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At least 1,009 records · Page 56

The nanocaterpillar's random walk: diffusion with ligand–receptor contacts

Particles with ligand–receptor contacts bind and unbind fluctuating “legs” to surfaces, whose fluctuations cause the particle to diffuse. Quantifying the diffusion of such “nanoscale caterpillars” is a challenge, since binding events often occur on very short time and length scales. Here, in this work, we derive an analytical formula, validated by simulations, for the long time translational diffusion coefficient of an overdamped nanocaterpillar, under a range of modeling assumptions. We demonstrate that the effective diffusion coefficient, which depends on the microscopic parameters governing the legs, can be orders of magnitude smaller than the background diffusion coefficient. Furthermore it varies rapidly with temperature, and reproduces the striking variations seen in existing data and our own measurements of the diffusion of DNA-coated colloids. Our model gives insight into the mechanism of motion, and allows us to ask: when does a nanocaterpillar prefer to move by sliding, where one leg is always linked to the surface, and when does it prefer to move by hopping, which requires all legs to unbind simultaneously? We compare a range of systems (viruses, molecular motors, white blood cells, protein cargos in the nuclear pore complex, bacteria such as Escherichia coli, and DNA-coated colloids) and present guidelines to control the mode of motion for materials design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multi-machine validation of plasma initiation modelling and prospects for future devices: Predicting plasma initiation using only hardware design and control room input data

This paper reports on the generic prediction capability of full electromagnetic plasma initiation modelling with DYON, which was carried out for the first time in fusion research by the joint modelling of the International Tokamak Physics Activity—Integrating Operation Scenario group. The following devices were included in the experiment database: VEST (spherical torus, copper coils, Stainless steel wall, R/a = 0.3 m/0.2 m, V v = 3.7 m 3 ), MAST-U (spherical torus, copper coils, C wall, R/a = 0.7 m/0.5 m, V v = 55 m 3 ), EAST (conventional tokamak, superconducting coils, metallic wall, R/a = 1.85 m/0.5 m, V v = 38 m 3 ), DIII-D (conventional tokamak, copper coils, C wall, R/a = 1.67 m/0.65 m, V v = 35 m 3 ), and KSTAR (conventional tokamak, superconducting coils, C wall, R/a = 1.8 m/0.5 m, V v = 55 m 3 ). Despite the different hardware features of the devices, the required operating spaces of the loop voltage induction and prefill gas pressure for inductive plasma initiation in each device were successfully reproduced by the predictive simulations with DYON using only the individual hardware design and the control room input data for each discharge. This successful validation across multiple machines demonstrates that the full electromagnetic DYON modelling can capture the essential physics of inductive plasma initiation. The simulation settings commonly employed for all modelling and the modifications necessary to account for the discrepancies between individual devices are reported. Predictions for ITER based on the multi-machine validation indicate that a wide range of prefill gas pressures exists for the Townsend breakdown and the plasma burn-through (0.01–1.5 mPa).

DYON↗

Towards modelling AR Sco: calibration – reproducing high-energy pulsar emission and testing convergence to Aristotelian electrodynamics

In recent years, kinetic simulations have been crucial to further our understanding of pulsar electrodynamics. Yet, due to the large-scale separation between the gyro-period and the stellar rotation period, resolving the particle gyration has been computationally unfeasible for realistic pulsar parameters. The main aim of this work is comparing our gyro-phase-resolved model with a gyro-centric pulsar model, where our model solves the general equations of motion with included radiation reaction using a higher order numerical solver with adaptive time-steps. Specifically, we aim to (i) reproduce a pulsar’s high-energy emission maps, namely one with 10 per cent of the surface B-field strength of Vela, and the spectra produced by an independent gyro-centric pulsar emission model; and (ii) test convergence of these results to the radiation-reaction limit of Aristotelian electrodynamics. (iii) Additionally, we identify the effect that a large $E_{\parallel }$-field has on the trajectories and radiation calculations. We find that we can reproduce the curvature radiation emission maps and spectra well, using 10 per cent field strengths of the Vela pulsar and injecting our particles at a higher altitude in the magnetosphere. Using sufficiently large $E_{\parallel }$-fields, our numeric results converge to the analytic radiation-reaction limit trajectories. Additionally, we illustrate the importance of accounting for the $\mathbf {E}\times \mathbf {B}$-drift in the particle trajectories and radiation calculations, validating the Harding and collaborators’ model approach. Lastly, we found that our model deals very well with the high-radiation-reaction and high-field regimes present in pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗

A functional modeling approach for quality assurance in metal additive manufacturing

Purpose: Due to the complexity of and variations in additive manufacturing (AM) processes, there is a level of uncertainty that creates critical issues in quality assurance (QA), which must be addressed by time-consuming and cost-intensive tasks. This deteriorates the process repeatability, reliability and part reproducibility. So far, many AM efforts have been performed in an isolated and scattered way over several decades. Here, a systematically integrated holistic view is proposed to achieve QA for AM. Design/methodology/approach: A systematically integrated view is presented to ensure the predefined part properties before/during/after the AM process. It consists of four stages, namely, QA plan, prospective validation, concurrent validation and retrospective validation. As a foundation for QA planning, a functional workflow and the required information flows are proposed by using functional design models: Icam DEFinition for Function Modeling. Findings: The functional design model of the QA plan provides the systematically integrated view that can be the basis for inspection of AM processes for the repeatability and qualification of AM parts for reproducibility. Research limitations/implications: A powder bed fusion process was used to validate the feasibility of this QA plan. Feasibility was demonstrated under many assumptions; real validation is not included in this study. Social implications: This study provides an innovative and transformative methodology that can lead to greater productivity and improved quality of AM parts across industries. Furthermore, the QA guidelines and functional design models provide the foundation for the development of a QA architecture and management system. Originality/value: This systematically integrated view and the corresponding QA plan can pose fundamental questions to the AM community and initiate new research efforts in the in-situ digital inspection of AM processes and parts.

36 MATERIALS SCIENCE↗

Additive Manufacturing Interface Profiles for Jet Studies on the Vertical Shock Tube

Understanding the mixing between two fluids of disparate densities (i.e., variable density mixing) is important for the lab's mission. Experiments are required to validate our codes, such as RAGE, FLAG, and the BHR mix model. The role initial conditions (ICs) have on instability growth and the transition to turbulence is not completely understood and comparisons with experiments are needed. The Extreme Fluids team focuses on experiments at Los Alamos that utilize gases and low shock velocities (Mach <2 in air). These experiments have the advantage of high fidelity diagnostics capable of temporally and spatially resolved velocity and density measurements. One main difficulty is setting up a specific interface profile between the two gases. While attempts have been made to do so without the aid of a solid structure (i.e., a membrane), the results are limited in the range of possible shapes and reproducibility. Membranes provide the best way to provide a deterministic initial condition. However, fragments from the membrane can interfere with the flow and instability growth, as well as the diagnostics. In this project, we focused on exploring the materials and techniques available via modern additive manufacturing (i.e., 3D printing) to test if they could address some of the shortcomings of prior membrane designs. Our goal was to find a material that would have minimal impact on our experiment while also providing us with a means to produce complex initial conditions. This report details our work to explore the range of additive manufacturing capabilities and the jet-like structures we were able to generate using three-dimensional initial conditions.

36 MATERIALS SCIENCE↗

Quantification of morphological change in materials based on image data utilizing machine learning techniques

Computed tomography (CT) resolution has become high enough to monitor morphological changes due to aging in materials in long-term applications. We explored the utility of the critic of a generative adversarial network (GAN) to automatically detect such changes. The GAN was trained with images of pristine Pharmatose, which is used as a surrogate energetic material. It is important to note that images of the material with altered morphology were only used during the test phase. The GAN-generated images visually reproduced the microstructure of Pharmatose well, although some unrealistic particle fusion was seen. Calculated morphological metrics (volume fraction, interfacial line length, and local thickness) for the synthetic images also showed good agreement with the training data, albeit with signs of mode collapse in the interfacial line length. While the critic exposed changes in particle size, it showed limited ability to distinguish images by particle shape. The detection of shape differences was also a more challenging task for the selected morphological metrics that related to energetic material performance. We further tested the critic with images of aged Pharmatose. Subtle changes due to aging are difficult for the human analyst to detect. Both critic and morphological metrics analysis showed image differentiation.

36 MATERIALS SCIENCE↗

Effect of microstructure and temperature on nuclear graphite oxidation using the 3D Random Pore Model

This work compared the 3D Random Pore Model (3D-RPM) with experimental and characterization data to systematically study the effect of nuclear graphite microstructure and air oxidation temperature. It is well known that oxidation-induced weight loss at elevated temperatures degrades graphite structure and properties; however, a fundamental understanding of the role of graphite microstructure is still unclear. In this work, three diverse grades of nuclear graphite—IG-110, NBG-18, and PCEA—were examined and tested at air oxidation temperatures of 600, 650, 700, and 750 °C following ASTM D7542. Here, the 3D-RPM reproduced the microstructure and temperature dependence of mass loss curves for these grades. For the first time, measurements and modeling were combined to show how bulk density and the amount and spatial distribution of open and closed porosity affects oxidation. IG-110 was less dense and had an open pore network that is finer and more uniformly spread, and showed fastest oxidation. PCEA porosity was less uniform and showed less oxidation, while NBG-18 was more dense, had the least fine and uniform porosity, and showed the slowest oxidation. In general, oxidation proceeds faster if open porosity is more uniformly distributed and can incrementally access closed pore surface area with more ease.

36 MATERIALS SCIENCE↗

Conserved chromatin and repetitive patterns reveal slow genome evolution in frogs

Frogs are an ecologically diverse and phylogenetically ancient group of anuran amphibians that include important vertebrate cell and developmental model systems, notably the genus Xenopus. Here we report a high-quality reference genome sequence for the western clawed frog, Xenopus tropicalis, along with draft chromosome-scale sequences of three distantly related emerging model frog species, Eleutherodactylus coqui, Engystomops pustulosus, and Hymenochirus boettgeri. Frog chromosomes have remained remarkably stable since the Mesozoic Era, with limited Robertsonian (i.e., arm-preserving) translocations and end-to-end fusions found among the smaller chromosomes. Conservation of synteny includes conservation of centromere locations, marked by centromeric tandem repeats associated with Cenp-a binding surrounded by pericentromeric LINE/L1 elements. This work explores the structure of chromosomes across frogs, using a dense meiotic linkage map for X. tropicalis and chromatin conformation capture (Hi-C) data for all species. Abundant satellite repeats occupy the unusually long (~20 megabase) terminal regions of each chromosome that coincide with high rates of recombination. Both embryonic and differentiated cells show reproducible associations of centromeric chromatin and of telomeres, reflecting a Rabl-like configuration. Our comparative analyses reveal 13 conserved ancestral anuran chromosomes from which contemporary frog genomes were constructed.

59 BASIC BIOLOGICAL SCIENCES↗

Mid-infrared trace detection with parts-per-quadrillion quantitation accuracy: Expanding frontiers of radiocarbon sensing

Detection sensitivity is a critical characteristic to consider during selection of spectroscopic techniques. However, high sensitivity alone is insufficient for spectroscopic measurements in spectrally congested regions. Two-color cavity ringdown spectroscopy (2C-CRDS), based on intra-cavity pump–probe detection, simultaneously achieves high detection sensitivity and selectivity. This combination enables mid-infrared detection of radiocarbon dioxide ( 14 CO 2 ) molecules in room-temperature CO 2 samples, with 1.4 parts-per-quadrillion (ppq, 10 − 15 ) sensitivity (average measurement precision) and 4.6-ppq quantitation accuracy (average calibrated measurement error for 21 samples from four separate trials) demonstrated on samples with 14 C/C up to ∼ 1.5 × natural abundance ( ∼ 1,800 ppq). These highly reproducible measurements, which are the most sensitive and quantitatively accurate in the mid-infrared, are accomplished despite the presence of orders-of-magnitude stronger, one-photon signals from other CO 2 isotopologues. This is a major achievement in laser spectroscopy. A room-temperature-operated, compact, and low-cost 2C-CRDS sensor for 14 CO 2 benefits a wide range of scientific fields that utilize 14 C for dating and isotope tracing, most notably atmospheric 14 CO 2 monitoring to track CO 2 emissions from fossil fuels. The 2C-CRDS technique significantly enhances the general utility of high-resolution mid-infrared detection for analytical measurements and fundamental chemical dynamics studies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The evolution of analytical techniques for multiplex analysis of protein biomarkers

Introduction: The landscape of biomarker development has evolved with advanced analytical technologies, particularly affinity- and mass spectrometry-based techniques. These advancements have deepened our understanding of disease mechanisms, enabling the development of precise diagnostic tools and personalized medicine. Protein biomarkers, which play pivotal roles in biological processes, have become invaluable in diagnosing and monitoring diseases, aided by their presence in various biological samples and the availability of established detection methods. Areas covered: This review covers the role of protein biomarkers in clinical practice, the development and dimensionality of protein biomarkers, advancements in detection technologies, a comparison of these technologies, and future directions in biomarker discovery and disease mechanism elucidation. Expert opinion: Advances in biomarker technologies have the potential to transform diagnostics and personalized treatment but face challenges such as high costs and technical complexity. Enhancing reproducibility and integrating multi-omics approaches may offer better insights. In conclusion, the field should evolve toward high-throughput, automated methods, continuously adapting research, and clinical practices.

59 BASIC BIOLOGICAL SCIENCES↗

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗

Lattice structure and dynamics of sparse molecular crystals: OsO4 and RuO4

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon calculations of bulk and molecular OsO₄ and RuO₄. The files include data from initial electronic structure and phonon calculations performed using different functionals: PBE, PBEsol, and vdW-DF-optB86b. The computed phonon frequencies are compared with Raman crystal and gas-phase frequencies from existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS data.

36 MATERIALS SCIENCE↗

The Effect of Process History on Grain Boundaries and Dislocation Substructures on Functional Properties of Nb for SRF Cavities: Plastic Formability and Microstructural Evolution. Final report

While much progress has been made in improving the performance of cavities in the past decade, reproducible performance remains elusive. This renewal of “The cost of grain boundaries on the performance of superconducting cavities” examines in further depth the interactions between forming and annealing processes and functional performance at the scale of dislocation substructure and grain boundaries. There are five tasks identified in the renewal, which are: Characterization / analysis of current cavity technology: Effect of deformation, heat treatment, surface treatments, and residual damage on cavity function (Lee and Bieler) Characterization of dislocation mechanisms in single and bicrystals (Bieler) Quantifying effects of impurities and deformation mechanisms in Nb using density functional theory calculations (Solanki) Crystal plasticity constitutive model development (Pourboghrat and Eisenlohr) Modeling and measuring thermal conductivity in thin layers (Wright)

36 MATERIALS SCIENCE↗

Characterization of Mechanical Performance of Composites Fabricated Using Innovative Carbon Fiber Wet Laid Process

Recent innovation in production of optimized nonwoven wet laid (WL) carbon fiber (CF) mats raised the question of optimal translation of the performance and isotropy into composites formed through these dry preforms. This work explores the mechanical behavior of composites produced from WL-CF mats in conjunction with the microstructure predicted through Object Oriented Finite Element Analysis (OOF). The mats used for the composites were prepared in two dispersion regimes using 25.4 mm long CF. The mixing regimes discussed in the author’s previous work, are identified as Method 1 for the traditional processing regime and Method 2 for the innovative regime that provided optimal nonwoven WL-CF mats. Composite panels from Method 2 mats showed a normalized tensile strength increase of 52% over those from Method 1 panels. Reproducibility analysis of composites made from Method 2 mats demonstrated a standard deviation of 2% in fiber weight content, 2% in tensile modulus and 9% in tensile strength, while composites made from Method 1 mats demonstrated a standard deviation of 5% in fiber weight content, 5% in tensile modulus and 17% in tensile strength. Systematic study of the microstructure and its analysis through OOF confirmed the isotropy translation of mats produced through method 2 to the composites. This study validated the hypothesis that optimal nonwoven mats lead to a well-balanced composite with optimal performance and that non-optimal nonwoven mats do not pack into a well-balanced composite.

36 MATERIALS SCIENCE↗

Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays

Characterizing and controlling the uniformity of nanoparticles is crucial for their application in science and technology because crystalline defects in the nanoparticles strongly affect their unique properties. Recently, ultra-short and ultra-bright X-ray pulses provided by X-ray free-electron lasers (XFELs) opened up the possibility of structure determination of nanometre-scale matter with Å spatial resolution. However, it is often difficult to reconstruct the 3D structural information from single-shot X-ray diffraction patterns owing to the random orientation of the particles. This report proposes an analysis approach for characterizing defects in nanoparticles using wide-angle X-ray scattering (WAXS) data from free-flying single nanoparticles. The analysis method is based on the concept of correlated X-ray scattering, in which correlations of scattered X-ray are used to recover detailed structural information. WAXS experiments of xenon nanoparticles, or clusters, were conducted at an XFEL facility in Japan by using the SPring-8 Ångstrom compact free-electron laser (SACLA). Bragg spots in the recorded single-shot X-ray diffraction patterns showed clear angular correlations, which offered significant structural information on the nanoparticles. The experimental angular correlations were reproduced by numerical simulation in which kinematical theory of diffraction was combined with geometric calculations. We also explain the diffuse scattering intensity as being due to the stacking faults in the xenon clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Grain structure and texture selection regimes in metal powder bed fusion

Additive manufacturing (AM) offers opportunities to produce complex part geometries not possible with conventional processing and in some cases even improve part performance. However, adoption has been slowed by difficulties assessing microstructure variability and there is no straightforward approach to relate processing to grain structure characteristics. In this study, datasets from AdditiveFOAM heat transport simulations of laser powder bed fusion (LPBF) are used to drive ExaCA simulations of grain structure. The GPU utilization of ExaCA and an algorithmic update for modeling melt pool overlap region solidification enabled rapid and parallel simulation across a wider range of process conditions than previously explored with cellular automata-based solidification models. A texture selection angle $θ_s$ is defined based on melt pool overlap geometry, and the range of $θ_s$ over which a commonly observed texture transition occurs in characterized AM builds was well-reproduced by ExaCA simulations over a wide range of melt pool shape, hatch spacing, and layer height. ExaCA simulations with 90 degree rotation of the scan direction on every other layer reproduced a number of trends from the AM literature including grain refinement, the dominance of layers with larger melt pools on the final grain structure, and the weakening or strengthening of texture depending on odd and even layer melt pool overlap geometry. EBSD data from a benchmark AM part is used to validate the simulated mechanism of a layer rotation-induced texture strengthening effect. Importantly, these results expand the understanding of the mechanisms for texture selection in alloys with cubic crystal symmetry and offer an approach to easily evaluate processing conditions. With this new understanding, these modeling tools will enable anticipation of previously unexpected variations in grain structure and target specific microstructures and properties.

36 MATERIALS SCIENCE↗

Metal Halide Perovskites Demonstrate Radiation Hardness and Defect Healing in Vacuum

Herein, we subject formamidinium lead iodide films to oxygen-containing gases (flowing O 2 or free diffusion of lab atmosphere), inert gases (flowing He, Ar, or N 2 ), and vacuum. Our films are irradiated by Cu Ka X-rays and held at 75 °C while X-ray diffraction is recorded. Under all gas conditions, we observe a reproducible 1.1 ± 0.5 A 3 perovskite lattice contraction from an initial unit cell volume of 256.5 ± 0.8 A 3 concurrent with continuous perovskite loss and lead iodide growth. Oxygen-containing gases increase the reaction rates without materially altering perovskite structural changes. Under the same temperature and irradiation conditions in vacuo, a self-healing reaction is observed, exhibited by a reproducible (0.9 ± 0.3 A 3 ) lattice expansion and stabilization of the perovskite. Furthermore, interactions between the perovskite, defects, and minority phases are simulated by generalized gradient approximation Perdew-Burke-Ernzerhof (GGA-PBE) density functional theory. Lattice contraction indicates an increase in the concentration of Schottky defects-pairs of formamidinium and iodine vacancies. Under irradiation in every atmospheric condition, a solid solution of Schottky defects with a concentration of several percent diffuses and precipitates forming lead iodide and consuming the defects. In the presence of ionized gases, this framework is modified to include the continual loss of formamidinium and iodine ions from the perovskite forming Schottky defects.

14 SOLAR ENERGY↗