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At least 1,081 records · Page 60

Capsular polysaccharide correlates with immune response to the human gut microbe Ruminococcus gnavus

Active inflammatory bowel disease (IBD) often coincides with increases of Ruminococcus gnavus, a gut microbe found in nearly everyone. It was not known how, or if, this correlation contributed to disease. We investigated clinical isolates of R. gnavus to identify molecular mechanisms that would link R. gnavus to inflammation. Here, we show that only some isolates of R. gnavus produce a capsular polysaccharide that promotes a tolerogenic immune response, whereas isolates lacking functional capsule biosynthetic genes elicit robust proinflammatory responses in vitro. Germ-free mice colonized with an isolate of R. gnavus lacking a capsule show increased measures of gut inflammation compared to those colonized with an encapsulated isolate in vivo. These observations in the context of our earlier identification of an inflammatory cell-wall polysaccharide reveal how some strains of R. gnavus could drive the inflammatory responses that characterize IBD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetic phase diagram of a two-orbital model for bilayer nickelates with varying doping

Motivated by the recently discovered high-T c bilayer nickelate superconductor La 3⁢ Ni 2 ⁢O 7 , we comprehensively research a bilayer 2×2×2 cluster for different electronic densities n by using the Lanczos method. We also employ the random-phase approximation to quantify the first magnetic instability with increasing Hubbard coupling strength, also varying n. Based on the spin structure factor S(q), we have obtained a rich magnetic phase diagram in the plane defined by n and U/W, at fixed Hund coupling, where U is the Hubbard strength and W the bandwidth. We have observed numerous states, such as A-AFM, Stripes, G-AFM, and C-AFM. At half-filling, n=2 (two electrons per Ni site, corresponding to N=16 electrons), the canonical superexchange interaction leads to a robust G-AFM state (π,π,π) with antiferromagnetic couplings both in-plane and between layers. By increasing or decreasing electronic densities, ferromagnetic tendencies emerge from the “half-empty” and “half-full” mechanisms, leading to many other interesting magnetic tendencies. In addition, the spin-spin correlations become weaker both in the hole or electron doping regions compared with half-filling. At n=1.5 (or N=12), density corresponding to La 3 ⁢Ni 2 ⁢O 7 , we obtained the “Stripe 2” ground state (antiferromagnetic coupling in one in-plane direction, ferromagnetic coupling in the other, and antiferromagnetic coupling along the z axis) in the 2×2×2 cluster. In addition, we obtained a much stronger AFM coupling along the z axis than the magnetic coupling in the xy plane. The random-phase approximation calculations with varying n give very similar results as Lanczos, even though both techniques are based on quite different procedures. Additionally, a state with q/π=(0.6,0.6,1) close to the E-phase wavevector is found in our RPA calculations by slightly reducing the filling to n=1.25, possibly responsible for the E-phase SDW recently observed in experiments. In conclusion, our predictions can be tested by chemically doping La 3 ⁢Ni 2 ⁢O 7 .

36 MATERIALS SCIENCE↗

Nondiffractive beam shaping for enhanced optothermal control in metal additive manufacturing

High thermal gradients and complex melt pool instabilities involved in powder bed fusion–based metal additive manufacturing using focused Gaussian-shaped beams often lead to high porosity, poor morphological quality, and degraded mechanical performance. We show here that Bessel beams offer unprecedented control over the spatiotemporal evolution of the melt pool in stainless steel (SS 316L) in comparison to Gaussian beams. Notably, the nondiffractive nature of Bessel beams enables greater tolerance for focal plane positioning during 3D printing. We also demonstrate that Bessel beams significantly reduce the propensity for keyhole formation across a broad scan parameter space. High-speed imaging of the melt pool evolution and solidification dynamics reveals a unique mechanism where Bessel beams stabilize the melt pool turbulence and increase the time for melt pool solidification, owing to reduced thermal gradients. Consequently, we observe a distinctively improved combination of high density, reduced surface roughness, and robust tensile properties in 3D-printed test structures.

36 MATERIALS SCIENCE↗

Evaluation of Engineered Form MOFs CaSDB and HKUST-1

Idaho National Laboratory (INL) and Pacific Northwest National Laboratory (PNNL) have studied different sorbents for the purpose of separating krypton (Kr) and xenon (Xe). PNNL has researched various metal-organic frameworks (MOFs) that have characteristics theoretically suitable for the separation. Based on computational analysis, PNNL chose Calcium–4,4’–sulfonyl dibenzoate (CaSDB) and Hong Kong University of Science and Technology MOF1 (HKUST–1). The raw MOFs are supplied in a powder form and must be incorporated into a robust engineered form to be viable for gas separation. In 2016, PNNL produced an engineered form of CaSDB by compressing and grinding the raw MOF material. This form was sent to INL for adsorption testing. Gentle mechanical agitation of the compressed form produced a large amount of powder, resulting in the conclusion that the form was not viable for the application. In 2019, INL successfully produced two engineered forms, CaSDB–EF1 and HKUST–EF2, by incorporating the active MOF powders into a polyacrylonitrile (PAN) binder. PNNL also produced two engineered forms, CaSDB–10pmma and HKUST–10pmma, by using polymethyl methacrylate (PMMA) as a binder. Surface area analysis indicated that the forms could be viable for separations in which the CaSDB–EF1 retained 84% of the raw CaSDB surface area and CaSDB–10pmma retained 48%. HKUST–EF2 retained all the raw HKUST–1 surface area, whereas HKUST–10pmma retained only 28%. Mechanical stability testing demonstrated that the PMMA forms formed a fine powder whereas, the PAN forms did not. In general, adsorption testing showed that CaSDB–10pmma had a lower Xe breakthrough capacity than CaSDB–EF1, but a higher saturation capacity at both room temperature and at 253 K. The CaSDB MOF was intended to be used as a room temperature sorbent to capture Xe. However, both CaSDB engineered forms displayed relatively short initial break through times. Reduced temperature increased the Xe capacity of both engineered forms. HKUST–1 was expected to be effective only at sub-zero temperatures. At 195 K, HKUST–10pmma had an initial Xe breakthrough capacity of 119 mmol/ kg, compared to HKUST–EF2 at 339 mmol/ kg. The saturation capacities were 275 and 383 mmol/ kg, respectively. HKUST–10ppm also had a lower Kr capacity of 1.7 mmol/kg, whereas the HKUST–EF had a Kr capacity of 3 mmol/ kg. Test results indicate that the PAN engineered forms are a more suitable choice for the complete separation of Xe and Kr, due to the increase in initial breakthrough capacity. CaSDB allows rapid breakthrough of Kr and Xe regardless of the type of engineered form. At 253 K, it is more viable, but is still not the most effective sorbent. HKUST–EF2 demonstrated viability for Xe capture at 195 K, which may merit further study, however it may be cost prohibitive.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Design and Performance Improvements of the Prototype Open Core Flywheel Energy Storage System

A prototype magnetically suspended composite flywheel energy storage (FES) system is operating at the University of Maryland. This system, designed for spacecraft applications, incorporates recent advances in the technologies of composite materials, magnetic suspension, and permanent magnet brushless motor/generator. The current system is referred to as an Open Core Composite Flywheel (OCCF) energy storage system. This paper will present design improvements for enhanced and robust performance. Initially, when the OCCF prototype was spun above its first critical frequency of 4,500 RPM, the rotor movement would exceed the space available in the magnetic suspension gap and touchdown on the backup mechanical bearings would occur. On some occasions it was observed that, after touchdown, the rotor was unable to re-suspend as the speed decreased. Additionally, it was observed that the rotor would exhibit unstable oscillations when the control system was initially turned on. Our analysis suggested that the following problems existed: (1) The linear operating range of the magnetic bearings was limited due to electrical and magnetic saturation; (2) The inductance of the magnetic bearings was affecting the transient response of the system; (3) The flywheel was confined to a small movement because mechanical components could not be held to a tight tolerance; and (4) The location of the touchdown bearing magnifies the motion at the pole faces of the magnetic bearings when the linear range is crucial. In order to correct these problems an improved design of the flywheel energy storage system was undertaken. The magnetic bearings were re-designed to achieve a large linear operating range and to withstand load disturbances of at least 1 g. The external position transducers were replaced by a unique design which were resistant to magnetic field noise and allowed cancellation of the radial growth of the flywheel at high speeds. A central rod was utilized to ensure the concentricity of the magnetic bearings, the motor/generator, and the mechanical touchdown bearings. In addition, the mechanical touchdown bearings were placed at two ends of the magnetic bearing stack to restrict the motion at pole faces. A composite flywheel was made using a multi-ring interference assembled design for a high specific energy density. To achieve a higher speed and better efficiency, a permanent magnet DC brushless motor was specially designed and fabricated. A vacuum enclosure was constructed to eliminate windage losses for testing at high speeds. With the new improvements the OCCF system was tested to 20,000 RPM with a total stored energy of 15.9 WH and an angular momentum of 54.8 N-m-s (40.4 lb-ft-s). Motor current limitation, caused by power loss in the magnetic bearings, was identified as causing the limit in upper operating speed.

Pang, D.↗

Implicit Approaches for Moving Boundaries in a 3-D Cartesian Method

This work considers numerical simulation of three-dimensional flows with time-evolving boundaries. Such problems pose a variety of challenges for numerical schemes, and have received a substantial amount of attention in the recent literature. Since such simulations are unsteady, time-accurate solution of the governing equations is required. In special cases, the body motion can be treated by a uniform rigid motion of the computational domain. For the more general situation of relative-body motion, however, this simplification is unavailable and the simulations require a mechanism for ensuring that the mesh evolves with the moving boundaries. This involves a "remeshing" of the computational domain (either localized or global) at each physical timestep, and places a premium on both the speed and robustness of the remeshing algorithms. This work presents a method which includes unsteady flow simulation, rigid domain motion, and relative body motion using a time-evolving Cartesian grid system in three dimensions.

Murman, Scott M.↗

Advanced Applications of Adifor 3.0 for Efficient Calculation of First-and Second-Order CFD Sensitivity Derivatives

This final report will document the accomplishments of the work of this project. 1) The incremental-iterative (II) form of the reverse-mode (adjoint) method for computing first-order (FO) aerodynamic sensitivity derivatives (SDs) has been successfully implemented and tested in a 2D CFD code (called ANSERS) using the reverse-mode capability of ADIFOR 3.0. These preceding results compared very well with similar SDS computed via a black-box (BB) application of the reverse-mode capability of ADIFOR 3.0, and also with similar SDs calculated via the method of finite differences. 2) Second-order (SO) SDs have been implemented in the 2D ASNWERS code using the very efficient strategy that was originally proposed (but not previously tested) of Reference 3, Appendix A. Furthermore, these SO SOs have been validated for accuracy and computational efficiency. 3) Studies were conducted in Quasi-1D and 2D concerning the smoothness (or lack of smoothness) of the FO and SO SD's for flows with shock waves. The phenomenon is documented in the publications of this study (listed subsequently), however, the specific numerical mechanism which is responsible for this unsmoothness phenomenon was not discovered. 4) The FO and SO derivatives for Quasi-1D and 2D flows were applied to predict aerodynamic design uncertainties, and were also applied in robust design optimization studies.

Taylor, Arthur C., III↗

Modeling Low-G Slosh Using Negative Mass

The modeling of the behavior of fluids in low- or microgravity is a field with little validated data but of great interest to space agencies and companies in the face of humanity’s expanding presence beyond low Earth orbit. Efforts to refuel and repair satellites in geostationary orbit require an understanding of the behavior of sloshing fuel in microgravity. The stability of remote sensing equipment and satellites depends on robust fluid slosh dampening or very accurate modeling, and the Artemis program includes the refueling of large landing systems in its architecture. However, current methodologies are quite binary: either use a relatively low-accuracy equivalent mechanical model or use computational fluid dynamics which are not practical for onboard systems due to their relatively high computational cost. In this work, a novel method of tracking the bubble rather than tracking the fuel itself is presented. Computational fluid dynamics simulations are used to validate the model based on available experimental data, and the dynamics of a refueler spacecraft based on Gateway’s Logistics Module are simulated both for the sloshing case and without sloshing considered.

Matthew M. Wittal↗

Discovering causal structure with reproducing-kernel Hilbert space ε -machines

We merge computational mechanics’ definition of causal states (predictively equivalent histories) with reproducing-kernel Hilbert space (RKHS) representation inference. The result is a widely applicable method that infers causal structure directly from observations of a system’s behaviors whether they are over discrete or continuous events or time. A structural representation—a finite- or infinite-state kernel ϵ-machine—is extracted by a reduced-dimension transform that gives an efficient representation of causal states and their topology. In this way, the system dynamics are represented by a stochastic (ordinary or partial) differential equation that acts on causal states. We introduce an algorithm to estimate the associated evolution operator. Paralleling the Fokker–Planck equation, it efficiently evolves causal-state distributions and makes predictions in the original data space via an RKHS functional mapping. We demonstrate these techniques, together with their predictive abilities, on discrete-time, discrete-value infinite Markov-order processes generated by finite-state hidden Markov models with (i) finite or (ii) uncountably infinite causal states and (iii) continuous-time, continuous-value processes generated by thermally driven chaotic flows. The method robustly estimates causal structure in the presence of varying external and measurement noise levels and for very high-dimensional data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Microstructural evolution and hardness changes in ion irradiated nickel-based Haynes 282 superalloy

This study investigated the crucial aspects of thermal and irradiation stability in precipitation hardened Haynes 282 Ni-based superalloy. The Haynes 282 Ni-based alloy was irradiated by 8 MeV Ni 3+ ions to assess its resistance to phase instabilities and mechanical property alterations. The mid-range doses (at a depth of ∼1 µm) were 1 and 10 displacements per atom (dpa) at temperatures of 600°C and 750°C. Nanoindentation tests provided insights into bulk equivalent hardness of the irradiated and pristine regions, while scanning transmission electron microscopy (STEM) and energy dispersive X-ray spectroscopy (EDS) were used to examine the microstructural evolution of irradiation-induced defects and γ′ -Ni 3 (Al, Ti) precipitates and defect structure under irradiation. These precipitates, with an average diameter of 29 nm and a number density of 5 x 10 21 /m 3 , acted as robust dispersion strengthening agents with high radiation point defect sink strength. Remarkably, irradiation did not significantly alter the size or number density of the γ′ precipitates, indicating exceptional thermal stability and radiation resistance of these precipitates at the examined conditions. Radiation-induced dislocation loops were observed at 600°C, albeit without a substantial impact on mechanical properties due to the dominance of γ′ precipitates on the overall alloy strength. The superior stability of γ′ precipitates observed in this study contrasts with several previous research findings on Ni-based alloys that reported poor precipitate stability. Plausible reasons for this difference are discussed. Moreover, this work explicitly outlines a physically grounded approach to ensure accurate microstructure-hardness correlations and clarifies the hardening model by addressing common misapplications of superposition in prior studies.

36 MATERIALS SCIENCE↗

KOMPASS-II: Compaction of Crushed salt for Safe Containment – Phase 2

Long-term stable sealing elements are a basic component in the safety concept for a possible repository for heat-emitting radioactive waste in rock salt. The sealing elements will be part of the closure concept for drifts and shafts. They will be made from a welldefinied crushed salt in employ a specific manufacturing process. The use of crushed salt as geotechnical barrier as required by the German Site Selection Act from 2017 /STA 17/ represents a paradigm change in the safety function of crushed salt, since this material was formerly only considered as stabilizing backfill for the host rock. The demonstration of the long-term stability and impermeability of crushed salt is crucial for its use as a geotechnical barrier. The KOMPASS-II project, is a follow-up of the KOMPASS-I project and continues the work with focus on improving the understanding of the thermal-hydraulic-mechanical (THM) coupled processes in crushed salt compaction with the objective to enhance the scientific competence for using crushed salt for the long-term isolation of high-level nuclear waste within rock salt repositories. The project strives for an adequate characterization of the compaction process and the essential influencing parameters, as well as a robust and reliable long-term prognosis using validated constitutive models. For this purpose, experimental studies on long-term compaction tests are combined with microstructural investigations and numerical modeling. The long-term compaction tests in this project focused on the effect of mean stress, deviatoric stress and temperature on the compaction behavior of crushed salt. A laboratory benchmark was performed identifying a variability in compaction behavior. Microstructural investigations were executed with the objective to characterize the influence of pre-compaction procedure, humidity content and grain size/grain size distribution on the overall compaction process of crushed salt with respect to the deformation mechanisms. The created database was used for benchmark calculations aiming for improvement and optimization of a large number of constitutive models available for crushed salt. The models were calibrated, and the improvement process was made visible applying the virtual demonstrator.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Assessment of RANS-based Transition Models based on Experimental Data of the Common Research Model with Natural Laminar Flow

Transition models based on auxiliary transport equations augmenting the Reynolds-averaged Navier-Stokes (RANS) framework often rely upon transition correlations that were derived from a limited number of low-speed experiments and these models often fail to account for all of the relevant transition mechanisms and/or the variation in those mechanisms with respect to changes in the significant flow parameters. Available data from a recent experiment on the Common Research Model with Natural Laminar Flow (CRM-NLF) in the National Transonic Facility at the NASA Langley Research Center are used to assess the current transition modeling capability in NASA's OVERFLOW 2.3b solver for a swept wing configuration with nonzero taper and transonic cruise conditions. Specifically, the OVERFLOW solutions are used to evaluate the accuracy and robustness of the transport-equation-based transition models. Results highlight that the Spalart-Allmaras-based amplification factor transport (AFT-2017b) equation model and Menter’s shear-stress transport equation (SST2003)-based Langtry-Menter transition models (either with or without the modeling of crossflow transition) significantly underpredict the reported extent of laminar flow region over the entire span of the wing, irrespective of which instability mechanism(s) is expected to dominate the onset of the transition process. We show that the transition correlations underlying these models fail to account for the stabilizing effect of compressibility on the Tollmien-Schlichting transition, which is likely to be a major contributor to the underprediction of the laminar flow region on the CRM-NLF. The SST-2003-based Langtry-Menter model also appears to inaccurately predict the chordwise pressure variation along the majority of the wing span at all the flow conditions studied herein, due to how the turbulence intensity levels were enforced in the computations and how that was interfering with the functioning of the underlying turbulence model within the boundary layer. The AFT and Langtry-Menter models appear to be sensitive to the level of the freestream turbulence intensity, but the degree of sensitivity varies across the models.

CFD modeling↗

Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study

Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskites are promising for environmentally stable optoelectronic device applications due to their attractive photophysical properties, including long charge carrier lifetime and partially suppressed non-radiative losses. However, the atomistic details of the structure–property relationship are severely limited, which substantially restricts the strategic materials designed for these layered halide perovskites (LHPs). Here, we combine nonadiabatic molecular dynamics and time-domain density functional theory to understand the effects of spacer cation functionalization on the ground and excited-state charge carrier dynamics in DJ phase LHPs. Our in-depth study reveals that the fluorination of spacer cations considerably restricts the thermal motions of LHPs at ambient conditions. The compact structure weakens the overall electron–phonon interactions and reduces the thermal fluctuations of the band edges in real-time. These dynamic modifications partially mitigate the non-radiative recombination, prolonging the lifetime of photogenerated charge carriers. The suppressed carrier loss mechanism strongly suggests that the fluorinated spacer cation-based LHPs would exhibit enhanced performance as optoelectronic materials. These systematic simulations of excited state carrier dynamics elaborate that chemically viable functionalization of the spacer cations is a robust approach to improve the photophysical properties of 2D halide perovskites strategically. These insights also guide us to propose a few potential strategies to design highly beneficial spacer cations of LHPs that can be introduced in next-generation optoelectronic devices.

36 MATERIALS SCIENCE↗

KamNet: An integrated spatiotemporal deep neural network for rare event searches in KamLAND-Zen

Rare event searches allow us to search for new physics at energy scales inaccessible with other means by leveraging specialized large-mass detectors. Machine learning provides a new tool to maximize the information provided by these detectors. The information is sparse, which forces these algorithms to start from the lowest level data and exploit all symmetries in the detector to produce results. In this work we present KamNet, which harnesses breakthroughs in geometric deep learning and spatiotemporal data analysis to maximize the physics reach of KamLAND-Zen, a kiloton scale spherical liquid scintillator detector searching for 0⁢νβ⁢β. Using a simplified background model for KamLAND, we show that KamNet outperforms a conventional convolutional neural network (CNN) on benchmarking Monte Carlo simulations with an increasing level of robustness. Using simulated data, we then demonstrate KamNet's ability to increase KamLAND-Zen's sensitivity to 0ν⁢ββ and 2⁢ν⁢β⁢β decay to excited states. A key component of this work is the addition of an attention mechanism to elucidate the underlying physics KamNet is using for the background rejection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

ARCS: Agentic Retrieval-Augmented Code Synthesis with Iterative Refinement

Agentic Retrieval-Augmented Code Synthesis with Iterative RefinementIn supercomputing, efficient and optimized code generation is essential to leverage high-performance systems effectively. We have developed Agentic Retrieval-Augmented Code Synthesis (ARCS), an advanced framework for accurate, robust, and efficient code generation, completion, and translation. ARCS integrates Retrieval-Augmented Generation (RAG) with Chain-of-Thought (CoT) reasoning to systematically break down and iteratively refine complex programming tasks. An agent-based RAG mechanism retrieves relevant code snippets, while real-time execution feedback drives the synthesis of candidate solutions. This process is formalized as a state-action search tree optimization, balancing code correctness with editing efficiency. Evaluations on the Geeks4Geeks and HumanEval benchmarks demonstrate that ARCS significantly outperforms traditional prompting methods in translation and generation quality. By enabling scalable and precise code synthesis, ARCS offers transformative potential for automating and optimizing code development in supercomputing applications, enhancing computational resource utilization

Bhattarai, Manish [Los Alamos National Labs]↗

DECOVALEX-2023: Task G, SAFENET Final Report

DECOVALEX Task G deals with fracture mechanics at several scales using a combined approach of experimental work, related model development, benchmarking and experimental analysis. Fig. 0.1 provides a graphical abstract for Task G. The experimental basis for the related mechanical (M), hydro-mechanical (HM), and thermo-mechanical (TM) processes comes from the rock mechanics laboratories of Universities of Freiberg (TUBAF) and Edinburgh, as well as the Korea Institute of Civil Engineering and Building Technology (KICT). The experimental work in the rock laboratories is closely linked to the underground research laboratories (URLs) Reiche Zeche (Germany), KURT (Korea), and Mont Terri (Switzerland). The scientific key questions are related to fracture permeability evolution under THM conditions, anisotropy effects on fracturing processes, and thermal fracture slip, which are being addressed in specific steps of the task. A large variety of numerical methods have been developed and applied for experimental analysis, ranging from continuum to discontinuum approaches. A detailed comparison of mechanical and hydro-mechanical processes is given in the section 3 via the benchmarking exercises. As a result of DECOVALEX-2023 Task G we further improved our understanding and predictability of fracturing processes under THM conditions. This was based on robust numerical simulation methods and in-depth experimental analysis.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Adaptive Strategies for Controls of Flexible Arms

An adaptive controller for a modern manipulator has been designed based on asymptotical stability via the Lyapunov criterion with the output error between the system and a reference model used as the actuating control signal. Computer simulations were carried out to test the design. The combination of the adaptive controller and a system vibration and mode shape estimator show that the flexible arm should move along a pre-defined trajectory with high-speed motion and fast vibration setting time. An existing computer-controlled prototype two link manipulator, RALF (Robotic Arm, Large Flexible), with a parallel mechanism driven by hydraulic actuators was used to verify the mathematical analysis. The experimental results illustrate that assumed modes found from finite element techniques can be used to derive the equations of motion with acceptable accuracy. The robust adaptive (modal) control is implemented to compensate for unmodelled modes and nonlinearities and is compared with the joint feedback control in additional experiments. Preliminary results show promise for the experimental control algorithm.

Yuan, Bau-San↗