owing to the high tunability of protein structures, members of a single superfamily can catalyze diverse reactions with the same metallocofactor. Some superfamilies, such as amidohydrolase-related dinuclear oxygenases (AROs), display further versatility by utilizing multiple metallocofactors. We have shown that certain AROs catalyze monooxygenation reactions with diiron, dimanganese, and/or mixed manganese−iron cofactors, but the molecular factors governing the selection of a particular cofactor remain unknown, and the extent of this superfamily in biology is unclear. Here, we report bioinformatic analyses that expand the ARO superfamily to approximately 17,000 unique UniProt sequences, far exceeding the number of previously characterized enzymes. Through the integration of structural, spectroscopic, and thermodynamic analyses of representative proteins with a bioinformatic pipeline that identifies key secondary- and tertiary-sphere residues, we can predict in silico the metal preference for the majority of reported ARO sequences. These annotations were validated via the characterization of multiple new AROs, including ones implicated in key oxidative steps of natural product biosyntheses. This study establishes the key structure−function relationships governing metal preferences in AROs and highlights their vastly underappreciated role in myriad biological processes.

Liu, Chang [University of California, Berkeley, CA↗

DOE OSTI2026

An Atom-Precise Approach to Damp First-Order Phase Transitions and Its Implications for Neuromorphic Signal Processing

Neuromorphic computing inspired by mammalian intelligence aims to emulate the nonlinear dynamics of biological neurons and synapses to achieve fast, low-energy, and highly efficient information processing. Brain-inspired computing relies on the design and discovery of materials exhibiting nonlinear current–voltage profiles, frequently underpinned by electronic state transitions, to achieve spiking neurons and dynamically tunable synapses. A signature challenge in the design of artificial neurons is controlling the steepness of first-order transitions in active elements, as abrupt transitions are at risk of driving unstable voltage and temperature oscillations, which result in catastrophic device failure. A critical knowledge gap is the lack of structure–function correlations mapping the composition and atomistic structure of crystalline solids to nonlinear dynamical response characteristics. Here, we address the key question of how modification of atomistic structure correlates with alteration of neuron-like functionality. Constructing oscillator circuits from millimeter-scale single crystals enables high-resolution atomic structure solutions, which we use to demonstrate that the selective positioning of Pb cations modifies charge ordering along a one-dimensional CuxV2O5 framework even at low insertion stoichiometries, thereby providing an atom-precise design parameter for damping first-order transitions. We use temperature-variant X-ray diffraction and X-ray spectroscopy to elucidate the suppression of Cu-ion shuttling based on the precise positioning of Pb ions in seven-coordinated tunnel interstitial sites as the mechanistic basis for transition broadening, thus bridging a critical gap between statistical mechanics and quantum chemical descriptions of phase transitions. Such mechanistic understanding thus paves the way to site-selective modification strategies for modulating the sharpness of first-order transitions, with an exemplary demonstration here in tuning neuronal signal processing.

Crystal structure↗

DOE OSTI2025

Elucidating lipid nanoparticle properties and structure through biophysical analyses

Designing lipid nanoparticle (LNP) delivery systems with specific targeting, potency and minimal side effects is crucial for their clinical use. However, traditional characterization methods, such as dynamic light scattering, cannot accurately quantify physicochemical properties of LNPs and how these are influenced by the lipid composition and mixing method. Here, we structurally characterize polydisperse LNP formulations by applying emerging solution-based biophysical methods that have higher resolution and provide biophysical data beyond size and polydispersity. These techniques include sedimentation velocity analytical ultracentrifugation, field-flow fractionation followed by multiangle light scattering and size-exclusion chromatography in line with synchrotron small-angle X-ray scattering. Here, we show that LNPs have intrinsic polydispersity in size, RNA loading and shape, which depend on both the formulation technique and the lipid composition. Lastly, we predict LNP transfection in vitro and in vivo by examining the relationship between mRNA translation and physicochemical characteristics. Solution-based biophysical methods will be essential for determining LNP structure–function relationships, facilitating the creation of new design rules for LNPs.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Mapping the Perseus galaxy cluster with XRISM: Gas kinematic features and their implications for turbulence

We present extended gas kinematic maps of the Perseus cluster based on a combination of five new XRISM/Resolve pointings observed in 2025 with four performance verification datasets from 2024, totaling a net exposure of 745 ks. To date, Perseus remains the only cluster that has been extensively mapped out to ≃0.7 r 2500 by XRISM/Resolve, while simultaneously offering sufficient spatial resolution to resolve gaseous substructures driven by mergers and active galactic nucleus (AGN) feedback. Our observations cover multiple radial directions and a broad range of dynamical scales, enabling us to characterize the kinematic properties of the intracluster medium up to a scale of ∼500 kpc. In the measurements, we detected high-velocity dispersions (≃300km s −1 ) in the eastern region of the cluster that are spatially coincident with the extended X-ray surface brightness excess and correspond to a nonthermal pressure fraction of ≃7 − 13%. The velocity field outside the AGN-dominant region can be effectively described by a single, large-scale kinematic driver based on the velocity structure function, which statistically favors an energy injection scale of at least a few hundred kpc. The estimated turbulent dissipation energy is comparable to the gravitational potential energy released by a recent merger, implying a significant role of turbulent cascade in the merger energy conversion. In the bulk velocity field, we observed a dipole-like pattern along the east-west direction with an amplitude of ≃ ± 200 − 300 km s −1 , indicating rotational motions induced by the recent merger event. This feature constrains the viewing direction to ≃30° −50° relative to the normal of the merger plane. Our hydrodynamic simulations suggest that Perseus has experienced at least two energetic mergers since redshift z ∼ 1, the most recent of which is associated with the radio galaxy IC310, in agreement with recent SRG/eROSITA findings. This study showcases exciting scientific opportunities for future missions with high-resolution spectroscopic capabilities (e.g., HUBS, LEM, and NewAthena).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Cryogenic electron tomography by the numbers: Charting underexplored lineages in structural cell biology

Imaging cells and their interactions across the whole biosphere with molecular-scale resolution is key for understanding structure–function relations. Cryogenic electron tomography (cryo-ET) is a powerful method for obtaining this critical information. However, cryo-ET studies are challenging and often limited to a small number of cell types per study. Here, we collate cryo-ET data from hundreds of cells and tissues across the biosphere to i) identify emerging methodological trends, ii) pinpoint strategies to reduce imaging time and costs, iii) quantitatively compare methods for cell freezing and sectioning, and iv) census cryo-ET species coverage across all domains of life. Comparing the fraction of cellular material within a single lamella across all domains of life reveals an order of magnitude difference between eukaryotes (1%) compared to bacteria (9%) and archaea (14%). We calculate the fraction of cellular material which can be imaged using distinct sectioning methods on multicellular communities and tissues—identifying serial lift-out as a powerful approach for obtaining more complete cellular depictions. Finally, we show that the biodiversity of current cryo-ET studies is 2 to 3 orders of magnitude lower than in sequence libraries and 4 to 5 lower than the total predicted on Earth. Our analyses reveal major evolutionary lineages which remain critically understudied and highlight where future cryo-ET research would be most impactful.

HPF↗

DOE OSTI2026

Short and medium range structure in elastic deformation of metallic and covalent glasses

Here, we present a concise methodology to analyze structural response to the applied stress in amorphous solids, including metallic glasses (MG), glassy selenium, silica and polycarbonate, using high energy x-ray diffraction and atomic pair distribution function (PDF) analysis. To assess the structural anisotropy induced by applied axial stress, diffraction data were expanded into spherical harmonics. Using Bessel transformation, components of the structure function were converted into isotropic and anisotropic PDFs. The PDFs were compared to the expected model behavior for ideal elastic deformation to separate homogeneous affine strain from local non-affine strains. In metallic glass the range of non-affine deformation is limited to the nearest neighbor shell, suggesting local strain relaxation under stress that occurs even in the elastic regime. Beyond the second atomic shell strain is uniform. However, in glassy silica, polycarbonate and selenium strong local bonding inhibits local displacements and strain in short range order is accommodated by rotation of local units. Interestingly, beyond a molecular unit, deformation in covalent systems is similar to MG, and response of the medium range order scales with the macroscopic stress.

glassy structure↗

DOE OSTI2025

Multidimensional measurements of beam single-spin asymmetries in semi-inclusive deep-inelastic charged-kaon electroproduction off protons in the valence region

Measurements of beam single-spin asymmetries in semi-inclusive deep-inelastic electron scattering (SIDIS) with positively charged kaons off protons have been performed with 10.6 and 10.2 GeV incident electron beams using the CLAS12 spectrometer at Jefferson Lab. We report an analysis of the electroproduction of positively charged kaons over a large kinematic range of fractional energy, Bjorken 𝑥, transverse momentum, and photon virtualities 𝑄 2 ranging from 1 GeV 2 up to 6 GeV 2 . This is the first published multidimensionally binned CLAS12 measurement of a kaon SIDIS single-spin asymmetry in the valence quark regime. The data provide constraints on the structure function ratio $𝐹^{sin \space𝜙}_{𝐿⁢𝑈}$⁡/$𝐹_{𝑈⁢𝑈}$, where $𝐹^{sin \space𝜙}_{𝐿⁢𝑈}$ is a quantity with a leading twist of twist-3 that can reveal novel aspects of the quark-gluon correlations within the nucleon. The impact of the data on understanding the underlying reaction mechanisms and their kinematic variation is explored using theoretical models for the different contributing twist-3 parton-distribution functions (PDFs) and fragmentation functions (FFs).

form factors↗

DOE OSTI2026

Small-𝑥 Factorization in the Target Fragmentation Region

We consider the differential cross-section for single-inclusive jet production with transverse momentum 𝑃 ⊥ in deep inelastic scattering at small Bjorken 𝑥 Bj , mediated by a virtual photon with virtuality 𝑄 2 . Unlike most studies at small 𝑥, which focus on particle production in the current fragmentation region, we investigate the kinematic regime where the jet is produced in the target fragmentation hemisphere of the Breit frame, and with 𝑃 ⊥ ≪ 𝑄. For a longitudinally polarized photon, we demonstrate that this cross section is not power suppressed in 𝑃 ⊥ /𝑄 and we derive a factorized expression in terms of extended quark and gluon jet fracture functions. Our formula, valid at next-to-leading order in 𝛼 𝑠 at small 𝑥, is akin to the Altarelli-Martinelli identity for the longitudinal DIS structure function. Numerical estimates show that the extended quark jet fracture function is the most sensitive to saturation effects in large nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Constraining neutrino-nucleon form factors with charged-current scattering at the Electron-Ion Collider

Next-generation neutrino oscillation experiments such as the Deep Underground Neutrino Experiment require percent-level knowledge of neutrino-nucleon interaction cross sections. The nucleon axial form factor 𝐹 𝐴 ⁡(𝑄 2 ), parametrized by the axial mass 𝑀 𝐴 , is the dominant source of uncertainty in the quasielastic channel, and the parity-violating structure function 𝑥⁢𝐹 3 is poorly constrained on free nucleons. We propose using charged-current (CC) electron-proton scattering at the Electron-Ion Collider (EIC) to address both problems simultaneously. The measurement exploits three key features of the EIC: (1) helicity-selective electron bunches provide in situ electromagnetic background rejection; (2) a longitudinally polarized proton target enables extraction of 𝐹 𝐴 ⁡(𝑄 2 ) through the target-spin asymmetry 𝐴 𝑈⁢𝐿 ; and (3) the 𝑦-distribution leverage in CC deep inelastic scattering (DIS) separates 𝐹 2 and 𝑥⁢𝐹 3 on a free proton, without nuclear corrections. Using a Fisher information analysis at $\sqrt{𝑠}$ =141 GeV with 500 fb −1 of integrated luminosity, we project the Cramér-Rao statistical floor of 𝛿⁢𝑀 𝐴 ≈0.03 GeV (3%). Incorporating first-order realistic detector effects, such as zero-degree calorimeter acceptance, 𝑄 2 smearing (5%), and background noise from helicity subtraction, the projected sensitivity is severely background-limited due to the small signal-to-background ratio (𝑆/𝐵 ≈ 3 ×10 −4 ) in the elastic channel. Achieving competitive sensitivity (𝛿⁢𝑀 𝐴 ≈ 0.14 GeV) would require ∼10 −7 background suppression, 3 orders of magnitude beyond current projections. The CC DIS 𝑦 distribution provides subpercent extraction of 𝑥⁢𝐹$^{𝑊^{−}}_{3}$ over 0.05 < 𝑥 < 0.5, representing the most robust electroweak measurement in the near term.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Isospin dependence of the nuclear EMC effect from a global QCD analysis

We perform a new global QCD analysis of unpolarized parton distribution functions (PDFs) in the nucleon from proton, deuteron, and A = 3 data, including recent measurements of He 3 / D and H 3 / D cross section ratios from the MARATHON experiment at Jefferson Lab. Simultaneously inferring the PDFs and nucleon off-shell corrections allows both to be determined consistently, without theoretical assumptions about the isospin dependence of nuclear effects. The analysis provides strong evidence for the need of nucleon off-shell corrections to describe the A = 3 data, with large isoscalar and a suggestion of nonzero isovector contributions in A ≤ 3 nuclei. We find that the extracted EMC ratios of nuclear to nucleon structure functions for A = 2 and 3 differ from those naively extrapolated from heavy nuclei down to low A .

Cocuzza, C. [William & Mary] (ORCID:00000003492292↗

DOE OSTI2025

Experimental scheme for polarizing boron nuclei

Unraveling the internal structure of hadrons and nuclei in terms of the quarks and gluons of quantum chromodynamics is a central focus of current nuclear physics research. Directly observing gluonic states in the nucleus would be groundbreaking and is an objective of the future Electron-Ion Collider (EIC). Over 30 years ago, Jaffe and Manohar [R. L. Jaffe and A. Manohar, Phys. Lett. B 223 , 218 (1989)] identified a new double-helicity flip structure function, directly sensitive to exotic gluons. They pointed out that this could be measured in inclusive high-energy electron scattering from a transversely polarized nuclear target with spin 𝐼 ≥ 1. Here, in this work, we identify the spin-3 nucleus boron-10 as a particularly interesting system to search for exotic gluons. Leveraging technical advances in atomic physics over the past decade, we outline an experimental scheme to directly optically pump a beam of stable boron atoms to polarize the nuclear spin. Technical challenges to realize a spin-polarized beam of boron-10 in the EIC are discussed. The proposed scheme will also polarize the 11 B nucleus, which could significantly enhance the proton-boron fusion cross section.

atomic spectra↗

DOE OSTI2025

Proximal remote sensing: an essential tool for bridging the gap between high‐resolution ecosystem monitoring and global ecology

Summary A new proliferation of optical instruments that can be attached to towers over or within ecosystems, or ‘proximal’ remote sensing, enables a comprehensive characterization of terrestrial ecosystem structure, function, and fluxes of energy, water, and carbon. Proximal remote sensing can bridge the gap between individual plants, site‐level eddy‐covariance fluxes, and airborne and spaceborne remote sensing by providing continuous data at a high‐spatiotemporal resolution. Here, we review recent advances in proximal remote sensing for improving our mechanistic understanding of plant and ecosystem processes, model development, and validation of current and upcoming satellite missions. We provide current best practices for data availability and metadata for proximal remote sensing: spectral reflectance, solar‐induced fluorescence, thermal infrared radiation, microwave backscatter, and LiDAR. Our paper outlines the steps necessary for making these data streams more widespread, accessible, interoperable, and information‐rich, enabling us to address key ecological questions unanswerable from space‐based observations alone and, ultimately, to demonstrate the feasibility of these technologies to address critical questions in local and global ecology.

Plant Sciences↗

DOE OSTI2026

Uniting Theory and Experiment to Deliver Flexible MOFS for Superior Methane (NG) Storage

The objective of the project was to use previous insights developed through synthesis and quantitative modeling of rigid metal–organic frameworks (MOFs) in an established synergistic theoretical/experimental team to create, modify, and evaluate flexible MOFs (FlexMOFs) for natural gas (NG) storage and release at practically useful pressures and transform the NG storage economy. The goal was reduced pressure absorbed natural gas (ANG) FlexMOF storage at operating pressures less than 100 bar with physisorption exploiting the favorable thermodynamics and kinetics of flexible porous material opening in response to adsorption. Hydrogen behavior in this context was also considered. The specific aim of the project was to design and develop a standard computational modeling methodology for, first, detailed atomistic retrodiction of FlexMOF gating behavior and ultimately prediction of the effects of functionalization and/or substitution on structural transitioning. The project was also geared towards the establishment of the interaction of methane with the framework and binding sites using modeling and the FlexMOF will be both internally and external validated as a SMART metric. This has value to the scientific community both from the obvious standpoint of providing a better understanding of the promising test case systems (CdIF-13 and the MIL-53(Al) series of MOFs), but also in providing an avenue of obtaining insight into these FlexMOF systems in general, which is of particular interest given the tendency of structure-function correlation to lag behind synthesis methodology (making the latter a hit or miss proposition for applications). This gap remains significant for FlexMOF systems whose gate opening behaviors complicate computational examination. The computational methodologies are relatively inexpensive in terms of both money and computational resources enhancing the general viability of these methodologies. The ultimate gain to the public will be in the application of these techniques to design systems for natural gas storage and use to cut down on green-house emissions.

03 NATURAL GAS↗

DOE OSTI2025

Cross-species analysis of FcγRIIa/b (CD32a/b) polymorphisms at position 131: structural and functional insights into the mechanism of IgG- mediated phagocytosis in human and macaque

Introduction Antibodies play a critical role in immunity in part by mediating clearance of pathogens and infected cells by antibody-dependent cellular phagocytosis (ADCP) through engagement of Fc gamma receptors (FcγRs) on innate immune cells. Among these, FcγRIIa (CD32a) is a key activating receptor expressed on macrophages, dendritic cells, and other antigen-presenting cells. Its affinity for IgG and ability to mediate ADCP is influenced by allelic polymorphisms. In humans, a single amino acid polymorphism at position 131, where histidine (H) is substituted with arginine (R), leads to decreased IgG1 and IgG2 subclass binding affinity and, consequently, lower efficiency of phagocytic responses. Rhesus macaques ( Macaca mulatta ), which are widely used as nonhuman primate models, exhibit a similar polymorphism at position 131 of FcγRIIa, but with arginine replaced by proline (P). Here, we investigated structure-function relationships associated with the FcγRIIa polymorphism at position 131 in both species, specifically with respect to IgG1 and IgG2. Methods We determined the structures of complexes formed by each variant with IgG1 Fc and those formed by the higher affinity variant with IgG2 Fc for both species by x-ray crystallography and linked these structures to affinity and activity using SPR and an ADCP assay. We also determined the structure of human inhibitory FcγRIIb (CD32b) in complex with IgG1 Fc by x-ray crystallography. Results Through analysis of these structures, our studies reveal that FcγRIIa engagement is minimally influenced by Fc glycan composition, distinguishing it from FcγRIIIa whose affinity is strongly influenced by glycan-composition. Comparative structures of human and macaque FcγRIIa variants demonstrate species- and allele-specific differences in Fc binding, but our functional assays showed only minimal allele-specific effects in humans. In contrast, allele-specific effects in macaques were highly significant; the macaque P 131 variant showing uniformly reduced IgG affinity. Conclusion These insights highlight fundamental interspecies and allelic distinctions that are critical for interpreting FcγRIIa-mediated effector functions in macaque models and for optimizing translational antibody and vaccine design.

Tolbert, William D.↗

DOE OSTI2026

Tuning Methanol Transformation Pathways for Sustainable Steam Reforming: Na-Promotion Effects on Ag/m-ZrO 2 Catalysts

This work investigates the influence of sodium promotion on Ag/m-ZrO 2 catalysts for methanol steam reforming (MSR), focusing on activity, selectivity, surface chemistry, and mechanistic pathways. Temperature programmed reduction (TPR), XANES/EXAFS, CO 2 TPD, DRIFTS, and temperature programmed surface reaction methods were combined with fixed bed MSR testing to develop an integrated structure–function understanding of Na-modified Ag-ZrO 2 interfaces. Na addition systematically increases surface basicity, stabilizes strongly basic O 2− sites, and weakens the ν(CH) vibrational mode of surface formate, thereby facilitating C–H bond scission and accelerating decarboxylation to CO 2 . At moderate promoter levels (0.5–1.0 wt.% Na), the catalysts show significantly enhanced CO 2 selectivity and increased conversion relative to unpromoted Ag/m-ZrO 2 , while CH 4 formation remains negligible. Excessive Na (≥1.8 wt.%) leads to slower formate decomposition, greater carbonate stabilization, and suppressed conversion, revealing a narrow optimum around 1 wt.% Na. Short-term stability testing demonstrates steady conversion and product selectivity for both unpromoted and Na-promoted catalysts, with the latter maintaining markedly higher CO 2 selectivity. Although Pt/YSZ retains far superior intrinsic activity at ~10× higher space velocity, Ag offers a cost-advantaged alternative where lower cost metals are desirable. Collectively, these findings show that Na promotion enables tunable MSR selectivity on Ag/m-ZrO 2 by directing formate decomposition toward the CO 2 -forming pathway.

CO2 selectivity↗

DOE OSTI2026

The Maximal Entanglement Limit in Statistical and High-energy Physics

These lectures advocate the idea that quantum entanglement provides a unifying foundation for both statistical physics and high-energy interactions. I argue that, at sufficiently long times or high energies, most quantum systems approach a Maximal Entanglement Limit (MEL) in which phases of quantum states become unobservable, reduced density matrices acquire a thermal form, and probabilistic descriptions emerge without invoking ergodicity or classical randomness. Within this framework, the emergence of probabilistic parton model, thermalization in the break-up of confining strings and in high-energy collisions, and the universal small-x behavior of structure functions arise as direct consequences of entanglement and geometry of high-dimensional Hilbert space.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Nucleon structure studies: DVCS on polarised protons with the CLAS12 experiment, and development of Micromegas detectors for EIC

The quark and gluon structure of nucleons is crucial for understanding the origin of their mass and spin. This information is encoded in structure function such as Generalised Parton Distributions (GPDs), which provide a three-dimensional picture of the nucleon in terms of its constituents. Deeply Virtual Compton Scattering (DVCS) offers the most direct access to GPDs, but their extraction requires high-precision measurements of multiple observables over a wide kinematic range. In 2022 and 2023 the CLAS12 experiment at Jefferson Lab (JLab) collected data from polarised electron scattering on a longitudinally polarised proton target, enabling the first measurement of polarised DVCS asymmetries at JLab 12GeV kinematics. This thesis will present preliminary measurement of the beam, target and double spin DVCS asymmetries from the CLAS12 polarised proton target data. Nucleon structure studies will also constitute a major part of the physics program at the future Electron Ion Collider (EIC). The development of the first detector at the EIC is ongoing and it requires light Micro-Pattern Gaseous Detectors (MPGDs) for its tracking system. This thesis further reports initial tests of Micromegas MPGDs with a two-dimensional readout developed for EIC.

Polcher, Samy [Univ. Paris-Saclay, Gif-sur-Yvette ↗