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At least 811 records · Page 45

Observable optimization for precision theory: machine learning energy correlators

The practice of collider physics typically involves the marginalization of multi-dimensional collider data to uni-dimensional observables relevant for some physics task. In many cases, such as classification or anomaly detection, the observable can be arbitrarily complicated, such as the output of a neural network. However, for precision measurements, the observable must correspond to something computable systematically beyond the level of current simulation tools. In this work, we demonstrate that precision-theory-compatible observable space exploration can be systematized by using neural simulation-based inference techniques from machine learning. We illustrate this approach by exploring the space of marginalizations of the energy 3-point correlator to optimize sensitivity to the top quark mass. We first learn the energy-weighted probability density from simulation, then search in the space of marginalizations for an optimal triangle shape. Although simulations and machine learning are used in the process of observable optimization, the output is an observable definition which can be then computed to high precision and compared directly to data without any memory of the computations which produced it. We find that the optimal marginalization is isosceles triangles on the sphere with a side ratio approximately $1 : 1 : \sqrt{2}$ (i.e. right triangles) within the set of marginalizations we consider.

Jets and Jet Substructure↗

Landmark navigation and topographical mapping.

Proposed new navigational and mapping techniques could be of interest when using unmanned vehicles in the exploration of planets within the solar system. Recently developed techniques make use of landmarks whose coordinates are unknown but within sight of the surface vehicle. The techniques described in the present paper still make use of landmarks whose positions are unknown; however, they offer the added features of (1) travel and mapping beyond the original landmarks by discarding them and choosing new ones, (2) the determination of ranges relative to a selected range at the original starting point, (3) the determination of the direction back to the original starting point or any other previously travelled point, and (4) travel and mapping regardless of whether an angle reference is available.

Bennett, J. E.↗

The metallurgy and processing science of metal additive manufacturing

Here, additive Manufacturing (AM), widely known as 3D printing, is a method of manufacturing that forms parts from powder, wire, or sheets in a process that proceeds layer-by-layer.Many techniques (using many different names) have been developed to accomplish this via melting or solid - state joining. In this review, these techniques for producing metal parts are explored, with a focus on the science of metal AM: processing defects, heat transfer, solidification, solid- state precipitation, mechanical properties, and post-processing metallurgy. The various metal AM techniques are compared, with analysis of the strengths and limitations of each. Few alloys have been developed for commercial production, but recent development efforts are presented as a path for the ongoing development of new materials for AM processes.

36 MATERIALS SCIENCE↗

Multiscale Characterization of Additive Manufacturing Components with Computed Tomography, 3D X-ray Microscopy, and Deep Learning

Additive manufacturing (AM) facilitates the creation of complex-geometry parts, driving advancements in lightweight aerospace components, high-efficiency engine cooling channels, and customized medical implants. However, ensuring the quality and reliability of AM parts remains challenging due to internal defects, surface irregularities, porosity, and residual trapped powder, which are often inaccessible to traditional inspection methods. Recent developments in X-ray computed tomography (XCT) and 3D X-ray microscopy (XRM), particularly systems equipped with resolution-at-a-distance (RaaD™) capabilities, enable high-resolution, non-destructive evaluation of AM components across multiple scales, from sub-micrometer to macroscopic levels. This paper explores modern XCT and XRM techniques for multiscale characterization of AM parts, focusing on their ability to detect and analyze defects such as porosity, cracks, inclusions, and surface roughness, while offering insights into defect formation mechanisms, material properties, and process-induced variations. The integration of deep learning (DL) frameworks, including Simurgh, DeepRecon, and DeepScout, enhances XCT/XRM workflows by reducing scan times, improving resolution recovery, and enabling accurate defect detection even with limited projection data. These DL-based methods overcome limitations of traditional reconstruction techniques, enabling faster, more reliable characterization of dense materials like Inconel 718 and novel alloys such as AlCe. Applications include process parameter optimization, high-throughput quality control, and multistage AM process evaluation, with DL-enhanced workflows accelerating analysis times from weeks to days. Correlative imaging approaches further validate XCT and XRM data against scanning electron microscopy (SEM) images of physically sectioned samples, confirming the accuracy of DL-based reconstructions and enabling comprehensive defect analysis. While challenges remain in generalizing DL models to diverse materials and imaging conditions, improvements in resolution, noise reduction, and defect detection highlight the transformative potential of these methods. This multiscale and correlative approach enables precise identification and correlation of microstructural features with the overall performance of AM components. By integrating advanced XCT, XRM, and DL techniques, this paper demonstrates a significant leap forward in AM characterization, offering valuable insights into the relationships between processing parameters, microstructure, and part performance, and driving innovations that enhance the quality and reliability of AM products for demanding industrial applications.

Additive manufacturing↗

Preparation of a uranium monocarbide anode and electrochemical characterization in molten LiCl-KCl-UCl 3

Porous uranium carbide (UC) pellets possessing moderate electrical conductivity were synthesized by reaction of UO 2 with graphite at temperatures up to 1550°C under rough vacuum. Conversions as high as 98% were achieved at soak times of 2-4 hours. The electrochemistry of the UC pellets in molten LiCl-KCl-6.5 wt% UCl 3 was explored using a variety of techniques including DC polarization methods, cyclic voltammetry, chronopotentiometry and bulk electrolysis. Here, the electrode reaction for anodic dissolution was found to be kinetically controlled by dissociation of UC to a transition state complex that was hypothesized to consist of a uranium atom partially complexed by chloride ions. Precise measurements of current efficiencies using chronopotentiometry indicated upper limits of 90.9 ± 3.4% and 98.3 +1.7/-3.7% for anode and cathode, respectively, when operating at anodic overpotentials near +300 mV. Bulk electrolysis of a UC pellet performed by passing 98% of the theoretical charge resulted in nearly complete recovery of its uranium content as highly pure metal at the cathode.

36 MATERIALS SCIENCE↗

Controlled preparation and structure characterization of BiFeO{sub 3} with macroscopic shapes

Graphical abstract: We firstly explored two facile and successful techniques for BiFeO{sub 3} immobilization on silica fiber, namely, a combined impregnation method with carbon nanofibers (CNFs) templates route, and a combined solvothermal method with CNFs templates route. It is expected that such materials with direct macroscopic shapes would hold promise as highly functionalized materials for potential practical applications, especially in photocatalysis. - Highlights: • BiFeO{sub 3} with macroscopic shape was successfully obtained. • The synthetic methods used here are facile, effective, and reproducible. • Phase composition was strongly affected by calcination temperatures. • The obtained materials are promising visible-light-driven photocatalysts. - Abstract: BiFeO{sub 3} was successfully immobilized on silica fiber via two synthetic techniques (a combined impregnation method with carbon nanofibers templates route; a combined solvothermal method with carbon nanofibers templates route). The phase structure, morphology and optical absorption property of the samples were characterized by X-ray diffraction, field emission scanning electron microscopy, and ultraviolet–visible diffuse reflectance spectroscopy. The results confirmed that carbon nanofibers can act as effective templates for BiFeO{sub 3} immobilization on silica fiber with the applied two methods. Compared with solvent thermal method, impregnation method tends to form a relatively uniform particle size distribution and highly-crystallized phase when the calcination temperature was kept at 773 K for 5 h. It turned out the phase composition of the samples is strongly affected by the calcination temperatures for both cases. Such materials with direct macroscopic shapes would hold promise as highly functionalized materials for potential practical applications, especially in photocatalysis.

36 MATERIALS SCIENCE↗

Deformation mechanisms in single crystal Ni-based concentrated solid solution alloys by nanoindentation

Nanoindentation is a critical technique to probe mechanical properties at the micrometer and sub-micrometer scales, accompanied by challenges from indentation size effect, pile-up/sink-in effect, and strain rate sensitivity. In this work, different nanoindentation techniques have been employed to explore Ni-based concentrated solid solution alloys (CSAs) with the addition of 3d transition metal elements including Co, Cr, Mn, and Fe, including unique single-crystal Ni, NiCo, NiFe, Ni 80 Cr 20 , and NiCoFeCr samples with (100) surfaces. A procedure of nanoindentation tests and data analysis/correction have been developed, and a data set of hardness, elastic modulus, strain rate sensitivity, and activation volume for Ni-based CSAs are provided, including the less explored binary alloys such as Ni 80 Cr 20 and Ni 80 Mn 20 . The results show that the type of alloying elements is more critical than the number of elements in strengthening: Co does not provide strengthening in NiCo, while Cr, Mn, and Fe are effective strengthening elements. Cr is the most effective among all the 3d transition metal elements. Furthermore, atomic-level lattice distortion is responsible for the strengthening and the role of stacking fault energy is insignificant in Ni-based CSAs at room temperature. In summary, nanoindentation shows increasing promise as a reliable and fast tool to provide comprehensive mechanical information for new alloy design and development.

36 MATERIALS SCIENCE↗

Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect that we have a nearly complete understanding of the fundamental properties of these solutions (e.g., the chemical potential) and that we can therefore explain, predict, and control the phenomena occurring in them. In fact, reality falls short of these expectations. But, recent advances in the simulation and modeling of electrolyte solutions indicate that it should soon be possible to make progress toward these goals. In this Account, we will discuss the use of first-principles interaction potentials based in quantum mechanics (QM) to enhance our understanding of electrolyte solutions. Specifically, we will focus on the use of quantum density functional theory (DFT) combined with molecular dynamics simulation (DFT-MD) as the foundation for our approach. The overarching concept is to understand and accurately reproduce the balance between local or short-ranged (SR) structural details and long-range (LR) correlations, allowing the prediction of the thermodynamics of both single ions in solution as well as the collective interactions characterized by activity/osmotic coefficients. In doing so, relevant collective motions and driving forces characterized by chemical potentials can be determined. Here, in this Account, we will make the case that understanding electrolyte solutions requires a faithful QM representation of the SR nature of the ion–ion, ion–water, and water–water interactions. However, the number of molecules that is required for collective behavior makes the direct application of high-level QM methods that contain the best SR physics untenable, making methods that balance accuracy and efficiency a practical goal. Alternatives such as continuum solvent models (CSMs) and empirically based classical molecular dynamics have been extensively employed to resolve this problem but without yet overcoming the fundamental issue of SR accuracy. We will demonstrate that accurately describing the SR interaction is imperative for predicting both intrinsic properties, namely, at infinite dilution, and collective properties of electrolyte solutions. DFT has played an important role in our understanding of condensed phase systems, e.g., bulk liquid water, the air–water interface, ions in bulk, and at the air–water interface. This approach holds huge promise to provide benchmark calculations of electrolyte solution properties that will allow for the development and improvement of more efficient methods, as well as an enhanced understanding of fundamental phenomena. However, the standard protocol using the generalized gradient approximation with van der Waals (vdW) correction requires improvement in order to achieve a high level of quantitative accuracy. Simply simulating with higher level DFT functionals may not be the best route considering the significant computational cost. Alternative methods of incorporating information from higher levels of QM should be explored; e.g., using force matching techniques on small clusters, where high level benchmark calculations are possible, to develop ideal correction terms to the DFT functional is a promising possibility. We argue that DFT with statistical mechanics is becoming an increasingly useful framework enabling the prediction of collective electrolyte properties.

Duignan, Timothy T.↗

Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal–Ligand Bonding

In this work, we report the synthesis of five new hybrid materials containing the [PuCl 6 ] 2- anion and charge balancing, non-covalent interaction donating 4-X-pyridinium (X = H, Cl, Br, I) cations. Single crystals of the title compounds were grown and harvested from acidic, chloride-rich, aqueous media and their structures were determined via X-ray diffraction. Compounds 1-4, (4XPyH) 2 [PuCl 6 ] and 5, (4IPyH) 4 [PuCl 6 ] · 2Cl, exhibit two distinct sheet-like structure types. Structurally relevant non-covalent interactions were tabulated from crystallographic data and verified computationally using electrostatic surface potential maps and the quantum theory of atoms in molecules (QTAIM) approach. The strength of the hydrogen and halogen bonds was quantified using Kohn-Sham density functional theory and a hierarchy of acceptor-donor pairings established. In turn, the PuIV-Cl bonds were studied using the QTAIM and natural localized molecular orbital (NLMO) approaches to delineate the underlying bond mechanism and hybrid atomic orbital contributions therein. Energy decomposition (ED) and natural ED analyses were also explored to probe the bond mechanism and, more broadly, explore the efficacy of these techniques in studying these anionic systems. The results of the PuIV-Cl bond analyses were compared across composition via analogous treatments of previously reported [PuO 2 Cl 4 ] 2- and [PuCl 3 (H 2 O) 5 ] molecular units. In summary, our study indicates that the Pu-Cl bonds are predominately ionic, yet exhibit small varying degrees of covalent character that increase from [PuCl 3 (H 2 O) 5 ], [PuO 2 Cl 4 ] 2- , to [PuCl 6 ] 2- , while the participation of the Pu based s/d and f orbitals concurrently decrease and increase, respectively.

transuranic↗

Computational Prediction of Water Sorption in Facilitated Transport Membranes

Polymeric facilitated transport membranes (FTMs) have emerged as an innovative class of promising carbon capture technology. Studies have shown that the transport properties of an FTM are significantly influenced by its water uptake. In order to better quantify FTM performance, we herein explore the potential of computational techniques to predict the equilibrium water uptake values of FTMs. Two prediction approaches were examined. First, the water sorption was explicitly simulated by iteratively conducting grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. Second, the water sorption was predicted based on the chemical potential of the adsorbed water, which was calculated using the Widom insertion or continuous fractional component Monte Carlo (CFCMC) method. The chemical potential-based approach with CFCMC demonstrated good prediction of the equilibrium water uptake values of FTMs with poly(N-vinylformamide-co-vinylamine) as fixed-site carrier and 2-(1-piperazinyl)ethylamine sarcosinate as mobile carrier. The predicted water uptake values increased with increasing mobile carrier content and were in good agreement with the experimental values. Furthermore, the higher water uptake promoted the diffusion of CO 2 , N 2 , and mobile carrier as well as slightly stifled the sorption of N 2 . Such an approach significantly contributes to a more comprehensive theoretical evaluation of FTMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Phonon Polariton-assisted Infrared Nanoimaging of Local Strain in Hexagonal Boron Nitride

Strain plays an important role in condensed matter physics and materials science because it can strongly modify the mechanical, electrical, and optical properties of a material and even induce a structural phase transition. Strain effects are especially interesting in atomically thin two-dimensional (2D) materials, where unusually large strain can be achieved without breaking them. Measuring the strain distribution in 2D materials at the nanometer scale is therefore greatly important but is extremely challenging experimentally. Here, we use near-field infrared nanoscopy to demonstrate phonon polariton-assisted mapping and quantitative analysis of strain in atomically thin polar crystals of hexagonal boron nitride (hBN) at the nanoscale. A local strain as low as 0.01% can be detected using this method with ~20 nm spatial resolution. Such ultrasensitive nanoscale strain imaging and analysis technique opens up opportunities for exploring unique local strain structures and strain-related physics in 2D materials. In addition, experimental evidence for local strain-induced phonon polariton reflection is also provided, which offers a new approach to manipulate light at deep subwavelength scales for nanophotonic devices.

36 MATERIALS SCIENCE↗

An integrated in vivo/in vitro framework to enhance cell-free biosynthesis with metabolically rewired yeast extracts

Cell-free systems using crude cell extracts present appealing opportunities for designing biosynthetic pathways and enabling sustainable chemical synthesis. However, the lack of tools to effectively manipulate the underlying host metabolism in vitro limits the potential of these systems. Here, we create an integrated framework to address this gap that leverages cell extracts from host strains genetically rewired by multiplexed CRISPR-dCas9 modulation and other metabolic engineering techniques. As a model, we explore conversion of glucose to 2,3-butanediol in extracts from flux-enhanced Saccharomyces cerevisiae strains. We show that cellular flux rewiring in several strains of S. cerevisiae combined with systematic optimization of the cell-free reaction environment significantly increases 2,3-butanediol titers and volumetric productivities, reaching productivities greater than 0.9 g/L-h. We then show the generalizability of the framework by improving cell-free itaconic acid and glycerol biosynthesis. Our coupled in vivo/in vitro metabolic engineering approach opens opportunities for synthetic biology prototyping efforts and cell-free biomanufacturing.

59 BASIC BIOLOGICAL SCIENCES↗

Molecular design of light-harvesting photosensitizers: effect of varied linker conjugation on interfacial electron transfer

Here, interfacial electron transfer dynamics of a series of photosensitizers bound to TiO 2 via linkers of varying conjugation strength are explored by spectroscopic and computational techniques. Injection and recombination depend on the extent of conjugation in the linker, where the LUMO delocalization determines the injection dynamics but both the HOMO and HOMO–1 are involved in recombination.

47 OTHER INSTRUMENTATION↗

Structural and morphological properties of mesoporous carbon coated molybdenum oxide films

In the present study, we report the structural and morphological properties of mesoporous carbon coated molybdenum oxide films. The deposition of films was carried out in a two-step process, the first step involves deposition of molybdenum and carbon bilayer thin films using DC magnetron sputtering. In the second step the sample was ex-situ annealed in a muffle furnace at different temperatures (400°C to 600°C) and air cooled in the ambient atmosphere. The formation of the meso-porous carbon clusters on molybdenum oxide during the cooling step was investigated using FESEM and AFM techniques. The structural details were explored using XRD. The meso-porous carbon were found growing over molybdenum oxide layer as a result of segregation phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Knowledge extraction and transfer in data-driven fracture mechanics

Significance Data-driven approaches have launched a new paradigm in scientific research that is bound to have an impact on all disciplines of science and engineering. However, at this juncture, the exploration of data-driven techniques in the century-old field of fracture mechanics is highly limited, and there are key challenges including accurate and intelligent knowledge extraction and transfer in a data-limited regime. Here, we propose a framework for data-driven knowledge extraction in fracture mechanics with rigorous accuracy assessment which employs active learning for optimizing data usage and for data-driven knowledge transfer that allows efficient treatment of three-dimensional fracture problems based on two-dimensional solutions.

Liu, Xing↗

Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

To address the time scales required to study complex chemical reactions, methods performing accelerated molecular dynamics are necessary even with the recent advancement in high-performance computing. A number of different acceleration techniques are available. Here we explore potential synergies between two popular acceleration methods – Parallel Replica Dynamics (PRD) and Collective Variable Hyperdynamics (CVHD), by analysing the speedup obtained for the pyrolysis of n-dodecane. We determine that PRD + CVHD provides additional speedup to CVHD by reaching the required time scales for the reaction at an earlier wall-clock time. Although some speedup is obtained with the additional replicas, we found that the effectiveness of the inclusion of PRD is depreciated for systems where there is a dramatic increase in reaction rates induced by CVHD. Similar observations were made in the simulation of ethylene-carbonate/Li system, which is inherently more reactive than pyrolysis, suggest that the speedup obtained via the combination of the two acceleration methods can be generalised to most practical chemical systems.

42 ENGINEERING↗

COULD COSMIC RAYS AFFECT INSTABILITIES IN THE TRANSITION LAYER OF NONRELATIVISTIC COLLISIONLESS SHOCKS?

There is an observational correlation between astrophysical shocks and nonthermal particle distributions extending to high energies. As a first step toward investigating the possible feedback of these particles on the shock at the microscopic level, we perform particle-in-cell (PIC) simulations of a simplified environment consisting of uniform, interpenetrating plasmas, both with and without an additional population of cosmic rays. We vary the relative density of the counterstreaming plasmas, the strength of a homogeneous parallel magnetic field, and the energy density in cosmic rays. We compare the early development of the unstable spectrum for selected configurations without cosmic rays to the growth rates predicted from linear theory, for assurance that the system is well represented by the PIC technique. Within the parameter space explored, we do not detect an unambiguous signature of any cosmic-ray-induced effects on the microscopic instabilities that govern the formation of a shock. We demonstrate that an overly coarse distribution of energetic particles can artificially alter the statistical noise that produces the perturbative seeds of instabilities, and that such effects can be mitigated by increasing the density of computational particles.

79 ASTRONOMY AND ASTROPHYSICS↗

NO TIME FOR DEAD TIME: TIMING ANALYSIS OF BRIGHT BLACK HOLE BINARIES WITH NuSTAR

Timing of high-count-rate sources with the NuSTAR Small Explorer Mission requires specialized analysis techniques. NuSTAR was primarily designed for spectroscopic observations of sources with relatively low count rates rather than for timing analysis of bright objects. The instrumental dead time per event is relatively long (∼2.5 msec) and varies event-to-event by a few percent. The most obvious effect is a distortion of the white noise level in the power density spectrum (PDS) that cannot be easily modeled with standard techniques due to the variable nature of the dead time. In this paper, we show that it is possible to exploit the presence of two completely independent focal planes and use the cospectrum, the real part of the cross PDS, to obtain a good proxy of the white-noise-subtracted PDS. Thereafter, one can use a Monte Carlo approach to estimate the remaining effects of dead time, namely, a frequency-dependent modulation of the variance and a frequency-independent drop of the sensitivity to variability. In this way, most of the standard timing analysis can be performed, albeit with a sacrifice in signal-to-noise ratio relative to what would be achieved using more standard techniques. We apply this technique to NuSTAR observations of the black hole binaries GX 339–4, Cyg X-1, and GRS 1915+105.

79 ASTRONOMY AND ASTROPHYSICS↗