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At least 973 records · Page 54

Yeast Nup84-Nup133 complex structure details flexibility and reveals conservation of the membrane anchoring ALPS motif

The hallmark of the eukaryotic cell is the complex endomembrane system that compartmentalizes cellular functions. Transport into and out of the nucleus occurs through the nuclear pore complex (NPC). The heptameric Nup84 or Y complex is an essential scaffolding component of the NPC. Here we report two nanobody-bound structures: the full-length Nup84-Nup133 C-terminal domain complex and the Nup133 N-terminal domain, both from S. cerevisiae. Together with previously published structures, this work enables the structural description of the entire 575 kDa Y complex from one species. The structure of Nup84-Nup133CTD details the high flexibility of this dimeric unit of the Y complex. Further, the Nup133NTD contains a structurally conserved amphipathic lipid packing sensor motif, confirmed by liposome interaction studies. The presented structures reveal important details about the function of the Y complex that affect our understanding of NPC structure and assembly.

59 BASIC BIOLOGICAL SCIENCES↗

Multi-physics Topology OPtimization and Additive Manufacturing for High-temperature Heat Exchangers

This research significantly advances the understanding of high-temperature heat exchanger design through an integrated approach that combines topology optimization (TO), triply periodic minimal surface (TPMS) structures, additive manufacturing (AM) and thermohydraulic testing. Each of these components contributes uniquely to a unified, high-performance design, fabrication and testing workflow. Topology optimization serves as the foundation of the design methodology by providing a systematic way to determine the most effective material layout for separating hot and cold fluids while maximizing thermal performance. The researchers introduced a novel three-material optimization framework using two density fields to represent hot fluid, cold fluid, and solid domains. This approach enables automated discovery of optimal shapes and flow paths that cannot be intuitively designed, especially under constraints imposed by manufacturing technologies. Furthermore, constraints such as minimal wall thickness and overhang angles were embedded into the optimization process, ensuring that resulting designs are not only thermally efficient but also manufacturable using modern additive techniques. In parallel, the study delves into the use of Gyroid-based TPMS geometries for constructing the core of the heat exchanger. TPMS structures are known for their high surface area, excellent fluid mixing capabilities, and minimal pressure drop characteristics. The researchers applied a data-driven modeling framework using Heteroscedastic Sparse Gaussian Process Regression (HSGPR) combined with genetic algorithms. This allowed for the rapid evaluation and optimization of key geometric parameters such as frequency, iso-value, and phase shift. The result was a set of Gyroid structures tailored for high heat transfer and low flow resistance, demonstrating clear improvements over conventional straight-channel designs. After the designing process, additive manufacturing played a critical role by turning these highly complex, optimized geometries into physical components. Utilizing Laser Powder Bed Fusion (LPBF) with Haynes 282, the study demonstrated the feasibility of fabricating these heat exchangers at high precision. Post-processing methods, including dilation-erosion operations, were applied to ensure local features adhered to self-supporting constraints. The fabricated structures were then subjected to thermohydraulic testing under conditions representative of supercritical CO 2 Brayton cycles, validating the predicted performance and confirming the viability of the full design-to-fabrication pipeline. Finally, thermohydraulic testing across the above studies served as a crucial experimental validation of advanced heat exchanger. Under consistent high-temperature and high-pressure conditions using supercritical CO 2 , the testing demonstrated that both TO and Gyroid-based TPMS designs significantly outperformed conventional straight-channel HXs. The TO design achieved a 115% increase in UA and NTU and a 27.6% boost in gravimetric power density, while the data-driven optimized Gyroid design delivered a 166% increase in UA and NTU and improved effectiveness from 68.7% to 86.1%. These results validate the simulation models, confirm the manufacturability of complex geometries under AM constraints, and provide key insights into design-performance trade-offs, thereby advancing the development of high-efficiency, compact heat exchangers for extreme environments.

36 MATERIALS SCIENCE↗

Massless and massive photons within basis light-front quantization

We compute the structure function, transverse momentum dependent parton distributions (TMDs), and generalized parton distributions (GPDs) for the photon from the light-front quantum electrodynamics (QED) Hamiltonian, determined for its constituent bare photon and electron-positron Fock components within the basis light-front quantization framework. While the structure function and GPDs align well with expectations, some oscillatory behavior in the TMDs emerges as a finite-basis artifact. We also compute the GPD and the corresponding structure function for the longitudinal polarization mode of the massive photon. We further study the photon mass dependence of the calculated observables. After performing nonperturbative renormalization, we obtain a good quality description of the perturbative QED properties of the photon, as well as good agreement with the experimental data for the massless photon’s structure function.

Ab initio calculations↗

Critical fluctuations in liquid–liquid extraction organic phases controlled by extractant and diluent molecular structure

Extractant aggregation in liquid–liquid extraction organic phases impacts extraction energetics and is related to the deleterious efficiency-limiting liquid–liquid phase transition known as third phase formation. Using small angle X-ray scattering, we find that structural heterogeneities across a wide range of compositions in binary mixtures of malonamide extractants and alkane diluents are well described by Ornstein–Zernike scattering. This suggests that structure in these simplified organic phases originates from the critical point associated with the liquid–liquid phase transition. To confirm this, we measure the temperature dependence of the organic phase structure, finding critical exponents consistent with the 3D Ising model. Molecular dynamics simulations were also consistent with this mechanism for extractant aggregation. Due to the absence of water or any other polar solutes required to form reverse-micellar-like nanostructures, these fluctuations are inherent to the binary extractant/diluent mixture. Further, we also show how the molecular structure of the extractant and diluent modulate these critical concentration fluctuations by shifting the critical temperature: critical fluctuations are suppressed by increasing extractant alkyl tail lengths or decreasing diluent alkyl chain lengths. This is consistent with how extractant and diluent molecular structure are known to impact metal and acid loading capacity in many-component LLE organic phases, suggesting phase behavior of practical systems may be effectively studied in simplified organic phases. Overall, the explicit connection between molecular structure, aggregation and phase behavior demonstrated here will enable the design of more efficient separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Initial development of a method for correlating indentation test results to damage accumulation in high temperature structural materials

This report describes an experimental approach based on microindentation creep or relaxation tests for assessing the remaining creep life of a sample material. The objective for this experimental program is to complement the development of passively loaded in situ surveillance specimens. These surveillance specimens could be placed in future advanced reactors to assess the degradation of structural properties, primary creep and creep-fatigue life, when the material is exposed to actual reactor operating conditions. The specimens and the corresponding indentation test protocol could form the basis of a structural health monitoring program designed to ensure the safe continued operation of the component given the relatively unknown effect of the reactor coolant chemistry, radiation exposure, and other environmental effects on the material properties of the constituent structural materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Graphite Degradation Modeling and Analysis

A graphite component in a nuclear reactor core is subjected to variety of stresses and can experience degradation during normal and off-normal operation. Understanding how a graphite component will behave in service is essential to ensuring core structural stability and safe reactor operation. This report summarizes a graphite modeling tool currently under development at Idaho National Laboratory. The model incorporates several of the anticipated stresses during service and includes the effects of oxidation and irradiation prior to turnaround. This tool is intended to be used to help assess the design of graphite components by utilizing design code rules found in Section III, Division 5 of the American Society of Mechanical Engineering Boiler and Pressure Vessel Code. Specifically, the tool uses the methodologies found within the Full and Simplified assessments from Article HHA-3000 to verify that a graphite component has an acceptably low probability of failure.

36 MATERIALS SCIENCE↗

Colloidal structure and proton conductivity of the gel within the electrosensory organs of cartilaginous fishes

Cartilaginous fishes possess gel-filled tubular sensory organs called Ampullae of Lorenzini (AoL) that are used to detect electric fields. Although recent studies have identified various components of AoL gel, it has remained unclear how the molecules are structurally arranged and how their structure influences the function of the organs. Here we describe the structure of AoL gel by microscopy and small-angle X-ray scattering and infer that the material is colloidal in nature. To assess the relative function of the gel’s protein constituents, we compared the microscopic structure, X-ray scattering, and proton conductivity properties of the gel before and after enzymatic digestion with a protease. We discovered that while proteins were largely responsible for conferring the viscous nature of the gel, their removal did not diminish proton conductivity. The findings lay the groundwork for more detailed studies into the specific interactions of molecules inside AoL gel at the nanoscale.

59 BASIC BIOLOGICAL SCIENCES↗

Structural Flexibility of Metal Chelate Complexes and Its Relation to Supramolecular Chemistry

In this study, crystal structures of metal chelate and related complexes in the Cambridge Structural Database have been analyzed, with respect to their use as components in supramolecular metal-organic compounds. In β-diketonate complexes, the distribution of angles between ligands is relatively broad; other ligands, such as 2,2'-bipyridine, yield significantly narrower distributions. According to the principle of structure correlation, these distributions reflect the ease of distorting the various families of complexes. A comparison through density functional theory calculations also indicates that angular distortions require significantly less energy for M(β-diketonate) 3 than for M(2,2'-bipyridine) 3 . The differences are likely to affect the construction of supramolecular systems from different combinations of metals and ligands, including the likelihood that the desired structures will be obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Functional Characterization and Structural Insights Into Stereoselectivity of Pulegone Reductase in Menthol Biosynthesis

Monoterpenoids are the main components of plant essential oils and the active components of some traditional Chinese medicinal herbs like Mentha haplocalyx Briq ., Nepeta tenuifolia Briq ., Perilla frutescens (L.) Britt and Pogostemin cablin (Blanco) Benth. Pulegone reductase is the key enzyme in the biosynthesis of menthol and is required for the stereoselective reduction of the Δ 2,8 double bond of pulegone to produce the major intermediate menthone, thus determining the stereochemistry of menthol. However, the structural basis and mechanism underlying the stereoselectivity of pulegone reductase remain poorly understood. In this study, we characterized a novel (-)-pulegone reductase from Nepeta tenuifolia ( Nt PR), which can catalyze (-)-pulegone to (+)-menthone and (-)-isomenthone through our RNA-seq, bioinformatic analysis in combination with in vitro enzyme activity assay, and determined the structure of (+)-pulegone reductase from ( Mp PR) by using X-ray crystallography, molecular modeling and docking, site-directed mutagenesis, molecular dynamics simulations, and biochemical analysis. We identified and validated the critical residues in the crystal structure of Mp PR involved in the binding of the substrate pulegone. We also further identified that residues Leu56, Val282, and Val284 determine the stereoselectivity of the substrate pulegone, and mainly contributes to the product stereoselectivity. This work not only provides a starting point for the understanding of stereoselectivity of pulegone reductases, but also offers a basis for the engineering of menthone/menthol biosynthetic enzymes to achieve high-titer, industrial-scale production of enantiomerically pure products.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Beyond Local Solvation Structure: Nanometric Aggregates in Battery Electrolytes and their Effect on Electrolyte Properties

Electrolytes are an essential component of all electrochemical storage and conversion devices, such as batteries. In the history of battery development, the complex nature of electrolytes has often been a bottleneck. Fundamental knowledge of electrolyte systems encompasses elucidation of structure-property relationships of the solution species. Recently, nanometric aggregates have been observed in several classes of electrolytes, including super-concentrated, redox-flow, multivalent, polymer, and ionic liquid-based electrolytes. Compared with the well-studied local solvation structures such as contact ion pairs and solvent-separated ions, these aggregates impose unique effects on the ion distribution and transport both within bulk electrolytes and at electrode/electrolyte interfaces. This Perspective highlights the discovery of the aggregates in various battery electrolytes and their impact on electrolyte properties. We also present an outlook for future studies of this emerging field of nanometric aggregates and the need for the development of new experimental and computational tools to study their properties.

Yu, Zhou↗

Measurement of R = σ L / σ T and the separated longitudinal and transverse structure functions in the nucleon-resonance region

Here we report on a detailed study of longitudinal strength in the nucleon resonance region, presenting new results from inclusive electron-proton cross sections measured at Jefferson Lab Hall C in the four-momentum transfer range 0.2 < Q 2 < 5.5 GeV 2 . The data have been used to accurately perform over 170 Rosenbluth-type longitudinal/transverse separations. The precision R = $\sigma_{L} /\sigma _{T}$ data are presented here, along with the first separate values of the inelastic structure functions F 1 and F L in this regime. The resonance longitudinal component is found to be significant. With the new data, quark-hadron duality is observed above Q 2 = 1 GeV 2 in the separated structure functions independently.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

University of Missouri Research Reactor (MURR) LEU Fuel Fluid-Structure Interaction Analysis

The University of Missouri Research Reactor (MURR ® ) is one of five U.S. high performance research reactors (USHPRR), plus one critical facility, that are actively collaborating with the National Nuclear Security Administration (NNSA) Material Management and Minimization (M 3 ) Reactor Conversion Program to convert from highly enriched uranium (HEU, ≥ 20 wt.% U-235) to low-enriched uranium (LEU, < 20 wt.% U-235) fuel. A new type of LEU fuel with very high density, based on an alloy of uranium and 10 weight percent molybdenum (U-10Mo), is expected to allow the conversion to LEU of USHPRR that have been found unable to be converted with previously qualified uranium silicide-aluminum (U 3 Si 2 -Al) dispersion fuel. MURR has been working with the USHPRR Reactor Conversion (RC) Pillar at Argonne National Laboratory to perform fuel element design and fuel cycle performance analyses, steady-state thermal hydraulics safety analyses, and accident safety analyses in preparation for the conversion of MURR and to support a preliminary Safety Analysis Report (SAR) for conversion to LEU fuel. In this work, Fluid-structure interaction (FSI) analysis at the fuel element level, as compared to the fuel plate level of the previous work. is performed which models all components of the MURR LEU fuel element, including fuel plates and the supporting structures e.g., side plates, end fittings, and combs. Therefore, the effect of supporting structures on the coolant flow distribution, the fuel plate deflection, and the resulting coolant channel gap reduction can be evaluated. In addition to the nominal element geometry and flow rate, the tolerances in the geometry dimensions of coolant channel and plate thickness, the effect of a comb on plate deflection, and the uncertainty of the flow rate per element are considered in this work. The effect of comb on plate displacement is quantified through two bounding cases: the case assuming a perfect bond between the comb and plates and the case neglecting the comb effect. Note that in this analysis, the FSI has been decoupled from the other structural effects caused by irradiation (e.g., swelling and irradiation creep). Assessment of combined effects is planned for a later stage of this project.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Down-selection of Innovative Fusion Materials

The goal of this proposal is to develop and fundamentally understand the microstructure of refractory multi-component alloys (MCA) as fusion-relevant plasma facing and structural materials, a step to down-select innovative fusion materials prior to the process of advancing their technology readiness level (TRL). Developing materials is paramount to enable fusion as energy source since no existing material is capable of coping with such extreme conditions. We will aim at understanding the role of chemistry and microstructure in these complex multi-component alloys systematically comparing their performance with pure tungsten materials in terms of mechanical properties and manufacturability. Such understanding will open opportunities to optimize MCAs for fusion applications and has a potential of attracting industry partnership.

36 MATERIALS SCIENCE↗

Short- vs . long-range elastic distortion: structural dynamics of a [2 × 2] tetrairon( II ) spin crossover grid complex observed by time-resolved X-Ray crystallography

Spin crossover complexes (SCO) are among the most studied molecular switches due to their potential use in displays, sensors, actuators and memory components. A prerequisite to using these materials is the understanding of the structural changes following the spin transition at out-of-equilibrium conditions. So far, out-of-equilibrium studies in SCO solids have been focused on mononuclear complexes, though a growing number of oligonuclear SCO complexes showing cooperative effects are being reported. Here, we use time-resolved pink Laue crystallography to study the out-of-equilibrium dynamics of a [2 × 2] tetranuclear metallogrid of the form [Fe II 4 L Me 4 ](BF 4 ) 4 ·2MeCN ([L Me ] - = 4-methyl-3,5-bis{6-(2,2'-bipyridyl)}pyrazolate). The out-of-equilibrium spin state switching induced by a ps laser pulse demonstrates that the metallogrid exhibits a multi-step response similar to that reported for mononuclear complexes. Contrary to the mononuclear complexes, the metallogrid shows two types of elastic distortions at different time scales. The first is a short-range distortion that propagates over the entire Fe 4 grid complex during the ps time scale, and it is caused by the rearrangement of the coordination sphere of the photo-switching ion and the constant feedback between strongly linked metal ions. The second is a long-range distortion caused by the anisotropic expansion of the lattice during the ns time scale, observed in mononuclear materials. The structural analysis demonstrates that the long-range prevails over the short-range distortion, inducing the largest deformation of both the entire grid and the coordination sphere of each metal ion. The present study sheds light on the out-of -equilibrium dynamics of a non-cooperative oligonuclear complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In-Situ Monitoring Assisted Large-Scale Additive Manufacturing of Mild Steel and 316L Alloys for Nuclear Application

The Advanced Materials and Manufacturing Technologies (AMMT) Program is aimed at developing cross-cutting technologies in support of a broad range of nuclear reactor parts, and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. The overarching vision of the AMMT program is to accelerate the development, qualification, demonstration and deployment of advanced materials and manufacturing technologies to enable reliable and economical nuclear energy. One of its three goals is to target big challenges and game-changing technologies, to realize the mission and vision of AMMT program. Based on this context, this multi-year work package focuses on understanding the current state of large-scale additive manufacturing (AM) technology for the deposition of 316L stainless steel materials for final components and mild steel for use in nuclear manufacturing processes. The targeted AM modality is directed energy deposition (DED), capable of fabricating components on the size scale of meters including valves, pumps, impellers. etc. that are challenging or difficult to source, especially when developing new systems or replacing obsolete components. Accordingly, the current writeup aims at providing a baseline literature survey on structure-property relationships in mild steel and 316L alloys. Also, information on preliminary trials to date involving these two alloys show tremendous potential of printing parts having complex geometry and thin- walled structures, such as nuclear valve and Hot isostatic Press (HIP) can, using wire based (Wire Arc Additive Manufacturing and Hybrid Additive Manufacturing) as well as blown powder DED machines. All of this is aimed towards (i) demonstrating the ability to fabricate large components for pressure boundary applications relevant to the nuclear community and nuclear manufacturing technology, and (ii) understanding the effect of different manufacturing technology on AM can production and post HIPed material for nuclear applications. Another target of this writeup is to compile various in-situ monitoring tools that have been incorporated for different DED AM modalities, in order to understand process variability during the entire fabrication process. This can be correlated with processing-structure-property response surfaces and would add confidence around process quality verification and ultimately component certification for nuclear applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Reinforcement learning-based design of shape-changing metamaterials

During the last decade, artificially architected materials have been designed to obtain properties unreachable by naturally occurring materials, whose properties are determined by their atomic structure and chemical composition. In this work, we implement a new reinforcement learning (RL) method able to rationally design unique metamaterial structures at the nano-, micro-, and macroscale, which change shape during operational conditions. As an example, we apply this method to design nanostructured silicon anodes for Li-ion batteries (LIBs). The RL model is designed to apply different actions and predict change during operational conditions. The multi-component reward function comprises an increase in the total storage capacity of the resulting battery electrode and structural parameters, such as the minimum distance between the individual components of the nanostructure. Upon experimental validation using a polymer-based 3D printing technique, we expect that the newly discovered structures improve the current Si-based LIB anodes state-of-the-art by almost three times and almost ten times the current commercial LIB based on a graphitic anode. Furthermore, this RL-based optimization method opens up vast design space for other responsive metamaterials with tailored properties and pre-programmed structural transformation.

25 ENERGY STORAGE↗

Data Generation for Machine Learning Interatomic Potentials and Beyond

The field of data-driven chemistry is undergoing an evolution, driven by innovations in machine learning models for predicting molecular properties and behavior. Recent strides in ML-based interatomic potentials have paved the way for accurate modeling of diverse chemical and structural properties at the atomic level. The key determinant defining MLIP reliability remains the quality of the training data. A paramount challenge lies in constructing training sets that capture specific domains in the vast chemical and structural space. This Review navigates the intricate landscape of essential components and integrity of training data that ensure the extensibility and transferability of the resulting models. We delve into the details of active learning, discussing its various facets and implementations. We outline different types of uncertainty quantification applied to atomistic data acquisition and the correlations between estimated uncertainty and true error. The role of atomistic data samplers in generating diverse and informative structures is highlighted. Furthermore, we discuss data acquisition via modified and surrogate potential energy surfaces as an innovative approach to diversify training data. The Review also provides a list of publicly available data sets that cover essential domains of chemical space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using Dissipative Particle Dynamics to Model Effects of Chemical Reactions Occurring within Hydrogels

Computational models that reveal the structural response of polymer gels to changing, dissolved reactive chemical species would provide useful information about dynamically evolving environments. However, it remains challenging to devise one computational approach that can capture all the interconnected chemical events and responsive structural changes involved in this multi-stage, multi-component process. Here, we augment the dissipative particle dynamics (DPD) method to simulate the reaction of a gel with diffusing, dissolved chemicals to form kinetically stable complexes, which in turn cause concentration-dependent deformation of the gel. Using this model, we also examine how the addition of new chemical stimuli and subsequent reactions cause the gel to exhibit additional concentration-dependent structural changes. Through these DPD simulations, we show that the gel forms multiple latent states (not just the “on/off”) that indicate changes in the chemical composition of the fluidic environment. Hence, the gel can actuate a range of motion within the system, not just movements corresponding to the equilibrated swollen or collapsed states. Moreover, the system can be used as a sensor, since the structure of the layer effectively indicates the presence of chemical stimuli.

36 MATERIALS SCIENCE↗