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At least 235 records · Page 13

Bayesian-based response expansion and uncertainty quantification using sparse measurement sets

Systems subjected to dynamic loads often require monitoring of their vibrational response, but limitations on the total number and placement of the measurement sensors can hinder the data-collection process. Here, we present an indirect approach to estimate a system’s full-field dynamic response, including all uninstrumented locations, using response measurements from sensors sparsely located on the system. This approach relies on Bayesian inference that utilizes a system model to estimate the full-field response and quantify the uncertainty in these estimates. By casting the estimation problem in the frequency domain, this approach utilizes the modal frequency response functions as a natural, frequency-dependent weighting scheme for the system mode shapes to perform the expansion. This frequency-dependent weighting scheme enables an accurate expansion, even with highly correlated mode shapes that may arise from spatial aliasing due to the limited number of sensors, provided these correlated modes do not have natural frequencies that are closely spaced. Furthermore, the inherent regularization mechanism that arises in this Bayesian-based procedure enables the utilization of the full set of system mode shapes for the expansion, rather than any reduced subset. This approach can produce estimates when considering a single realization of the measured responses, and with some modification, it can also produce estimates for power spectral density matrices measured from many realizations of the responses from statistically stationary random processes. A simply supported beam provides an initial numerical validation, and a cylindrical test article excited by acoustic loads in a reverberation chamber provides experimental validation.

42 ENGINEERING↗

Effect of aging on failure mechanism of Alloy 709 at various temperatures

Alloy 709 is a novel austenitic stainless steel with high temperature creep strength, weldability, and corrosion resistance. These properties make the material suitable for applications in the structure of next-generation nuclear power plants. Enduring high temperatures for an extended period of time in the harsh environments of a nuclear power plant results in thermal aging of the material. Therefore, it is imperative to study the effect of thermal aging on the microstructure and mechanical properties of Alloy 709 before its application in the next generation power plants. In this study, hot-processed (forged + rolled), annealed and quenched ingots of Alloy 709 are aged at 650 °C for 2000 h in air and then tested at various temperatures up to 850 °C in an in-situ heating-loading Scanning Electron Microscope (SEM) equipped with Energy Dispersive Spectroscopy (EDS) and Electron Backscatter Diffraction (EBSD). The effect of testing temperature and aging on microstructural evolutions during tensile testing of as-received and aged samples are studied. Furthermore, both as-received and aged samples displayed serrations and drop in ductility at elevated temperatures, due to the effect of dynamic strain aging (DSA). The occurrence of DSA activity was found within temperatures range of 500 °C–750 °C in as-received and 550 °C - 650 °C in aged samples. The aged samples showed less elongation accompanied by shallower dimples on the fractured surface, indicating less ductile failure mechanism compared to as-received samples. Failure mechanism observations on the fracture surface using SEM fractography are correlated to the observations made on the sample surface using in-situ SEM to achieve a complementary set of information to better understand the failure mechanism of this novel alloy.

36 MATERIALS SCIENCE↗

First Annual Report on Development of Microwave Resonant Cavity Transducer for Fluid Flow Sensing: Development of Sensor Performance Model of Microwave Cavity Flow Meter for Advanced Reactor High Temperature Fluids

We are investigating a microwave cavity-based transducer for in-core high-temperature fluid flow sensing in molten salt cooled reactors (MSCR) and sodium fast reactors (SFR). This sensor is a hollow metallic cylindrical cavity, which can be fabricated from stainless steel, and as such is expected to be resilient to radiation, high temperature and corrosive environment of MSCR and SFR. The principle of sensing consists of making one wall of the cylindrical cavity flexible enough so that dynamic pressure, which is proportional to fluid velocity, will cause membrane deflection. Membrane deflection causes cavity volume change, which leads to a shift in the resonant frequency. Feasibility of the sensor was initially investigated with analytical derivations and with COMSOL RF Module computer simulations of resonant frequency spectral shift due to uniform load. We also investigated the mechanical integrity of the flowmeter’s membrane through analytical modelling and COMSOL Structural Mechanics Module computer simulations. Both the analytic model and COMSOL model showed that maximum stresses on the plate, which are at the radial boundary of the plate, are three orders of magnitude smaller than the material’s yield strength and ultimate tensile strength. This indicates that the sensor is at a low risk of mechanical failure. Using results from models, we have developed an initial design for a microwave K-band sensor. A cylindrical resonator prototype was fabricated from brass for the initial tests. The external dimensions of the cavity are matched to the flange of a standard WR-42 waveguide. Microwave field is coupled into the resonant cavity through a subwavelength-size aperture. A test article was developed consisting of a piping Tee with a bulkhead WR-42 microwave waveguide installed in a leak-proof assembly. A microwave waveguide circulator was installed in the setup to suppress the effect of reflections at the cavity entrance by increasing the isolation between the input and the output port. Preliminary spectral characterization of cavity spectral response was performed with a portable PXIe chassis microwave VNA with a custom GUI. Preliminary dry tests of the transducer response were conducted with a set of calibrated weights. Transducer frequency shift was shown to be monotonically increasing with increasing pressure. The next steps will involve investigation of the transducer performance for water flow sensing.

42 ENGINEERING↗

Progressive collapse analysis of stiffened panel structure with consideration of actual welding distortion and residual stresses

To date, inclusion of welding distortion and residual stresses in determining the strength of marine structures is based on empirical formulations due to welding complexity. In this study, a more feasible numerical model was developed from the perspective of inherent strain theory. The accuracy of this simplified numerical model was confirmed by transient thermo-elastic–plastic finite element analysis using a novel dynamic mesh refining and iterative substructure method which is 50 times faster than conventional finite element method. Welding distortion by the two numerical approaches was validated with experimental measurement. The collapse analyses indicated that the inherent strain model predicted a compressive strength and load-displacement curve with high accuracy, as validated by the transient thermo-mechanical model. The global stiffness and the ultimate strength of the welded structure would be overestimated by about 22% if no welding effects were considered. The proposed computation procedure for determining the ultimate strength of welded structures is accurate, simple, and practical and enables improvement of ultimate strength through optimization of welding joint design to reduce the welding residual stress and distortion.

Huang, Hui↗

Dynamic fracture of glass fiber-reinforced ductile polymer matrix composites and loading rate effect

Here, the dynamic fracture of S-2 glass fiber-reinforced polymer matrix composites (FRPMCs) was investigated in this study. The matrix ductility was improved by a recently developed network topology modification technique via mixing partially reacted substructures (mPRS). The composite material was manufactured and characterized by micro-CT scanning and scanning electron microscopy (SEM). Dynamic single-edge notched bending (d-SENB) experiments were performed on the composites by using a modified split-Hopkinson pressure bar. Each specimen’s fracture process was visualized by ultrafast X-ray imaging. Such in-situ radiography enabled identifying the damage initiation below 50-micron scale and inspecting its propagation through the internal structures of opaque composites, thereby accurately quantifying the composites’ mechanical properties. Furthermore, the identical d-SENB experiments were designed and the digital image correlation (DIC) was employed to monitor the stress wave propagation on the composite specimens. The force and deflection measurements were modified and correlated to the physical damage processes. Besides, quasi-static SENB experiments were conducted to identify the loading rate effects on the composites’ fracture behaviors. The force and deflection history, bending stiffness, energy dissipation, and fracture toughness at different loading rates were quantified and compared. Finally, post-fracture analysis by micro-CT scanning and SEM provided physical observations on the variation of the fracture morphology by different loading rates.

42 ENGINEERING↗

Effects of PLA/PHB Blend Ratio and Wood Flour Loading on the Melt Rheology and Thermomechanical Properties of Biobased Polymer Composites

The development of sustainable, biobased polymer composites is crucial for reducing supply chain dependence on fossil fuels. A major challenge lies in understanding and predicting the processability of these sustainable material alternatives, which directly impacts large-scale manufacturing. Here, this study systematically investigates the effect of poly(lactic acid) (PLA)/polyhydroxybutyrate (PHB) blend ratios and wood flour (WF) loadings on the thermal, rheological, and mechanical properties of the composites. Composites were prepared via melt compounding and characterized by using differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), oscillatory shear melt rheology, tensile testing, and scanning electron microscopy. Results showed that increasing the PHB content lowered the glass transition temperature, while higher PHB and WF loadings decreased thermal stability. Complex viscosity decreased with increasing PHB in 0 and 10% WF, whereas it increased in 20% and 30% WF for PHB-rich blends (80/20 and 70/30 PLA/PHB) due to stronger filler interactions with flexible PHB chains. At 30% WF, PHB-containing composites also showed elastic dominance with G′ higher than G″. This behavior was confirmed by van Gurp–Palmen plots, where the phase angle decreased with increasing PHB and WF loadings. WF addition also shifted Cole–Cole plots away from semicircular terminal relaxation, while time–temperature superposition validity was maintained, confirming that polymer chain dynamics continue to dominate melt behavior. Young’s modulus increased with WF loading, while tensile strength and toughness decreased due to weaker interfacial adhesion between the matrix and the filler. Interestingly, 10% WF systems containing PHB exhibited the highest toughness among all of the filled systems, indicating synergistic reinforcement from WF fillers and PHB-induced ductility. Overall, melt rheology effectively captured the internal structure and stiffness of the composites as the formulation changed, reinforcing the concept that the PLA/PHB ratio and WF content can be tuned to adjust melt elasticity and balance mechanical property trade-offs for targeted applications.

melt rheology↗

Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface

Structural properties of the anionic surfactant dioctyl sodium sulfosuccinate (AOT or Aerosol-OT) adsorbed on the mica surface were investigated by molecular dynamics simulation, including the effect of surface loading in the presence of monovalent and divalent cations. The simulations confirmed recent neutron reflectivity experiments that revealed the binding of anionic surfactant to the negatively charged surface via adsorbed cations. At low loading, cylindrical micelles formed on the surface, with sulfate head groups bound to the surface by water molecules or adsorbed cations. Cation bridging was observed in the presence of weakly hydrating monovalent cations, while sulfate groups interacted with strongly hydrating divalent cations through water bridges. The adsorbed micelle structure was confirmed experimentally with cryogenic electronic microscopy, which revealed micelles approximately 2 nm in diameter at the basal surface. At higher AOT loading, the simulations reveal adsorbed bilayers with similar surface binding mechanisms. Adsorbed micelles were slightly thicker (2.2–3.0 nm) than the corresponding bilayers (2.0–2.4 nm). Upon heating the low loading systems from 300 K to 350 K, the adsorbed micelles transformed to a more planar configuration resembling bilayers. The driving force for this transition is an increase in the number of sulfate head groups interacting directly with adsorbed cations.

58 GEOSCIENCES↗

Comparison of continuum and cross-core theories of dynamic strain aging

Dynamic strain aging (DSA) is the process of solute atoms segregating around dislocations on the timescale of loading. Continuum theories of DSA derived from elasticity theory have been shown to severely overpredict both the timescale and strengthening of DSA. Recently, cross-core theory was developed to reconcile this gap, invoking a special single-atomic-hop diffusion mechanism across the core of an extended dislocation. In this work, we show that the classical continuum theory expression for the rate of solute segregation is in error. After correcting this error, we show that continuum theory predictions match cross-core theory when the elevated diffusivity near the dislocation core is accounted for. Finally, our findings indicate that continuum theory is still a useful tool for studying dislocation-solute interactions.

36 MATERIALS SCIENCE↗

SIERRA Multimechanics Module: Aria User Manual - Version 4.58

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number ( %3C 1 ) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newtons method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic -adaptivity and dynamic load balancing are some of Arias more advanced capabilities.

97 MATHEMATICS AND COMPUTING↗

SIERRA Multimechanics Module: Aria Thermal Theory Manual (V.5.0)

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number ( Re < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newtons method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic -adaptivity and dynamic load balancing are some of Arias more advanced capabilities.

97 MATHEMATICS AND COMPUTING↗

Variational and phase response analysis for limit cycles with hard boundaries, with applications to neuromechanical control problems

Motor systems show an overall robustness, but because they are highly nonlinear, understanding how they achieve robustness is difficult. In many rhythmic systems, robustness against perturbations involves response of both the shape and the timing of the trajectory. This makes the study of robustness even more challenging. To understand how a motor system produces robust behaviors in a variable environment, we consider a neuromechanical model of motor patterns in the feeding apparatus of the marine mollusk Aplysia californica (Shaw et al. in J Comput Neurosci 38(1):25–51, 2015; Lyttle et al. in Biol Cybern 111(1):25–47, 2017). We established in (Wang et al. in SIAM J Appl Dyn Syst 20(2):701–744, 2021. https://doi.org/10.1137/20M1344974) the tools for studying combined shape and timing responses of limit cycle systems under sustained perturbations and here apply them to study robustness of the neuromechanical model against increased mechanical load during swallowing. Interestingly, we discover that nonlinear biomechanical properties confer resilience by immediately increasing resistance to applied loads. In contrast, the effect of changed sensory feedback signal is significantly delayed by the firing rates’ hard boundary properties. Our analysis suggests that sensory feedback contributes to robustness in swallowing primarily by shifting the timing of neural activation involved in the power stroke of the motor cycle (retraction). This effect enables the system to generate stronger retractor muscle forces to compensate for the increased load, and hence achieve strong robustness. The approaches that we are applying to understanding a neuromechanical model in Aplysia, and the results that we have obtained, are likely to provide insights into the function of other motor systems that encounter changing mechanical loads and hard boundaries, both due to mechanical and neuronal firing properties.

59 BASIC BIOLOGICAL SCIENCES↗

Catalytic disproportionation on carbon superstructures enables long-life, high-loading Li–S batteries

Electrocatalysis has been widely explored as an effective strategy to accelerate polysulfide (PS) conversion and suppress the shuttle effect in lithium–sulfur (Li–S) batteries. However, the underlying mechanisms remain elusive, and electrocatalytic reactions are inactive during cell resting. In this work, we reveal and quantitatively analyze a previously unrecognized sulfur reduction route (SRR) driven by catalytic disproportionation at the carbon cathode surface—fundamentally distinct from conventional electrocatalysis. Unlike conventional stepwise pathways, this SRR enables high-order polysulfides (Sₓ²⁻, x = 5–8) to directly convert into S₈ and Li₂S₂, bypassing low-order intermediates. This sulfur-reduction shortcut is systematically elucidated through high-performance liquid chromatography, revealing the intrinsic catalytic contribution of carbon frameworks and the dynamic evolution of PS species. We demonstrate that carbon superstructures (CSS-0.5), assembled from nanosheet subunits with abundant N/O functionalities and interconnected charge-migration channels, synergistically promote this catalytic process. Benefiting from these features, CSS-0.5 delivers superior electrochemical performance under practical conditions, enabling high sulfur loading (6.0 mg cm⁻²) pouch cells with 80.5% capacity retention over 210 cycles. This study provides the first quantitative evidence of electrocatalytic disproportionation in Li–S batteries, offering mechanistic insights and design principles for advanced sulfur cathodes.

25 ENERGY STORAGE↗

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗

Multi-objective automatic discovery of optimized metamaterials for varying velocity impact protection

Mechanical metamaterials have demonstrated exceptional impact performance while remaining lightweight. Impact resistance has traditionally been investigated using quasi-static simulations, often with the assumption that performance will translate to high-velocity impact scenarios. However, critical crash protection parameters—such as peak stress and absorbed energy—are highly sensitive to impact velocity, leading to inconsistent performance under dynamic loading. To address this, we introduce a strain-rate-aware, active deep learning framework that enables multi-objective optimization of impact protection metrics across a wide range of impact velocities. Our framework captures the strain-rate sensitivity of architected lattices by learning to control spatial gradation in cellular metamaterials, resulting in over 200 % enhancement in impact protection relative to state-of-the-art designs such as Voronoi and re-entrant lattices. We demonstrate its practical utility by designing next-generation lattice structures for automotive bumper systems that satisfy multiple, velocity-specific safety criteria—capabilities beyond those of conventional designs. More than just a predictive tool, this framework marks the first step towards enabling adaptable impact-resistant structures across dynamic regimes.

Deep learning↗

SIERRA Multimechanics Module: Aria Thermal Theory Manual - Version 4.58

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number (R e < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newtons method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic-adaptivity and dynamic load balancing are some of Arias more advanced capabilities.

42 ENGINEERING↗

SIERRA Multimechanics Module: Aria User Manual - Version 4.56

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process ows via the incompressible Navier-Stokes equations specialized to a low Reynolds number (Re < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newtons method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic h-adaptivity and dynamic load balancing are some of Arias more advanced capabilities.

97 MATHEMATICS AND COMPUTING↗

30 cm Drop Modeling

This report documents modeling and analysis of the 30 cm cask drop scenario for spent nuclear fuel (SNF) casks. The 30 cm drop is an important hypothetical dynamic loading scenario for SNF because 10 CFR 71.71 defines testing requirements for normal conditions of transport (NCT) of SNF packages, and free drop (of 30 cm for the heaviest packages) tests are required. Other NCT conditions specified in 10 CFR 71.71 include vibration normally incident to transport, and DOE’s multimodal transportation test (MMTT) and related analysis concluded that mechanical shock and vibration incident to transportation is negligible for SNF structural integrity because the loads are so small. The SNF cask 30 cm drop has a lot more potential to cause damage to SNF because the kinetic energy and momentum of the system is stopped abruptly during the cask impact event. Test data and model predictions both agree that the SNF assemblies are subjected to significantly higher loads in a cask drop event than normal transportation shock and vibration, but currently there is no reason to expect gross structural damage of the fuel assembly or widespread SNF cladding failure as a result of a 30 cm cask drop. The ultimate goal of this work is to close the knowledge gap of stress profiles on SNF rods and fuel assembly components during NCT, and this report describes the progress toward reaching that goal as well as a plan for finishing this work over the next year or two. Key remaining tasks include refining the fuel assembly model, calculating a selection of specific fuel assembly cases to populate the damage model, and finally running the damage model to predict the full general response range of 30 cm drop loads on SNF.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗