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At least 235 records · Page 13

A spatially-resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity

Structural materials used in nuclear reactors face severe degradation in mechanical properties, such as hardening and embrittlement. At the microscopic scale, this occurs due to creation and accumulation of irradiation-induced defects and their interaction with system dislocations. Although techniques exist which can model evolution of irradiation defects, for instance kinetic transport theory-based models, their interaction with mechanical deformation of the bulk material has not been investigated extensively. In this work, we demonstrate a novel spatially-resolved multiscale coupling between microscopic irradiation defect evolution, modeled using Stochastic Cluster Dynamics (SCD) and macroscopic mechanical deformation modeled using a finite-deformation plasticity model. SCD is used to determine the statistically averaged defect cluster spacing, dependent on operating conditions such as irradiation dose and temperature. This acts as an initial condition that governs the critical resolved shear stress of dislocation glide in the macroscopic plasticity model. This framework is used to predict mechanical behavior in post-mortem test of irradiated Tungsten samples, which has found its importance as structural material used in nuclear reactors. The results obtained using the coupled approach are in good agreement with experimental data of uniaxial tension tests. The model is able to capture the effect of temperature and irradiation dose on the material hardening. Two methods are proposed to estimate hardness – using Tabor's Law relating uniaxial yield stress to hardness and from flat-punch simulations. The results are in reasonable agreement with hardness data from micro-indentation experiments of irradiated Tungsten samples. Finally, the model is also able to reveal microstructural details such as spatial variation in defect density and local stress.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

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↗

Fluid structure interaction of a subaqueous pendulum: Analyzing the effect of wake correction via large eddy simulations

The dynamic behavior of a subaqueous cylindrical pendulum and corresponding flow dynamics are investigated. The objectives were twofold: (i) to examine whether the two-dimensional model equations sufficiently capture the three-dimensional dynamics and (ii) to investigate the emerging three-dimensional vortical flow structures. Large eddy simulations with two-way coupling fluid structure interaction were carried out using the immersed boundary method to simulate the motion of the pendulum and its interactions with the initially stagnant water. The resulting pendulum motion is compared against measured data obtained in a series of experimental tests to validate the simulation results and the model equations with and without wake corrections. An analysis of the flow vorticity revealed the development of a vortex ring during the first swing and the formation of tip vortices. The evolution of the vortex rings emerging from the motion of the subaqueous cylindrical pendulum was visualized using Q-criteria showing a reasonable agreement with vortical structures observed in the experiment using particle imaging velocimetry. The hydrodynamic moments acting on the simulated pendulum and the moments calculated from the model equations are analyzed. Using the insights from these numerical simulations, a modification of the wake correction is proposed to enhance the accuracy of the rate of decay and period. The transient effect of coherent flow on pendulum dynamics, especially the added mass effect, is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

eSHIVA in IOTA: Experiment on Stochasticity in High Intensity Variable Accelerators

Nonlinear integrable optics, the basis of IOTA, is a very special form of Hamiltonian system, called completely integrable. The consequences are many, most importantly the absence of fixed points that are in one-to-one correspondence with (overlapping) resonances. This, in turn, does not limit the dynamic aperture and allows large amplitude dependent tune shifts without adverse effects. In fact, it helps significantly in alleviating issues with collective instabilities. We developed and tested different numerical methods to give a more complete picture of the dynamics of integrable and near-integrable nonlinear Hamiltonian systems consisting of motion of charged particles in electromagnetic fields. Comparison of the results allowed us to discern real phenomena from numerical artifacts and come up with conclusions that will facilitate pushing the intensity frontier in beam dynamics even further for the benefit of the accelerator community as a whole and society as the consequence of the science and technological advancements it will make possible. We concluded that, while novel structure preserving integrators would be ideal, symplectic methods under mild restrictions offer adequate invariant preservation. We especially highlighted the very good performance of the Stormer-Verlet method at low accuracy and a modified Lobatto method at high accuracy for the Integrable Optics Test Accelerator (IOTA). However, we showed that symplectic integrators are limited by numerically induced resonances, which make interpretation of some simulation results challenging. These limitations and workarounds have been addressed.The nonlinear integrable optics test accelerator IOTA at Fermilab -- a very special experimental accelerator designed to investigate nonlinear optics under severe space-charge conditions – has recently completed its construction and initial commissioning of the ring has begun. We report first, under 2 (a) below: the progress on the nonlinear tune-shift measurements for various values of the nonlinear strength potential and their comparison with theoretical expectations, thus benchmarking the nonlinear characteristics of the ring; then, under 2 (b) below: the progress on simulation and design of a gas-jet monitor to measure beam profile and in particular its diffusive halo, expected to develop during stochastic diffusion of large amplitude particles under nonlinear forces of the magnetic lattice and Coulomb space-charge. Since the development of a proton beam source in IOTA is delayed and to be completed only in the future pending financial support, the gas-jet monitor is planned for testing with real proton beams elsewhere at Fermilab (e.g. in the Main Injector or PIP-II source possibly). Once proton beams are available in IOTA, the understanding of the nonlinear properties of IOTA combined with the developed gas-jet monitor, will enable a thorough experimental analysis of nonlinear stochastic diffusion in IOTA nonlinear ring, and boosted by proper theoretical understanding of the same.

43 PARTICLE ACCELERATORS↗

Design, Synthesis, and Biological Activity of Novel Ornithine Decarboxylase (ODC) Inhibitors

We here describe the design, synthesis, and biological activity of novel ornithine decarboxylase (ODC) inhibitors that show significantly higher potency in vitro than α-difluoromethylornithine (DFMO), a U.S. Food and Drug Administration (FDA) approved drug. We report two X-ray structures of ODC complexed with new ODC inhibitors, computational docking, molecular dynamics, and binding free energy calculations to validate the experimental models. The X-ray structures reveal that covalent adducts with pyridoxal phosphate (PLP) are formed in the active site of the human ODC enzyme, as verified by their preparation and enzymatic testing. Finally, we verified that the cellular activity of endogenous ODC was inhibited, and polyamine levels were reduced. Given that ODC is a clinically validated target, combined with the fact that DFMO is currently the only ODC inhibitor in clinical use for several indications, the further development of more potent ODC inhibitors with superior activity and physical properties is warranted.

60 APPLIED LIFE SCIENCES↗

Dynamics in a stellar convective layer and at its boundary: Comparison of five 3D hydrodynamics codes

Our ability to predict the structure and evolution of stars is in part limited by complex, 3D hydrodynamic processes such as convective boundary mixing. Hydrodynamic simulations help us understand the dynamics of stellar convection and convective boundaries. However, the codes used to compute such simulations are usually tested on extremely simple problems and the reliability and reproducibility of their predictions for turbulent flows is unclear. We define a test problem involving turbulent convection in a plane-parallel box, which leads to mass entrainment from, and internal-wave generation in, a stably stratified layer. We compare the outputs from the codes FLASH, MUSIC, PPMSTAR, PROMPI, and SLH, which have been widely employed to study hydrodynamic problems in stellar interiors. The convection is dominated by the largest scales that fit into the simulation box. All time-averaged profiles of velocity components, fluctuation amplitudes, and fluxes of enthalpy and kinetic energy are within ≲3σ of the mean of all simulations on a given grid (128 3 and 256 3 grid cells), where σ describes the statistical variation due to the flow’s time dependence. They also agree well with a 512 3 reference run. The 128 3 and 256 3 simulations agree within 9% and 4%, respectively, on the total mass entrained into the convective layer. The entrainment rate appears to be set by the amount of energy that can be converted to work in our setup and details of the small-scale flows in the boundary layer seem to be largely irrelevant. Our results lend credence to hydrodynamic simulations of flows in stellar interiors. We provide in electronic form all outputs of our simulations as well as all information needed to reproduce or extend our study.

79 ASTRONOMY AND ASTROPHYSICS↗

Clusters have edges: the projected phase-space structure of SDSS redMaPPer clusters

ABSTRACT We study the distribution of line-of-sight velocities of galaxies in the vicinity of Sloan Digital Sky Survey (SDSS) red-sequence Matched-filter Probabilistic Percolation (redMaPPer) galaxy clusters. Based on their velocities, galaxies can be split into two categories: galaxies that are dynamically associated with the cluster, and random line-of-sight projections. Both the fraction of galaxies associated with the galaxy clusters, and the velocity dispersion of the same, exhibit a sharp feature as a function of radius. The feature occurs at a radial scale Redge ≈ 2.2Rλ, where Rλ is the cluster radius assigned by redMaPPer. We refer to Redge as the ‘edge radius’. These results are naturally explained by a model that further splits the galaxies dynamically associated with a galaxy cluster into a component of galaxies orbiting the halo and an infalling galaxy component. The edge radius Redge constitutes a true ‘cluster edge’, in the sense that no orbiting structures exist past this radius. A companion paper tests whether the ‘halo edge’ hypothesis holds when investigating the full three-dimensional phase-space distribution of dark matter substructures in numerical simulations, and demonstrates that this radius coincides with a suitably defined splashback radius.

79 ASTRONOMY AND ASTROPHYSICS↗

The Structural Evaluation Test Unit (SETU) Benchmark Test Results

A series of extensively instrumented tests was performed on the Structural Evaluation Test Unit in the early 1990s. The purpose of these tests was to determine the response of a minimally designed cask to impacts that were more severe than the design basis impact. This test series provides an excellent opportunity for benchmarking explicit dynamic finite element analysis programs for behaviors that may be experienced by casks during regulatory and extra-regulatory impact events. This report provides the results of the four tests that were conducted. It is meant to go along with a companion report that defines the benchmark problem and gives the locations for the instrumentation and inspection points.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Structural Evaluation Test Unit (SETU) Benchmark Problem Statement

A series of extensively instrumented tests was performed on the Structural Evaluation Test Unit in the early 1990s. The purpose of these tests was to determine the response of a minimally designed cask to impacts that were more severe than the design basis impact. This test series provides an excellent opportunity for benchmarking explicit dynamic finite element analysis programs for behaviors that may be experienced by casks during regulatory and extra-regulatory impact events. This report provides the parameters of the test unit, the locations of instrumentation, the locations of inspection points, and the parameters of the four tests that were conducted. A companion report provides the results of the tests.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Stability Evaluation for a Damped, Constrained-Motion Cutting Force Dynamometer

This paper describes the dynamic stability evaluation of a constrained-motion dynamometer (CMD) with passive damping. The CMD’s flexure-based design offers an alternative to traditional piezoelectric cutting force dynamometers, which can exhibit adverse effects of the complex structural dynamics on the measurement accuracy. In contrast, the CMD system’s structural dynamics are nominally single degree of freedom and are conveniently altered by material selection, flexure element geometry, and element arrangement. In this research, a passive damping approach is applied to increase the viscous damping ratio and, subsequently, the stability limit. Cutting tests were completed and the in situ CMD displacement and velocity signals were sampled at the spindle rotating frequency. The periodic sampling approach was used to determine if the milling response was synchronous with the spindle rotation (stable) or not (chatter) by constructing Poincaré maps for both experiment and prediction (time-domain simulation). It was found that the viscous damping coefficient was increased by 130% and the critical stability limit was increased from 4.3 mm (no damping) to 15.4 mm (with damping).

36 MATERIALS SCIENCE↗

Confronting Domain Shift in Trained Neural Networks

Neural networks (NNs) are known as universal function approximators and can interpolate nonlinear functions between observed data points. However, when the target domain for deployment shifts from the training domain and NNs must extrapolate, the results are notoriously poor. Prior work Martinez et al. (2019) has shown that NN uncertainty estimates can be used to correct binary predictions in shifted domains without retraining the model. We hypothesize that this approach can be extended to correct real-valued time series predictions. As an exemplar, we consider two mechanical systems with nonlinear dynamics. The first system consists of a spring-mass system where the stiffness changes abruptly, and the second is a real experimental system with a frictional joint that is an open challenge for structural dynamicists to model efficiently. Our experiments will test whether 1) NN uncertainty estimates can identify when the input domain has shifted from the training domain and 2) whether the information used to calculate uncertainty estimates can be used to correct the NN’s time series predictions. While the method as proposed did not significantly improve predictions, our results did show potential for modifications that could improve models’ predictions and play a role in structural health monitoring systems that directly impact public safety.

97 MATHEMATICS AND COMPUTING↗

Enhancing Lattice Kinetic Schemes for Fluid Dynamics with Lattice-Equivariant Neural Networks

A new class of equivariant neural networks is presented, hereby dubbed lattice-equivariant neural networks (LENNs), designed to satisfy local symmetries of a lattice structure. The approach develops within a recently introduced framework aimed at learning neural network-based surrogate models’ lattice Boltzmann collision operators. Whenever neural networks are employed to model physical systems, respecting symmetries and equivariance properties has been shown to be key for accuracy, numerical stability, and performance. Here, hinging on ideas from group representation theory, trainable layers are defined whose algebraic structure is equivariant with respect to the symmetries of the lattice cell. In this work, the presented method naturally allows for efficient implementations, in terms of both memory usage and computational costs, supporting scalable training/testing for lattices in two spatial dimensions and higher (in which the size of symmetry group grows). The approach is validated and tested considering 2D and 3D flowing dynamics, both in laminar and turbulent regimes. It is compared with group-averaged-based symmetric networks and with plain, nonsymmetric, networks, showing how the presented approach unlocks the (a posteriori) accuracy and training stability of the former models and the train/inference speed of the latter networks. (LENNs are about one order of magnitude faster than group-averaged networks in 3D.) The work in this paper opens toward practical use of machine learning-augmented lattice Boltzmann CFD in real-world simulations.

97 MATHEMATICS AND COMPUTING↗

Effect of Diphenyl Content on Viscoelasticity of Poly(dimethyl- co -diphenyl)siloxane Melt and Network

Polydimethylsiloxane (PDMS) is one of the most widely used polymeric materials for sealants, adhesives, lubricants, and thermal as well as electrical insulation. At low temperatures, however, PDMS is subject to crystallization that can cause deterioration in mechanical function. A common way to suppress such crystallization is through the incorporation of phenylsiloxane into the backbone of polysiloxane. Nevertheless, the introduction of phenyl components, even in small quantities, could potentially change the properties of the siloxane in a significant way. In this work, a series of mechanical tests and finite element simulations were performed to study the macroscale viscoelasticity of two poly(dimethyl-co-diphenyl)siloxane formulations in order to understand the effects of a few percent diphenyl contents on the viscoelasticity of the polysiloxane material. Here, we utilized the small-angle X-ray scattering to investigate the microscopic structures of the copolymers and broadband dielectric spectroscopy and rheology to probe the chain dynamics at the microscale. The results of these characterizations were used to inform the finite element simulations. We found that the degree of cross-linking does not significantly alter the microstructure but can profoundly affect the viscoelastic response of the copolymer networks. The corresponding hysteretic behavior is interpreted in terms of reptation-like motion and relaxation of the effective free chains in the cured polymer network. The relaxation of the copolymer chains is slowed significantly by even a small increase in the molar ratio of the diphenyl component.

36 MATERIALS SCIENCE↗

Active Learning A Neural Network Model For Gold Clusters & Bulk From Sparse First Principles Training Data

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this size-dependent structural motifs and their dynamical evolution has been of longstanding interest. Given the high computational cost of first-principles calculations, molecular modeling and atomistic simulations such as molecular dynamics (MD) has proven to be an important complementary tool to aid this understanding. Classical MD typically employ predefined functional forms which limits their ability to capture such complex size-dependent structural and dynamical transformation. Neural Network (NN) based potentials represent flexible alternatives and in principle, well-trained NN potentials can provide high level of flexibility, transferability and accuracy on-par with the reference model used for training. A major challenge, however, is that NN models are interpolative and requires large quantities (similar to 10 4 or greater) of training data to ensure that the model adequately samples the energy landscape both near and far-from-equilibrium. A highly desirable goal is minimize the number of training data, especially if the underlying reference model is first-principles based and hence expensive. In this work, we introduce an active learning (AL) scheme that trains a NN model on-the-fly with minimal amount of first-principles based training data. Our AL workflow is initiated with a sparse training dataset (similar to 1 to 5 data points) and is updated on-the-fly via a Nested Ensemble Monte Carlo scheme that iteratively queries the energy landscape in regions of failure and updates the training pool to improve the network performance. Using a representative system of gold clusters, we demonstrate that our AL workflow can train a NN with similar to 500 total reference calculations. Using an extensive DFT test set of similar to 1100 configurations, we show that our AL-NN is able to accurately predict both the DFT energies and the forces for clusters of a myriad of different sizes. Our NN predictions are within 30 meV/atom and 40 meV/angstrom of the reference DFT calculations. Moreover, our AL-NN model also adequately captures the various size-dependent structural and dynamical properties of gold clusters in excellent agreement with DFT calculations and available experiments. We finally show that our AL-NN model also captures bulk properties reasonably well, even though they were not included in the training data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spectroscopic Signatures of MQ-Resins in Silicone Elastomers

Polysiloxane elastomers have a large application space due to their versatile cross-linking chemistry and highly tunable physical and mechanical properties. One approach for improving the mechanical integrity of commercial polysiloxane “silicone” elastomers while maintaining their optical transparency is the addition of small, silicone-resin molecules to the network. However, both the poly(dimethylsiloxane) (PDMS) network and the silicone-resin particles have an amorphous structure and complex chemistry, which makes the characterization of their structural properties and segmental network dynamics difficult. Here, we report the synthesis and characterization of a series of model silicone networks modified with a specific class of silicone-resin known as MQ-resin using Raman and advanced nuclear magnetic resonance (NMR) spectroscopy methods. Raman spectroscopy was successfully used to quantify the contribution of the MQ-resin to the network, to determine the type of MQ-resin present in the network, and to investigate the completeness of the network cross-linking reaction. Furthermore, solid-state and 1H double-quantum (DQ) NMR spectroscopies were used not only as a detection method for the MQ-resins but also to quantify changes in the segmental dynamics of the network as a function of MQ-resin concentration. The combination of Raman and NMR spectroscopies describes a series of samples where the MQ-resin particles and PDMS chains maintain their independent segmental dynamics up to high concentrations of MQ-resins (40–50% MQ), where the physical properties of the resin dominate the physical properties of the overall network. The results from our spectroscopic analyses are consistent with the results from macroscopic characterization techniques such as solvent uptake and mechanical testing. The spectroscopic insights into the structure–property relationships of PDMS-MQ composites presented in this study are a valuable tool not only for the synthesis and reverse engineering of future generations of commercial silicone elastomers but also for understanding the mechanisms of aging and degradation over the material lifetime.

36 MATERIALS SCIENCE↗

Online evolutionary neural architecture search for multivariate non-stationary time series forecasting

Time series forecasting (TSF) is one of the most important tasks in data science. TSF models are usually pre-trained with historical data and then applied on future unseen datapoints. However, real-world time series data is usually non-stationary and models trained offline usually face problems from data drift. Models trained and designed in an offline fashion can not quickly adapt to changes quickly or be deployed in real-time. To address these issues, this work presents the Online NeuroEvolution-based Neural Architecture Search (ONE-NAS) algorithm, which is a novel neural architecture search method capable of automatically designing and dynamically training recurrent neural networks (RNNs) for online forecasting tasks. Without any pre-training, ONE-NAS utilizes populations of RNNs that are continuously updated with new network structures and weights in response to new multivariate input data. ONE-NAS is tested on real-world, large-scale multivariate wind turbine data as well as the univariate Dow Jones Industrial Average (DJIA) dataset. These results demonstrate that ONE-NAS outperforms traditional statistical time series forecasting methods, including online linear regression, fixed long short-term memory (LSTM) and gated recurrent unit (GRU) models trained online, as well as state-of-the-art, online ARIMA strategies. Additionally, results show that utilizing multiple populations of RNNs which are periodically repopulated provide significant performance improvements, allowing this online neural network architecture design and training to be successful.

97 MATHEMATICS AND COMPUTING↗

Microreactor Automated Control System Test Bed Digital Architecture for Real-Time, Hardware-in-the-Loop Simulation

This work describes progress made towards the development of a real-time hardware-in-the-loop (HIL) test bed for non-nuclear testing of microreactor control schemes and failure modes. Non-nuclear testing is a crucial step in developing robust control algorithms for managing microreactor dynamics. The creation of an HIL simulation harnesses the realistic dynamics of physical analogue systems while additionally considering the challenges of variable communication delay. This collaborative effort between Oak Ridge National Laboratory and Idaho National Laboratory has resulted in a LabVIEW-based gRPC communication protocol which couples a TRANSFORM Modelica simulation of nuclear components to the ViBRANT physical hardware for realistic feedback and visual representation of control action in real time. A modular python client structure is developed to manage FMU-based Modelica simulation and real-time gRPC communication. HIL testing suggests that the modeled reactor with natural convection molten salt loop coolant configuration responds well to PID control of drum positioning for modulation of reactor core power, however, future efforts will be made to explore the added thermal inertial delay of system level control and downstream demand changes. Development of this platform with a generalized methodology provides a foundation for exploring a variety of reactor configurations and failure modes in rapid order to provide insight into the most effective avenues of study for further research and development.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗

Origin of Metal-Insulator Transition in Rare-Earth Nickelates

Rare-earth nickelates RNiO3 (R=rare-earth element) undergo coupled structural, metal-insulator, and magnetic changes as temperature is lowered. Because the metal-insulator transition often occurs together with a symmetry-lowering distortion, it is commonly viewed as lattice driven. Here we use QSGW calculations to separate the roles of spin and structure. In the high-symmetry Pbnm phase, imposing spin disproportionation already starts to open an electronic gap, although the undistorted lattice cannot stabilize a full insulating state in both spin channels. In the low-symmetry P21/n phase, removing the spin disproportionation destroys the insulating solution even though the bond disproportionation remains. These tests show that spin disproportionation is the primary electronic driver of gap formation, while structural disproportionation acts as the enabler that allows the inequivalent Ni states to become spatially separated and fully insulating. As an explicit finite-temperature example, machine-learned molecular dynamics for NdNiO3 at 220 K shows that a nominally high-symmetry Pbnm structure dynamically samples local Ni-O bond disproportionation, while retaining Pbnm symmetry on average. This illustrates a general structural channel by which thermal fluctuations in the high-symmetry phase can help stabilize locally spin-disproportionated states.

36 MATERIALS SCIENCE↗