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At least 127 records · Page 7

Molecular Evolution of the H5 and H7 Highly Pathogenic Avian Influenza Virus Haemagglutinin Cleavage Site Motif

ABSTRACT Avian influenza viruses are ubiquitous in the Anatinae subfamily of aquatic birds and occasionally spill over to poultry. Infection with low pathogenicity avian influenza viruses generally leads to subclinical or mild clinical disease. In contrast, highly pathogenic avian influenza viruses emerge from low pathogenic forms and can cause severe disease associated with extraordinarily high mortality rates. Here, we describe the natural history of avian influenza virus, with a focus on H5Nx and H7Nx subtypes, and the emergence of highly pathogenic forms; we review the biology of AIV; we examine cleavage of haemagglutinin by host cell enzymes with a particular emphasis on the biochemical properties of the proprotein convertases, and trypsin and trypsin‐like proteases; we describe mechanisms implicated in the functional evolution of the haemagglutinin cleavage site motif that leads to emergence of HPAIVs; and finally, we discuss the diversity of H5 and H7 haemagglutinin cleavage site sequence motifs. It is crucial to understand the molecular attributes that drive the emergence and evolution of HPAIVs with pandemic potential to inform risk assessments and mitigate the threat of HPAIVs to poultry and human populations.

Luczo, Jasmina M. [Australian Animal Health Labora↗

Regulation of Electron Cloud Density by Electronic Effects of Substituents to Optimize Photocatalytic H 2 Evolution of Carbon Dots

Carbon dots (CDs) have a wide light absorption range, which are promising candidates for photocatalytic water splitting H 2 evolution, but they show low activity for hydrogen evolution reaction (HER) due to the slow transfer efficiencies of photogenerated carriers. The electron cloud density of photocatalyst is essential for the separation and migration of photogenerated carriers. In this study, the effect mechanism of electron cloud density regulated by the substituents with different electronic effects on the photocatalytic HER of glucose-based CDs is clarified. CDs-SO 3 H and CDs-OH are first obtained by introducing electron-drawing group (–SO 3 H) and electron-donating group (–OH) using a tailoring post-processing strategy. Experimental results show that the H 2 yield catalyzed by CDs-SO 3 H is 89.95 µmol•g –1 in 4 h, which is about four times that of CDs, and 7.4 times that of CDs-OH. The –SO 3 H induces a much negative energy band and high electron cloud density on CDs edges, promoting the separation and transfer of photogenerated carriers; while the CDs-OH exhibits a high positive charge density and an upward energy band, hindering the surface complexation of electron-hole pairs and HER. Furthermore, this study will provide an insight into the design of CDs catalysts with efficient photocatalytic HER at a molecular level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kinetic control of phase evolution and defect-mediated recombination in AACVD-grown copper antimony sulphide thin films

Copper antimony sulphide (CAS) is a multinary chalcogenide semiconductor in which small deviations from stoichiometry can drive phase competition and strong defect-mediated modulation of optoelectronic properties. However, the systematic roles of copper precursor fraction and deposition time in governing phase evolution, off-stoichiometry, and recombination dynamics in aerosol-assisted chemical vapour deposition (AACVD)-grown undoped CAS thin films remain insufficiently understood. In this work, undoped CAS thin films were deposited by AACVD using Cu(dedtc)2 and Sb(dedtc)3 single-source precursors at 550 °C and a carrier gas flow rate of 150 sccm, while the Cu(dedtc)2 mole fraction (x = 0.15 – 0.55) and deposition time (1 – 2 hours) were systematically varied to probe how growth kinetics influence phase composition, microstructure, and defect-mediated optical properties without post-deposition annealing or extrinsic doping. Increasing copper precursor content drives phase evolution toward tetrahedrite-dominant CAS films at intermediate Cu(dedtc)2 mole fractions, with the film deposited at x = 0.35 exhibiting the strongest tetrahedrite character within the parameter space examined. The films are also copper-rich, antimony-poor, and sulphur-deficient, consistent with off-stoichiometric growth and intrinsic defect formation, plausibly including copper interstitials, Cu-on-Sb antisites, and sulphur vacancies. These growth-dependent compositional deviations are accompanied by tunable indirect optical bandgaps of approximately 1.60 – 2.18 eV and weak visible photoluminescence governed by defect-mediated recombination. Time-resolved photoluminescence reveals bi-exponential decay behaviour with lifetimes of approximately 0.1 – 3.6 ns, with emission dominated by slower donor–acceptor pair recombination and a smaller contribution from faster trap-assisted pathways. Collectively, these results establish an explicit kinetic process–structure–defect–property relationship for AACVD-grown CAS thin films and provide a growth–structure–property framework relevant to future optimization of CAS-based optoelectronic and energy materials.

36 MATERIALS SCIENCE↗

Bicarbonate is a key regulator but not a substrate for O2 evolution in Photosystem II

Abstract Photosystem II (PSII) uses light energy to oxidize water and to reduce plastoquinone in the photosynthetic electron transport chain. O 2 is produced as a byproduct. While most members of the PSII research community agree that O 2 originates from water molecules, alternative hypotheses involving bicarbonate persist in the literature. In this perspective, we provide an overview of the important roles of bicarbonate in regulating PSII activity and assembly. Further, we emphasize that biochemistry, spectroscopy, and structural biology experiments have all failed to detect bicarbonate near the active site of O 2 evolution. While thermodynamic arguments for oxygen-centered bicarbonate oxidation are valid, the claim that bicarbonate is a substrate for photosynthetic O 2 evolution is challenged.

Vinyard, David J.↗

Effects of Strain and Strain Rate on Dynamic Grain Growth and Subgrain Evolution During Plastic Deformation of an Interstitial-Free Steel at 850 ° C

Here, the effects of strain and strain rate on dynamic grain growth (DGG) and subgrain evolution are reported for an interstitial-free steel deformed at 850 ° C. Microstructures produced during tension tests at true-strain rates of 10 -4 and to 10 -3 s -1 true strains ranging from 0.02 to 0.2 were preserved following deformation. These were characterized using electron backscatter diffraction (EBSD), including the application of spherical harmonic transform indexing to produce high-angular-resolution EBSD (HR-EBSD) data. HR-EBSD data resolved the small misorientation angles of subgrain boundaries while imaging much larger data fields than possible with previously available techniques. The resulting data confirmed that steady-state flow stress is inversely proportional to the average subgrain size and that subgrain boundary misorientation angle increases with strain. The following new observations are reported. The rate of DGG increased with respect to time but decreased with respect to strain as strain rate increased. This behavior is rationalized through a simple model using separate rate parameters for the effects of time and strain. Subgrain size was not constant during steady-state deformation, but decreased slowly with increasing strain. Subgrain size distributions and subgrain boundary misorientation angle distributions were measured, and both remained approximately log-normal during steady-state deformation. Subgrain evolution demonstrated no dependence on parent grain size, crystallographic orientation, or Taylor factor. These new data suggest that steady-state flow stress is more likely controlled by the dislocation density internal to subgrains than by the spacing between subgrain boundaries.

dynamic grain growth↗

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗

Influence of Initial fabric and water-wetting on particle fracture and force chain evolution in natural silica sand

Particle fracture has a significant influence on the engineering behavior of granular materials. However, the combined influence of the initial fabric and wetting on particle fracture and force chain evolution in granular materials, particularly in sands, remains insufficiently explored in the current literature. Here, in this paper, one-dimensional (1D) confined compression experiments were conducted on dry and wet specimens, and particle-level fracture was captured using three-dimensional (3D) in-situ Synchrotron Micro-Computed Tomography (SMT). A quantitative assessment of particle fracture revealed that wet specimens, which have disturbed fabric, exhibited a higher fracture percentage in comparison to dry specimens. Complementary 3D finite element (FE) simulations were performed using dry and wet (only solid fabric was considered and the influence of pore water is not considered) sand assemblies to assess interparticle contact forces and particle-scale stress distributions within the specimens. Force chain analysis was subsequently conducted, encompassing quantification of interparticle forces, characterization of force network structures, and monitoring the dynamic evolution of force chains under different strain levels. The results show that the specimens with disturbed fabric led to a more dynamic and less persistent force network, more fabric instability, and thus more reorganization of force chain structures. In addition, the frequent rearrangement of the force network in the presence of water (with reduced inter-particle contact friction) likely exacerbates localized stress concentrations, promoting failure in previously unengaged or weakly connected particles. The results reported in this paper offer a new insight into how the initial fabric and wetting cause different fracture behavior. The findings can also pave the way for more in-depth future investigations into the mechanics governing particle fracture in granular assemblies.

Finite element analysis↗

Kernel methods for evolution of generalized parton distributions

Generalized parton distributions (GPDs) characterize the 3-dimensional structure of hadrons, combining information about their internal quark and gluon longitudinal momentum distributions and transverse position within the hadron. The dependence of GPDs on the factorization scale Q 2 allows one to connect hard exclusive processes involving GPDs at disparate energy and momentum scales, which is needed in global analyses of experimental data. Here, in this work, we explore how finite element methods can be used to construct fast and differentiable Q 2 evolution codes for GPDs in momentum space, which can be used in a machine learning framework. We show numerical benchmarks of the methods' accuracy, including a comparison to an existing evolution code from PARTONS/APFEL++, and provide a repository where the code can be accessed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Monitoring spatiotemporal evolution of fractures during hydraulic stimulations at the first EGS collab testbed using anisotropic elastic-waveform inversion

The EGS Collab project acquired continuous active-source seismic monitoring (CASSM) data before, during, and after hydraulic stimulations at the first testbed at the depth of 4850 ft (1478 m) at the Sanford Underground Research Facility in Lead, South Dakota, for monitoring fracture creation and evolution. CASSM acquisition was conducted using 24 hydrophones, 18 accelerometers, and 17 piezoelectric sources within four fracture-parallel wells and two orthogonal wells. 3D anisotropic traveltime tomography and anisotropic elastic-waveform inversion of the campaign cross-borehole seismic data show that the rock within the stimulation region is a heterogeneous horizontal transverse isotropic medium. Here we use these inversion results as the initial models and apply 3D anisotropic first-arrival traveltime tomography and 3D anisotropic elastic-waveform inversion to the CASSM data acquired after each stimulation in May, 2018 and December, 2018. We observe the spatiotemporal evolution of seismic velocities and anisotropic parameters caused by hydraulic fracture stimulations, showing the regions of rock alternation caused by hydraulic fracture stimulation.

15 GEOTHERMAL ENERGY↗

Evolution of highly multimodal Rayleigh–Taylor instabilities

Rayleigh–Taylor (RT) instabilities are important fluid instabilities that arise in inertial confinement fusion (ICF) capsule implosions, and many other contexts. Multi-mode coupling is observed in experiments and plays a substantial role in material mix from RT instabilities. In this work, we study the evolution of highly multimodal perturbations (power law distribution) that approximate those found at manufactured material interfaces. We use simulations of over 2000 different perturbations in the LANL code xRAGE to identify distinct phases in the processes of bubble growth and bubble merger which can be visualized in a 2D phase portrait with clear regimes of mode growth and decay. Our results show that the dynamic evolution of the instability strongly depends on the mode of the perturbations and mode interactions. The merger process accelerates bubble growth. A non-Markovian region and a transition of the instability from: (1) initial exponential growth to (2) linear growth and to (3) quadratic growth and asymptotic behavior, are clearly captured in the phase space. We have developed a quantitative model of bubble growth that reproduces the dynamic behavior of ensembles of perturbations. Implications for ICF capsules designed for robustness against instabilities are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Analytical simulation of meander morphology from equilibrium to long-term evolution: Impacts of channel geometry and vegetation-induced coarsening

This study introduces an innovative approach to modeling meandering river morphology, integrating and investigating the effects of geometric characteristics and vegetation-induced channel coarsening. The developed comprehensive framework combines several advanced techniques: Genetic Programming for refining the scour factor of transverse bed slope, a Leaf Area Index (LAI)-enhanced analytical model for quantifying vegetative flow resistance, and an upstream-weighted moving average method for efficient approximation of the convolution integral in meander migration calculations. The model is validated against both an idealized Kinoshita meander and a natural bend of the Tumen River (China) in equilibrium, demonstrating its robustness across diverse scales and conditions. The model's ability to simulate the long-term evolution, including cutoff events, provides valuable insight for river management strategies. The current findings demonstrate that channel geometry, particularly width-to-depth ratio, plays a dominant role in meander evolution, with wider channels prone to more complex and rapid morphological changes. Vegetation effects are most pronounced in channels with moderate width-to-depth ratios, where they can significantly influence migration rates and bed topography. A combination of channel widening and deepening, coupled with strategic vegetation management, can effectively enhance navigability while maintaining channel stability in the studied Tumen River reach. Sensitivity analyses highlight the complex interplay between hydraulic conditions, sediment characteristics, and vegetation in shaping river morphology. This research advances understanding of the multifaceted nature of meandering river systems and offers practical tools for informed decision-making in river engineering and environmental management, particularly in the context of climate change and increasing anthropogenic pressures on fluvial ecosystems.

54 ENVIRONMENTAL SCIENCES↗

Quantification of grain boundary effects on the geometrically necessary dislocation density evolution and strain hardening of polycrystalline Mg 4Al using in situ tensile testing in scanning electron microscope and HR-EBSD

In situ tensile testing in a scanning electron microscope (SEM) in conjunction with high-resolution electron backscatter diffraction (HR-EBSD) under load was used to characterize the evolution of geometrically necessary dislocation (GND) densities at individual grain boundaries as a function of applied strain in a polycrystalline Mg—4Al alloy. The increase in GND density was investigated at plastic strains of 0 %, 0.6 %, 2.2 %, 3.3 % from the area including 76 grains and correlated with (i) geometric compatibility between slip systems across grain boundaries, and (ii) plastic incompatibility. We develop expressions for the grain boundary GND density evolution as a function of plastic strain and plastic incompatibility, from which uniaxial tensile stress-strain response of polycrystalline Mg—4Al are computed and compared with experimental measurement. The findings in this study contribute to understanding the mechanisms governing the strain hardening response of single-phase polycrystalline alloys and more reliable prediction of mechanical behaviors in diverse microstructures.

Geometrically necessary dislocations↗

Twin nucleation and growth in hexagonal close-packed metals: The role of slip-mediated plasticity on twin embryo formation and evolution

Twinning is a key deformation mechanism in hexagonal close-packed (hcp) metals, which are typified by a lack of easily activated slip systems that can accommodate a general state of loading. Pragmatically, the nucleation and evolution of twin domains occurs concomitantly with slip, such that the eventual twin network is conditioned by both external and internal stresses resulting, among others, from the evolution of dislocations. However our understanding of the interplay between dislocations, and twin nucleation and stability remains limited. This work focuses on elucidating the influence of dislocation-mediated plasticity on the formation, growth, and stability of twin embryos. First, a new mesoscale spectral crystal plasticity-twinning framework is developed and used to quantify the change in the free energy landscape following the nucleation {$10\bar{1}2$} of twins in Mg. Representative twin morphologies are modeled under conditions of limited and profuse slip activity, which are emulative of small- and bulk-scale samples, respectively. Then, the driving traction profiles around twin embryos are investigated via a sharp interface approach to obtain insights into how concurrent slip-mediated plasticity can influence the growth/stabilization of nanometric twins. The driving traction profiles are further utilized to determine the stability of twin embryos post loading. The initial dislocation density in the samples, and within the different domains (i.e., twin vs. parent), is seen to have a significant effect on the twin nucleation stress. Namely, the activation of high levels of concomitant plasticity in the parent grain is seen to significantly drive the formation of nanometric twin nuclei at stresses as low as 250 MPa. Further, the sharp interface analysis reveals that profuse plasticity in the parent grain simultaneously alters the forward and back stresses, such that the magnitude/polarity of the driving tractions become increasingly favorable for nanometric twin growth when slip is active. Finally, prior plasticity in the parent grain is seen to result in favorable driving tractions for nanometric twin growth, even at applied stresses as low as ~ 100 MPa. In conclusion, these results are in stark contrast to a case without any dislocations, wherein applied stresses as high as ~ 500 MPa are necessary to grow the twin domains.

36 MATERIALS SCIENCE↗

Effects of Zn and Ca on the deformation texture evolution of Mg–Zn–Ca alloys at elevated temperatures

This work utilized crystal plasticity simulations and experimental thermo-mechanical processing to examine how Zn and Ca content affects texture evolution in Mg–Zn–Ca alloys during simulated hot rolling. Four different compositions were studied: unalloyed Mg and three Mg alloys of ZX0p50 (Mg- 0.5 wt% Zn- 0.1 wt% Ca), ZX30 (Mg-3 wt% Zn- 0.1 wt% Ca), and ZX31 (Mg-3 wt% Zn- 0.3 wt% Ca). Multi-pass Gleeble experiments simulated hot rolling using plane strain conditions. Unalloyed Mg developed a strong basal texture, while the addition of Zn and Ca significantly weakened the texture in ZX30 and ZX31; this reduction was not seen in ZX0p50. Notably, ZX31 exhibited a split basal texture aligned with the rolling direction. Crystal plasticity simulations revealed that the weaker basal texture in ZX30 and ZX31 resulted from reduced activation of basal and twinning modes compared to unalloyed Mg and Zx0p50. Increased Zn and Ca content raised the ratios of basal to pyramidal critical resolved sheer stress (CRSS) and twin to pyramidal CRSS, enhancing pyramidal slip activity and weakening the basal texture. Extension twinning played a critical role in texture development during the first deformation pass. In unalloyed Mg and ZX0p50, twinning led to a strong basal texture, while ZX30 and ZX31 had weak basal textures that increased only slightly with further deformation. The split basal poles simulated in ZX31 were consistent with the experimental findings, highlighting the interplay between alloy composition and texture evolution.

Crystal plasticity finite element↗

Residual strain and microstructure evolution in 316L stainless steel fabricated by hybrid additive/subtractive manufacturing

The extreme thermal gradients in additive manufacturing (AM) result in residual strains. Subsequent machining operations can relieve the AM strains but can introduce additional strains. AM and machining on the same platform, also called interleaving, during hybrid manufacturing has been shown to improve productivity. However, the impacts of these operations on the resulting residual strains are not well understood. In this investigation, neutron diffraction was used to measure residual strains in hybrid manufactured 316L stainless steel where blown-powder laser directed energy deposition (DED), and machining operations were interleaved in 1-inch intervals. We observe that the dominant texture developed during AM, resulting from different spot sizes and deposition parameters, significantly affects residual strain evolution. A dominant <011> texture along the build direction does not show any strain localization during interleaved deposition and machining whereas a dominant <001> texture shows strong tensile strain localization consistent with the pauses for machining at the end of AM step. Using coolant during machining can further alter the residual strain evolution. Our work shows that a combination of AM parameters and machining strategy can be used to influence the nature and magnitude of residual strains in components fabricated using convergent manufacturing technologies.

Hybrid manufacturing↗

Influence of implantation temperature and He implantation-induced defects on morphological evolution of co-deposited Cu-Mo nanocomposites

Here, we investigate the effect of high-temperature helium (He) implantation on microstructural evolution in physical-vapor-co-deposited nanocomposite thin films of copper (Cu) and molybdenum (Mo). The microstructure morphologies of He-implanted and He-free domains are characterized using transmission electron microscopy and statistical analysis. High implantation temperatures (500°C and 750°C) lead to coarsening of Cu and Mo domains and their eventual reorientation. The microstructure evolution in He-implanted and He-free domains is comparable, indicating that implantation-induced defects do not accelerate the coarsening of the nanocomposite as compared to annealing alone. This observation contrasts with previously reported effects of implantation-induced defects on single-phase nanocrystalline metals, which include enhancement of grain growth by increasing self-diffusivity or its inhibition by pinning of grain boundaries.

36 MATERIALS SCIENCE↗

Porosity, swelling, and composition evolution in high-burnup monolithic U-Mo fuel

The microstructural progression of very high-burnup (>8 × 10 21 fissions/cm 3 ) monolithic uranium-molybdenum (U-10wt.%Mo) was analyzed, providing crucial insights into the behavior of post-recrystallized nuclear fuel, where scant data exists. Three focused ion beam cuboids sourced from a fuel plate with varying local burnups of 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 were characterized. The porosity and composition of the samples were evaluated to characterize the evolution of the microstructure as a function of fission density and different locations on the fuel plate, while simultaneously isolating plate-specific parameters such as Zr diffusion barrier thickness, hot-isostatic-pressing conditions, enrichment, and reactor conditions. The porosity was segmented, and the three-dimensional distribution of the porosity was extrapolated from the two-dimensional segmentation. The composition was assessed and quantified using energy-dispersive X-ray spectroscopy areal mapping. The porosity fraction increased as a function of the burnup from 27.77±0.51, 35.12±1.54, and 37.71±0.44 % for 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 , respectively. When compared to literature, the porosity volume fraction plateaus at burnups greater than 6 × 10 21 fissions/cm 3 , while the pore size grows linearly as a function of fission density. The number of large pores increased in number density as a function of burnup, while the smallest pores (<0.3 µm) increased up to 9.05 × 10 21 fissions/cm 3 , followed by a decrease at 9.36 × 10 21 fissions/cm 3 . The delamination and cracking in the fuel plate propagated through an interconnected porosity sublayer identified ∼5 µm from the diffusion barrier. The local swelling of the specimens was within or near the prediction bounds of the Robinson-Williams model for local swelling. The fission products, strontium, barium, cerium, and cesium, precipitated into the pores, while neodymium accumulated adjacent to the pores. Furthermore, these findings have direct implications for the development of fuel performance codes and the accurate documentation of the microstructure evolution in high burnup U-Mo, thus enhancing the safety and efficiency of nuclear fuel usage.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Helium co-implantation effects on dislocation loop evolution during in situ ion irradiations of a novel additive-manufactured Fe-9Cr steel alloy

This study examines the impact of helium injection rate on dislocation loop evolution during ion irradiation of a novel, additively manufactured (AM) 9Cr reduced-activation ferritic/martensitic (RAFM) steel. Through in situ transmission electron microscopy ion irradiations and post-irradiation characterization, the effects of simultaneous 1 MeV Kr²⁺ and 12 keV He⁺ ion irradiation at 400°C to 5 dpa with varying helium levels were examined. The findings reveal that helium co-injection significantly increases dislocation loop density, primarily through the formation of small defect features exhibiting contrast and projected morphologies consistent with a⟨100⟩ loops (∼1 nm), while suppressing larger a/2⟨111⟩ loops. The findings underscore the complex interplay among continuously increasing helium content, temperature, and alloy composition in the evolution of dislocation loops under irradiation in RAFM steels. The study highlights the need for further investigation into helium-mediated mechanisms, such as proposed interactions between self-interstitial atoms and helium atoms, to enhance the performance of RAFM steels in advanced nuclear reactors.

ANA2↗