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At least 271 records · Page 15

Structural and Biophysical Properties of a [4Fe-4S] Ferredoxin-Like Protein from Synechocystis sp. PCC 6803 with a Unique Two Domain Structure

Electron carrier proteins (ECPs), binding iron-sulfur clusters, are vital components within the intricate network of metabolic and photosynthetic reactions. They play a crucial role in the distribution of reducing equivalents. In Synechocystis sp. PCC 6803, the ECP network includes at least nine ferredoxins. Previous research, including global expression analyses and protein binding studies, has offered initial insights into the functional roles of individual ferredoxins within this network. This study primarily focuses on Ferredoxin 9 (slr2059). Through sequence analysis and computational modeling, Ferredoxin 9 emerges as a unique ECP with a distinctive two-domain architecture. It consists of a C-terminal iron-sulfur binding domain and an N-terminal domain with homology to Nil-domain proteins, connected by a structurally rigid 4-amino acid linker. Notably, in contrast to canonical [2Fe-2S] ferredoxins exemplified by PetF (ssl0020), which feature highly acidic surfaces facilitating electron transfer with photosystem I reaction centers, models of Ferredoxin 9 reveal a more neutral to basic protein surface. Using a combination of electron paramagnetic resonance spectroscopy and square-wave voltammetry on heterologously produced Ferredoxin 9, this study demonstrates that the protein coordinates 2x[4Fe-4S]2+/1+ redox-active and magnetically interacting clusters, with measured redox potentials of -420 +/- 9 mV and -516 +/- 10 mV vs SHE. A more in-depth analysis of Fdx9's unique structure and protein sequence suggests that this type of Nil-2[4Fe-4S] multi-domain ferredoxin is well conserved in cyanobacteria, bearing structural similarities to proteins involved in homocysteine synthesis in methanogens.

cyanobacteria↗

Pyrrophens: Pyrrole-Based Hexadentate Ligands Tailor-Made for Uranyl (UO 2 2+ ) Coordination and Molecular Recognition

Derivatives of a novel pyrrole-containing Schiff base ligand system (called “pyrrophen”) are presented which feature substituted phenylene linkers (R 1 = R 2 = H (H 2 L 1 ); R 1 = R 2 = CH 3 (H 2 L 2 )) and a binding pocket modeled after macrocyclic species. These ligands bind neutral CH 3 OH in the solid state through pyrrolic hydrogen-bonding. Here, the interaction of the uranyl cation (UO 2 2+ ) and H 2 L 1–2 yields planar hexagonal bipyramdial uranyl complexes, while the Cu 2+ and Zn 2+ complexes were found to self-assemble as dinuclear helicate complexes (M 2 L 2 ) with H 2 L 1 under identical conditions. The favorable binding of UO 2 2+ over Zn 2+ provides insight into the molecular recognition of uranyl over other metal species. Structural features of these complexes are examined with special attention to features of the UO 2 2+ coordination environment which distinguish them from other related salophen and porphyrinoid complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrocatalytic Reductive Amination of Aldehydes and Ketones with Aqueous Nitrite

The electrocatalytic utilization of oxidized nitrogen waste for C–N coupling chemistry is an exciting research area with great potential to be adopted as a sustainable method for generation of organonitrogen molecules. The most widely used C–N coupling reaction is reductive amination. In this work, we develop an alternative electrochemical reductive amination reaction that can proceed in neutral aqueous electrolyte with nitrite as the nitrogenous reactant and via an oxime intermediate. We develop a selection criterion for nitrite reduction electrocatalysts suited for oxime electrosynthesis and, in doing so, find Pd to be a highly efficient catalyst for this reaction, reaching an oxime Faradaic efficiency of 82% at −0.21 V vs the reversible hydrogen electrode. The aliphatic or aromatic structure of the carbonyl reactant impacts the efficacy of the catalyst, with aromatic substrates leading to suppressed oxime formation and detrimental reduction of the carbonyl to the alcohol. We developed a Pb/PbO electrocatalyst that selectively performs oxime reduction in the neutral aqueous electrolyte. With acetone as a model substrate, we demonstrate an efficient one-pot, two-step electrochemical reaction for the conversion of acetone to isopropyl amine with 85% yield and 50% global Faradaic efficiency.

catalysts↗

Moiréless correlations in ABCA graphene

Atomically thin van der Waals materials stacked with an interlayer twist have proven to be an excellent platform toward achieving gate-tunable correlated phenomena linked to the formation of flat electronic bands. In this work we demonstrate the formation of emergent correlated phases in multilayer rhombohedral graphene––a simple material that also exhibits a flat electronic band edge but without the need of having a moiré superlattice induced by twisted van der Waals layers. We show that two layers of bilayer graphene that are twisted by an arbitrary tiny angle host large (micrometer-scale) regions of uniform rhombohedral four-layer (ABCA) graphene that can be independently studied. Scanning tunneling spectroscopy reveals that ABCA graphene hosts an unprecedentedly sharp van Hove singularity of 3–5-meV half-width. We demonstrate that when this van Hove singularity straddles the Fermi level, a correlated many-body gap emerges with peak-to-peak value of 9.5 meV at charge neutrality. Mean-field theoretical calculations for model with short-ranged interactions indicate that two primary candidates for the appearance of this broken symmetry state are a charge-transfer excitonic insulator and a ferrimagnet. Finally, we show that ABCA graphene hosts surface topological helical edge states at natural interfaces with ABAB graphene which can be turned on and off with gate voltage, implying that small-angle twisted double-bilayer graphene is an ideal programmable topological quantum material.

42 ENGINEERING↗

Ion heating in the PISCES-RF liquid-cooled high-power, steady-state, helicon plasma device

Radio frequency (RF) driven helicon plasma sources are commonly used for their ability to produce high-density argon plasmas ( n > 10 19 m -3 ) at relatively moderate powers (typical RF power < 2 kW). Typical electron temperatures are <10 eV and typical ion temperatures are <0.6 eV. A newly designed helicon antenna assembly (with concentric, double-layered, fully liquid-cooled RF-transparent windows) operates in steady-state at RF powers up to 10 kW. We report on the dependence of argon plasma density, electron temperature and ion temperature on RF power. At 10 kW, ion temperatures >2 eV in argon plasmas are measured with laser induced fluorescence, which is consistent with a simple volume averaged 0D power balance model. 1D Monte Carlo simulations of the neutral density profile for these plasma conditions show strong neutral depletion near the core and predict neutral temperatures well above room temperatures. The plasmas created in this high-power helicon source (when light ions are employed) are ideally suited for fusion divertor plasma-material interaction studies and negative ion production for neutral beams.

Physics↗

On the very high energy confinement observed in super H-mode DIII-D experiments

Analysis of recent super H-mode experiments on DIII-D shows that high rotation, not high pedestal, plays the essential role in achieving very high confinement H 98y2 >1.5. Very high confinement is reached early on in the H-mode phase of these discharges, when the pedestal is still very low, but after the toroidal rotation has already built-up to very high levels in the core. As the discharge evolves, the rotation drops, and so does the energy confinement, despite a sustained very high-pressure pedestal. During this evolution, the confinement quality is linearly correlated with the core toroidal rotation, which varies according to different levels of injected neutral beam torque per particle. Core transport modeling shows that the contribution from rotation in the E×B shear is responsible for confinement quality significantly in excess of standard H-mode (H 98y2 ~1).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Improved modeling of the solid-to-plasma transition of polystyrene ablator for laser direct-drive inertial confinement fusion hydrocodes

We report that the target performance of laser direct-drive inertial confinement fusion (ICF) can be limited by the development of hydrodynamic instabilities resulting from the nonhomegeneous laser absorption at the target surface, i.e., the laser imprint on the ablator. To understand and describe the formation of these instabilities, the early ablator evolution during the laser irradiation should be considered. In this work, an improved modeling of the solid-to-plasma transition of a polystyrene ablator for laser direct-drive ICF is proposed. This model is devoted to be implemented in hydrocodes dedicated to ICF which generally assume an initial plasma state. The present approach consists of the two-temperature model coupled to the electron, ion and neutral dynamics including the chemical fragmentation of polystyrene. The solid-to-plasma transition is shown to significantly influence the temporal evolution of both free electron density and temperatures, which can lead to different shock formation and propagation compared with an initial plasma state. The influence of the solid-to-plasma transition on the shock dynamics is evidenced by considering the scaling law of the pressure with respect to the laser intensity. The ablator transition is shown to modify the scaling law exponent compared with an initial plasma state.

36 MATERIALS SCIENCE↗

Global particle buildup simulations with gas puff scan: application to WEST discharge

This paper deals with the distribution of sources, transport, and exhaust of particles in a tokamak. Knowledge and understanding of all the physical phenomena involved in the global particle buildup are necessary to study and predict density regimes and subsequently to develop optimized scenarios for tokamak operation in order to control heat and particle exhaust. Neutral particles and their interactions with plasma are central in this perspective. This paper discusses the impact of varying the intensity of particle fueling in 2D transport simulations of a WEST discharge. Simulations are performed with an updated version of SOLEDGE-HDG that allows a more realistic transport of neutrals using a self-consistent diffusive model based on charge exchange and ionization processes. New code capabilities allow the entire WEST poloidal cross section to be simulated in a realistic configuration for both geometry and the range of control parameters. A gas puff scan illustrates the main features of the sheath-limited, high-recycling, and detached regimes, such as the buildup of the temperature gradient and the pressure drop in the scrape-off layer (SOL), the target temperature falling to 1 eV, and the ionization source moving away from the targets, as well as the particle flux rollover. A crude estimate of wall erosion is also provided, showing the respective role of each plasma wall component in each of these regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

On the very high energy confinement observed in super H-mode DIII-D experiments

Analysis of recent super H-mode experiments on DIII-D shows that high rotation, not high pedestal, plays the essential role in achieving very high confinement H98y2 > 1.5. Very high confinement is reached early on in the H-mode phase of these discharges, when the pedestal is still very low, but after the toroidal rotation has already built-up to very high levels in the core. As the discharge evolves, the rotation drops, and so does the energy confinement, despite a sustained very high pressure pedestal. During this evolution, the confinement quality is linearly correlated with the core toroidal rotation, which varies according to different levels of injected neutral beam torque per particle. Core transport modeling shows that the contribution from rotation in the E×B shear is responsible for confinement quality significantly in excess of standard H-mode (H98y2 ∼ 1).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Initial Development of Fusion Magnet Simulation Capabilities for Performance and Safety Evaluation Using the MOOSE Framework

Fusion energy holds the promise of being a transformative technology as a carbon-neutral, sustainable source of energy. Whole device modeling and the development of fusion digital twins will be increasingly important for emerging fusion device concepts at both national laboratories and within the commercial fusion industry. However, meeting the challenge of whole device modeling of fusion energy devices requires robust, multiphysics, multiscale modeling and simulation technologies capable of running on large-scale supercomputers. Detailed analysis of individual systems at-scale is also required to ensure safe and efficient operation as well as provide the safety basis for future device designs and licensing activities. In a tokamak, toroidal and poloidal magnets confine and shape the fusion plasma to promote the fusion reaction. High plasma temperatures and high magnetic field requirements in modern design concepts (leading to high amounts of energy stored within each magnet) impose electrical, thermal, and mechanical loads on the magnet components, which in turn impacts the safety considerations of the magnet and their supporting systems. Idaho National Laboratory (INL) has a history of working in this space, including development and benchmarking of the Magnetic System Circuitry Analysis Program (MSCAP) and Magnet Arcing (MAGARC) codes to study magnet quench events; notably, MAGARC was used to study quenching during the ITER Engineering Design Activity. However, these legacy codes and capabilities are not parallel and scalable, and new tools are required for future advances in this area, which leads to the INL-developed Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Developed originally for fission reactor systems under United States Department of Energy, Office of Nuclear Energy modeling and simulation programs, the MOOSE framework has been well-suited to multiscale, multiphysics modeling and simulation needs for nuclear systems. The framework is open-source, well-tested, under continuous development and deployment, and developed to a Nuclear Quality Assurance, Level 1 software quality standard. MOOSE has also been used in the fusion space previously in several projects: INL’s Tritium Migration Analysis Program, Version 8 (TMAP8) for tritium migration, UK Atomic Energy Authority’s A Unified Resource for OpenMC (fusion) Reactor Applications (AURORA) code for fusion thermo-mechanical and neutronics analysis, and Argonne National Laboratory’s Cardinal for high-fidelity computational fluid dynamics and neutronics. However, to model superconducting magnets, several MOOSE enhancements are required: additions to the current MOOSE electromagnetic capabilities, new material libraries for superconductors of interest (such as YBCO), as well as fusion-specific models for thermo-mechanics. This talk will discuss initial development activities to build these capabilities in MOOSE, focusing on initial validation and benchmarking activities. Proposed coupling workflows and future work to support the simulation of fusion magnets and magnet structural assemblies for performance and safety evaluation in MOOSE will also be discussed.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Colloidal immobilized protein based on stable colloid of TiO 2 nanoparticles at neutral pH for protein microarray

A stable colloid of titanium dioxide nanoparticles was specially prepared at neutral pH so that horse radish peroxidase as a model protein can interact and be immobilized with colloidal titanium dioxide nanoparticles, while usually titanium dioxide colloid is only stable at acidic condition. Colloidal immobilized peroxidase based on titanium dioxide nanoparticles at neutral pH were highly active and stably dispersible in aqueous solution. The resulting colloidal immobilized peroxidase can be readily printed using a standard microarray printer for facile fabrication of protein microarrays. After printing, the colloidal immobilized protein formed uniform membrane of proteinated nanoparticles with 3-dimensional nanoconfiguration. Finally, the protein microarray sensitivity based on peroxidase-titanium dioxide nanoparticles was nearly 20 times as high as that using conventional technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

1D model of SOL with self consistent calculation of non-coronalradiation and applications to shallow field line angles

A 1D model of the scrape off layer (SOL) is created with a physics based calculation of the impurity radiation and the inclusion of the perpendicular heat flux q ⊥ compared to previous 1D models. The calculation of the impurity radiation includes the addition of a model using parallel and perpendicular motion to calculate the impurity confinement time τ and the inclusion of charge exchange between neutral hydrogen and impurity ions. Reasonable agreement is found between the model and the 2D fluid code SOLPS-ITER. Additionally, an improvement is shown over the constant τ used in previous works The model is used to examine the effects of shallow field line angles at ITER levels of parallel heat flux (q || ). A large increase in radiation results in an increase in the upstream parallel heat flux which can still be in detachment at shallow field line angles for both q ⊥ and the calculated τ for traditional impurities (argon and nitrogen) as well as boron. The physics behind this increase in radiation at shallow field line angles is shown to be a decrease in τ and a change in the temperature profile with the inclusion of q ⊥ .

ITER↗

Immunization of cows with HIV envelope trimers generates broadly neutralizing antibodies to the V2-apex from the ultralong CDRH3 repertoire

The generation of broadly neutralizing antibodies (bnAbs) to conserved epitopes on HIV Envelope (Env) is one of the cornerstones of HIV vaccine research. The animal models commonly used for HIV do not reliably produce a potent broadly neutralizing serum antibody response, with the exception of cows. Cows have previously produced a CD4 binding site response by homologous prime and boosting with a native-like Env trimer. In small animal models, other engineered immunogens were shown to focus antibody responses to the bnAb V2-apex region of Env. Here, we immunized two groups of cows (n = 4) with two regimens of V2-apex focusing Env immunogens to investigate whether antibody responses could be generated to the V2-apex on Env. Group 1 was immunized with chimpanzee simian immunodeficiency virus (SIV)-Env trimer that shares its V2-apex with HIV, followed by immunization with C108, a V2-apex focusing immunogen, and finally boosted with a cross-clade native-like trimer cocktail. Group 2 was immunized with HIV C108 Env trimer followed by the same HIV trimer cocktail as Group 1. Longitudinal serum analysis showed that one cow in each group developed serum neutralizing antibody responses to the V2-apex. Eight and 11 bnAbs were isolated from Group 1 and Group 2 cows, respectively, and showed moderate breadth and potency. Potent and broad responses in this study developed much later than previous cow immunizations that elicited CD4bs bnAbs responses and required several different immunogens. All isolated bnAbs were derived from the ultralong CDRH3 repertoire. The finding that cow antibodies can target more than one broadly neutralizing epitope on the HIV surface reveals the generality of elongated structures for the recognition of highly glycosylated proteins. The exclusive isolation of ultralong CDRH3 bnAbs, despite only comprising a small percent of the cow repertoire, suggests these antibodies outcompete the long and short CDRH3 antibodies during the bnAb response.

Microbiology↗

Search for pair-produced scalar and vector leptoquarks decaying into third-generation quarks and first- or second-generation leptons in $pp$ collisions with the ATLAS detector

A search for pair-produced scalar and vector leptoquarks decaying into quarks and leptons of different generations is presented. It uses the full LHC Run 2 (2015–2018) data set of 139 fb -1 collected with the ATLAS detector in proton–proton collisions at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV. Scalar leptoquarks with charge -(1/3)$e$ as well as scalar and vector leptoquarks with charge +(2/3)$e$ are considered. All possible decays of the pair-produced leptoquarks into quarks of the third generation ($t, b$) and charged or neutral leptons of the first or second generation ($e, μ, ν$) with exactly one electron or muon in the final state are investigated. No significant deviations from the Standard Model expectation are observed. Upper limits on the production cross-section are provided for eight models as a function of the leptoquark mass and the branching ratio of the leptoquark into the charged or neutral lepton. In addition, lower limits on the leptoquark masses are derived for all models across a range of branching ratios. Two of these models have the goal of providing an explanation for the recent $B$-anomalies. In both models, a vector leptoquark decays into charged and neutral leptons of the second generation with a similar branching fraction. Lower limits of 1980 GeV and 1710 GeV are set on the leptoquark mass for these two models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Particle-based modelling of axisymmetric tandem mirror devices

In this work, we describe the use of a 1D-2V quasi-neutral hybrid electrostatic PIC with Monte-Carlo Coulomb collisions and non-uniform magnetic field to model the parallel transport and confinement in an axisymmetric tandem mirror device. End-plugs, based on simple-mirrors, are positioned at each end of the device and fueled with neutral beams (25 and 100 keV) to produce a sloshing ion population and increase the density of the end-plugs relative to the central cell. Results show the formation of a potential difference barrier between the central cell and the end-plugs. This potential confines a large fraction of the low energy thermal ions in the central cell which would otherwise be lost in a simple mirror, demonstrating the advantage of the beam-driven tandem mirror configuration relative to simple mirrors. In addition, we explore the effect of end-plug electron temperature on the confinement time of the device and compare it with theoretical estimates. Finally, we discuss the limitations of the code in its present form and describe the next logical steps to improve its predictive capability such as a fully nonlinear Fokker–Planck collision operator, multiply nested flux surface solutions and modeling the exhaust region up to the wall.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Search for higgsinos decaying to two Higgs bosons and missing transverse momentum in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

Results are presented from a search for physics beyond the standard model in proton-proton collisions at $ \sqrt{s} $ = 13 TeV in channels with two Higgs bosons, each decaying via the process H → b$ \overline{\mathrm{b}} $, and large missing transverse momentum. The search uses a data sample corresponding to an integrated luminosity of 137 fb$^{−1}$ collected by the CMS experiment at the CERN LHC. The search is motivated by models of supersymmetry that predict the production of neutralinos, the neutral partners of the electroweak gauge and Higgs bosons. The observed event yields in the signal regions are found to be consistent with the standard model background expectations. The results are interpreted using simplified models of supersymmetry. For the electroweak production of nearly mass-degenerate higgsinos, each of whose decay chains yields a neutralino $ \left({\overset{\sim }{\upchi}}_1^0\right) $ that in turn decays to a massless goldstino and a Higgs boson, $ \left({\overset{\sim }{\upchi}}_1^0\right) $ masses in the range 175 to 1025 GeV are excluded at 95% confidence level. For the strong production of gluino pairs decaying via a slightly lighter $ \left({\overset{\sim }{\upchi}}_2^0\right) $ to H and a light $ \left({\overset{\sim }{\upchi}}_1^0\right) $, gluino masses below 2330 GeV are excluded.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DG-IMEX method for a two-moment model for radiation transport in the $\mathscr{O}$($v$/$c$) limit

Here, we consider neutral particle systems described by moments of a phase-space density and propose a realizability-preserving numerical method to evolve a spectral two-moment model for particles interacting with a background fluid moving with nonrelativistic velocities. The system of nonlinear moment equations, with special relativistic corrections to $\mathscr{O}$($v$/$c$), expresses a balance between phase-space advection and collisions and includes velocity-dependent terms that account for spatial advection, Doppler shift, and angular aberration. The model is conservative for the correct $\mathscr{O}$($v$/$c$) Eulerian-frame number density and is consistent, to $\mathscr{O}$($v$/$c$), with Eulerian-frame energy and momentum conservation. This model is closely related to the one promoted by Lowrie et al. and similar to models currently used to study transport phenomena in large-scale simulations of astrophysical environments. The proposed numerical method is designed to preserve moment realizability, which guarantees that the moments correspond to a nonnegative phase-space density. The realizability-preserving scheme consists of the following key components: (i) a strong stability-preserving implicit-explicit (IMEX) time-integration method; (ii) a discontinuous Galerkin (DG) phase-space discretization with carefully constructed numerical uxes; (iii) a realizability-preserving implicit collision update; and(iv) a realizability-enforcing limiter. In time integration, nonlinearity of the moment model necessitates solution of nonlinear equations, which we formulate as fixed-point problems and solve with tailored iterative solvers that preserve moment realizability with guaranteed global convergence. We also analyze the simultaneous Eulerian-frame number and energy conservation properties of the semi-discrete DG scheme and propose a "spectral redistribution" scheme that promotes Eulerian-frame energy conservation. Through numerical experiments, we demonstrate the accuracy and robustness of this DG-IMEX method and investigate its Eulerian-frame energy conservation properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

K-shell radiation and bright spot characteristics of high-energy-density Fe-Cr-Ni plasmas influenced by X-pinch load geometry

K-shell radiation is diagnostically advantageous for the study of high-energy-density plasmas. Here, the current work investigates the influence of load geometry on K-shell x-rays in Z-pinch plasmas produced on the 1-MA Zebra generator. Stainless steel (Fe: 69%, Cr: 20%, Ni: 9%) X-pinch wire loads are fielded with an interwire angle of 31° (small-angle) or 62.5° (large-angle), respectively and studied using various x-ray diode, imaging, and spectroscopic diagnostics. The large-angle geometry produced large, individual x-ray-emitting bright spots (> 3 keV) at the wire cross-point averaging areas ≥ 1 mm 2 , with noteworthy soft x-ray (> 0.75 keV) bursts and radiation yields ≤ 14.6 kJ. The small-angle geometry produced multiple x-ray-emitting bright spots extending the pinch axis with smaller average sizes (≤ 0.5 mm 2 ), consistent with stronger current, increased radiation yield (≥ 15.5 kJ), and notable hard x-ray (> 9 keV) bursts, which peak with largest cumulative bright spot size. Spectroscopic analysis is performed with non-LTE collisional-radiative modeling, indicating a cold, nonthermal plasma region radiating from neutral to Ne-like ions, a hot, thermal region radiating from Fe and Cr He- and Li-like ions, and an intermediate region radiating Kα satellites from Li-like to O-like ions. Modeling of the nonthermal and satellite features imply a fractional hot electron abundance ~0.1% and ~0.5% for large- and small-angle geometries, respectively. Relative intensity analysis is performed on Heα and Kα lines, revealing intensity ratios that deviate from the original wire composition. Optical depth estimates allude to optically thick, thermal K-shell plasmas with densities consistent with non-LTE modeling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗