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At least 1,243 records · Page 69

Algebraic Multigrid with Filtering: An Efficient Preconditioner for Interior Point Methods in Large-Scale Contact Mechanics Optimization

Large-scale contact mechanics simulations are crucial in many engineering fields such as structural design and manufacturing. In the frictionless case, contact can be modeled by minimizing an energy functional; however, these problems are often nonlinear, nonconvex, and increasingly difficult to solve as mesh resolution increases. In this work, we employ a Newton-based interior-point (IP) filter line-search method, an effective approach for large-scale constrained optimization. While this method converges rapidly, each iteration requires solving a large saddle-point linear system that becomes ill-conditioned as the optimization process converges, largely due to IP treatment of the contact constraints. Such ill-conditioning can hinder solver scalability and increase iteration counts with mesh refinement. Here, to address this, we introduce a novel preconditioner, algebraic multigrid with filtering (AMGF), tailored to the Schur complement of the saddle-point system. Building on the classical AMG solver, commonly used for elasticity, we augment it with a specialized subspace correction that filters near null space components introduced by contact interface constraints. Through theoretical analysis and numerical experiments on a range of linear and nonlinear contact problems, we demonstrate that the proposed solver achieves mesh independent convergence and maintains robustness against the ill-conditioning that notoriously plagues IP methods. These results indicate that AMGF makes contact mechanics simulations more tractable and broadens the applicability of Newton-based IP methods in challenging engineering scenarios. More broadly, AMGF is well suited for problems, optimization or otherwise, where solver performance is limited by a low-dimensional subspace, such as those arising from localized constraints, interface conditions, or model heterogeneities. This makes the method widely applicable beyond contact mechanics and constrained optimization.

Mathematics and Computing↗

Decomposing Loosely Coupled Mixed-Integer Programs for Optimal Microgrid Design

Microgrids are frequently employed in remote regions, in part because access to a larger electric grid is impossible, difficult, or compromises reliability and independence. Although small microgrids often employ spot generation, in which a diesel generator is attached directly to a load, microgrids that combine these individual loads and augment generators with photovoltaic cells and batteries as a distributed energy system are emerging as a safer, less costly alternative. In this work, we present a model that seeks the minimum-cost microgrid design and ideal dispatched power to support a small remote site for one year with hourly fidelity under a detailed battery model; this mixed-integer nonlinear program (MINLP) is intractable with commercial solvers but loosely coupled with respect to time. A mixed-integer linear program (MIP) approximates the model, and a partitioning scheme linearizes the bilinear terms. We introduce a novel policy for loosely coupled MIPs in which the system reverts to equivalent conditions at regular time intervals; this separates the problem into subproblems that we solve in parallel. We obtain solutions within 5% of optimality in at most six minutes across 14 MIP instances from the literature and solutions within 5% of optimality to the MINLP instances within 20 minutes.

97 MATHEMATICS AND COMPUTING↗

Design of axion and axion dark matter searches based on ultra high Q SRF cavities

The Superconducting Quantum Materials and Systems center is developing searches for dark photons, axions and ALPs with the goal of improving upon the current state-of-the-art sensitivity. These efforts leverage on Fermi National Accelerator expertise on ultra-high quality factor superconducting radio frequency cavities combined with the center research on quantum technology. Here we focus on multiple axion searches that utilize ~1E10 quality factor superconducting radio frequency cavities and their resonant modes to enhance the production and/or detection of axions in the cavity volume. In addition, we present preliminary results of single-mode and multi-mode nonlinearity measurements that were carried out as part of an experimental feasibility study to gain insight on the behavior of the ultra-high quality factor resonators and the experimental RF system in the regime relevant for axion searches.

43 PARTICLE ACCELERATORS↗

Programmable soft valves for digital and analog control

In soft devices, complex actuation sequences and precise force control typically require hard electronic valves and microcontrollers. Existing designs for entirely soft pneumatic control systems are capable of either digital or analog operation, but not both, and are limited by speed of actuation, range of pressure, time required for fabrication, or loss of power through pull-down resistors. Using the nonlinear mechanics intrinsic to structures composed of soft materials—in this case, by leveraging membrane inversion and tube kinking—two modular soft components are developed: a piston actuator and a bistable pneumatic switch. These two components combine to create valves capable of analog pressure regulation, simplified digital logic, controlled oscillation, nonvolatile memory storage, linear actuation, and interfacing with human users in both digital and analog formats. Three demonstrations showcase the capabilities of systems constructed from these valves: 1) a wearable glove capable of analog control of a soft artificial robotic hand based on input from a human user’s fingers, 2) a human-controlled cushion matrix designed for use in medical care, and 3) an untethered robot which travels a distance dynamically programmed at the time of operation to retrieve an object. This work illustrates pathways for complementary digital and analog control of soft robots using a unified valve design.

42 ENGINEERING↗

Supercontinuum generation in oxide and semiconductor materials (InP, Si, GaN, GaAs, PbMoO 4 , YVO 4 , ZGP, TiO 2 , diamond) pumped by radiation of the Cr:ZnS fs-MOPA system

Ultrashort light sources in the middle-infrared range are highly beneficial for applications such as gas molecular spectroscopy, remote sensing, atmospheric science, medical treatments, and light–matter interaction studies. Ultrafast lasers utilizing chromium-doped ZnS/Se (Cr:ZnS/Se) have proven to be robust and stable solutions within this spectral region. Nonlinear spectral broadening is fundamentally important, as it pushes the pulse duration limits imposed by the bandwidth of laser media. In this study, we demonstrate the spectral broadening and supercontinuum generation in several bulk materials, including InP, Si, GaN, GaAs, PbMoO 4 , YVO 4 , diamond, and TiO 2 , using pump radiation with up to 4 W average power centered at 2.35 µm from a Cr:ZnS femtosecond MOPA system. Some of the investigated materials have excellent potential as effective media for middle-infrared supercontinuum generation, demonstrating the feasibility of developing a single-cycle pulse middle-infrared laser system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W 2 ⁢CO ⁢𝑋 (𝑋=S, Se, Te)

Rashba spin-orbit coupling (RSOC) facilitates spin manipulation without relying on an external magnetic field, opening up exciting possibilities for advanced spintronic devices. In this paper, we examine the effects of crystal momentum (𝑘) nonlinearity and anisotropy on the conventional Rashba effect, with a particular focus on their impact on the spin Hall conductivity (SHC) in a newly predicted family of 2D Janus materials, W 2 ⁢CO⁢𝑋 (𝑋 =S, Se, Te). Using first-principles density functional theory calculations, we confirm the dynamical and mechanical stability of the studied 2D materials. Strikingly, this materials family exhibits pronounced nonlinear Rashba spin splitting at the Γ point of Brillouin zone near the Fermi level, which cannot be adequately described by the linear-𝑘 Rashba model. Therefore, third-order momentum contributions (𝑘 3 ) must be incorporated into the Rashba Hamiltonian. Our analysis reveals that among the studied systems, W 2 ⁢COS exhibits the highest 𝑘 3 contribution of −45.9 eV Å 3 , despite having the lowest linear Rashba constant. Here, a detailed analysis of electronic structure reveals topologically nontrivial behavior in these 2D materials, yielding sizable SHC that is primarily governed by the nonlinear Rashba effect. Notably, these materials also exhibit large spin Hall angle (0.018–2.5 at E 𝐹 ), which is comparable to that of in bulk topological insulators like Bi 2 ⁢Se 3 and Bi 2 ⁢Te 3 , and surpassing those in narrow bandgap bulk semiconductors GeTe and SnTe, as well as heavy metals such as Pt. Sizable SHC, large spin Hall angles, and the ability to tune SHC via electric fields without altering the topological properties, rooted in the crystal field splitting, underscore the potential of these materials for spintronic applications.

Electronic structure↗

Bayesian Estimation of Oscillator Parameters: Toward Anomaly Detection and Cyber-Physical System Security

Cyber-physical system security presents unique challenges to conventional measurement science and technology. Anomaly detection in software-assisted physical systems, such as those employed in additive manufacturing or in DNA synthesis, is often hampered by the limited available parameter space of the underlying mechanism that is transducing the anomaly. As a result, the formulation of anomaly detection for such systems often leads to inverse or ill-posed problems, requiring statistical treatments. Here, we present Bayesian inference of unknown parameters associated with a generic actuator considered as a representative vital element of a cyber-physical system. Via a series of experimental input-output measurements, a transfer function for the actuator is obtained numerically, which serves as our model for the proposed method. Linear, nonlinear, and delayed dynamics may be assumed for the actuator response. By devising a code-based malicious signal, we study the efficacy of Bayesian inference for its potential to produce a detection, including uncertainty quantification, with a remarkably small number of input data points. Our approach should be adaptable to a variety of real-time cyber-physical anomaly detection scenarios.

47 OTHER INSTRUMENTATION↗

Quantum kinetics of anomalous and nonlinear Hall effects in topological semimetals

Highlights: • Linear and photogalvanic anomalous Hall responses are systematically derived. • Extrinsic mechanisms of AHE include Gaussian, diffractive, hybrid skew scattering. • Diagrammatic calculations are matched to semiclassical picture of AHE. • The Pancharatnam phase of multifold fermions determines the skew scattering amplitude. • Photon-induced interband scattering are accompanied by coordinate shifts. We present a systematic microscopic derivation of the semiclassical Boltzmann equation for band structures with the finite Berry curvature based on Keldysh technique of nonequilibrium systems. In the analysis, an AC electrical driving field is kept up to quadratic order, and both cases of small and large frequencies corresponding to intra- and interband transitions are considered. In particular, this formulation is suitable for the study of nonlinear Hall effect and photogalvanic phenomena. The role of impurity scattering is carefully addressed. Specifically, in addition to previously studied side-jump and skew-scattering processes, quantum interference diffractive contributions are now explicitly incorporated within the developed framework. This theory is applied to multifold fermions in topological semimetals, for which the generic formula for the skew scattering rate from the Pancharatnam phase is obtained along with the corresponding anomalous Hall conductivity.

36 MATERIALS SCIENCE↗

Software For Advanced Large-scale Analysis Of Magnetic Confinement For Numerical Design, Engineering & Research (salamander)

As magnetic confinement fusion energy gains traction internationally to enable abundant energy production, designing components for fusion systems is a pressing challenge. During the planned lifetime of a fusion device, components evolve in extreme environments and must withstand large, repeated thermal loads and bombardment by 14 MeV neutrons, plasma ions, and neutral particles (deuterium, tritium, and helium), corrosive conditions, etc. All these physical processes take place simultaneously, interact in intricate ways, and impose important constraints that can affect performance. Experimental data is rare and costly to obtain, making design particularly challenging. Predictive computational frameworks must be an integral part of an accelerated and cost-effective design process by modeling fusion system performance in simulated environments. To better understand component degradation and operational impacts on their performance, the Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering & Research (SALAMANDER) is designed as an open-source, fully integrated, multiphysics, multiscale, NQA-1 compliant framework facilitating 3D, high-fidelity fusion system modeling. To that end, SALAMANDER is a MOOSE-based framework, and therefore leverages MOOSE upstream libraries such as PETSc and libMesh to deliver sophisticated finite element, finite volume, and nonlinear solver technology for fusion energy simulations. SALAMANDER couples MOOSE physics module capabilities—such as thermal hydraulics, heat conduction, Navier-Stokes, and thermomechanics—with tritium transport via TMAP8, neutronics via Cardinal, and nascent particle-in-cell capabilities. Direct simulation Monte Carlo methods will be used to address neutral transport near the walls. By coupling all these physics in an integrated application, SALAMANDER will enable high-fidelity modeling of irradiation levels and plasma exposure conditions of plasma facing components and their impact on heat and tritium distributions, as well as the resulting mechanical constraints experienced by the plasma facing components and performance of blanket systems. Furthermore, SALAMANDER will be particularly suited for engineering studies thanks to the stochastic tool module readily available in MOOSE, allowing for extended uncertainty quantification and risk analysis studies. It is also able to use computer-aided design (CAD) meshes to model complex geometries, which is indispensable for fusion systems. SALAMANDER therefore supports design, safety, engineering, and research projects for magnetic confinement fusion systems

Simon, Pierre-Clement [Idaho National Laboratory (↗

Towards sharp error analysis of extended Lagrangian molecular dynamics

The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints by introducing a fictitious mass ε for the latent variables and solving a set of singularly perturbed ordinary differential equations. While favorable numerical performance of XLMD has been demonstrated in several different contexts in the past decade, mathematical analysis of the method remains scarce. Here, we propose the first error analysis of the XLMD method in the context of a classical polarizable force field model. While the dynamics with respect to the atomic degrees of freedom are general and nonlinear, the key mathematical simplification of the polarizable force field model is that the constraints on the latent variables are given by a linear system of equations. We prove that when the initial value of the latent variables is compatible in a sense that we define, XLMD converges as the fictitious mass ε is made small with $\mathscr{O}$(ε) error for the atomic degrees of freedom and with $\mathscr{O}$($\sqrt{ε}$) error for the latent variables, when the dimension of the latent variable d' is 1. Furthermore, when the initial value of the latent variables is improved to be optimally compatible in a certain sense, we prove that the convergence rate can be improved to $\mathscr{O}$(ε) for the latent variables as well. Numerical results verify that both estimates are sharp not only for d'=1, but also for arbitrary d'. In the setting of general d', we do obtain convergence, but with the non-sharp rate of $\mathscr{O}$($\sqrt{ε}$) for both the atomic and latent variables.

74 ATOMIC AND MOLECULAR PHYSICS↗

CU-BENs: A structural modeling finite element library

The present work discusses capabilities within the finite element library CU-BENs. CU-BENs focuses on applying the finite element method to structural mechanics problems encountered within the context of inverse problems and partitioned fluid–structure interaction; thus element formulations are primarily of a structural type — truss, frame, and triangular discrete Kirchhoff theory shells. CU-BENs defaults to the skyline sparse storage scheme for the system matrix, but also supports other storage schemes when using external libraries such as LAPACK and UMFPACK. CU-BENs includes built-in nonlinear solution strategies, such as the Newton Raphson method and modified spherical arc length method, that are available within static analyses as well within the context of transient dynamic analyses involving a generalized-α implementation of the Newmark implicit time integration scheme.

97 MATHEMATICS AND COMPUTING↗

Measurement bias in self-heating x-ray free electron laser experiments from diffraction studies of phase transformation in titanium

X-ray self-heating is a common by-product of X-ray Free Electron Laser (XFEL) techniques that can affect targets, optics, and other irradiated materials. Diagnosis of heating and induced changes in samples may be performed using the x-ray beam itself as a probe. However, the relationship between conditions created by and inferred from x-ray irradiation is unclear and may be highly dependent on the material system under consideration. Here, we report on a simple case study of a titanium foil irradiated, heated, and probed by a MHz XFEL pulse train at 18.1 keV delivered by the European XFEL using measured x-ray diffraction to determine temperature and finite element analysis to interpret the experimental data. We find a complex relationship between apparent temperatures and sample temperature distributions that must be accounted for to adequately interpret the data, including beam averaging effects, multivalued temperatures due to sample phase transitions, and jumps and gaps in the observable temperature near phase transformations. The results have implications for studies employing x-ray probing of systems with large temperature gradients, particularly where these gradients are produced by the beam itself. Finally, this study shows the potential complexity of studying nonlinear sample behavior, such as phase transformations, where biasing effects of temperature gradients can become paramount, precluding clear observation of true transformation conditions.

Crystallography↗

GFiRe—Gauge Field integrator for Reheating

We present a new numerical algorithm and code, GFiRe, for solving the nonlinear evolution of Abelian gauge fields coupled to complex scalar fields in homogeneous and isotropic spacetimes. We adopt a hybrid approach to solving the system: the spatial derivatives are discretized using standard Lattice Gauge Field Theory techniques, whereas the time evolution of the fields and scale factor is implemented with explicit, composite, symplectic integrators. An important property of our compound algorithm is that the discretized Gauss constraint is respected exactly, regardless of the order of the symplectic integrator. This remains true even when the background expansion is computed “self-consistently”; that is, when the expansion history is computed using spatial averaged components of the energy momentum tensor in the simulation volume. Hence, our code can also be used in cases where the fields dominate the energy density of the universe, for example, during reheating after inflation. We test the algorithm in scenarios of reheating where the inflaton is a complex scalar field with a potential ∝(2|Φ| 2 - v 2 ) 2 and is coupled to an Abelian gauge field. Tracing the evolution of the system through complex dynamics (including resonant excitation of fields, backreaction, formation of solitons, and changes in the equation of state) in a self-consistently expanding universe, we find the energy conservation violation (<10 -4 ) to be very stable and the Gauss constraint violation (<10 -6 ) to be dominated by differencing noise.

79 ASTRONOMY AND ASTROPHYSICS↗

Dynamics and transport in the boundary-driven dissipative Klein-Gordon chain

Motivated by experiments on chains of superconducting qubits, we consider the dynamics of a classical Klein-Gordon chain coupled to coherent driving and subject to dissipation solely at its boundaries. As the strength of the boundary driving is increased, this minimal classical model recovers the main features of the "dissipative phase transition" seen experimentally. Between the transmitting and non-transmitting regimes on either side of this transition (which support ballistic and diffusive energy transport respectively), we observe additional dynamical regimes of interest. These include a regime of superdiffusive energy transport at weaker driving strengths, together with a "dissipative breather crystal" regime at stronger driving strengths, which is characterized by emergent translation symmetry, ballistic energy transport, and coherent oscillations of a nonlinear normal mode. Here, we propose a non-local Lyapunov exponent as an experimentally measurable diagnostic of many-body chaos in this system, and more generally in open systems that are only coupled to an environment at their boundaries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Deep Factorization Machine Learning for Disaggregation of Transmission Load Profiles with High Penetration of Behind-The-Meter Solar

The ever-growing integration of distributed energy resources (DERs), especially behind-the-meter (BTM) solar generations, poses imperative operational challenges to system operators such as regional transmission organizations (RTOs). It is important for RTOs to effectively and accurately extract actual load profiles at the transmission level for a single node with significant BTM solar injection. This paper first illustrates the necessity of disaggregating the daily actual load profile of a single node. Furthermore, by segmenting nodes with selected timeseries features, nodes with significant BTM solar generation are identified. Lastly, a bi-level framework is proposed, comprising reference node disaggregation and DeepFM nodal disaggregation, aimed at disaggregating the nodal load profiles from which system operators require more information. By adopting a hybrid Deep Factorization Machine (DeepFM) model, the model achieve accurate results by extracting both linear and nonlinear relations between nodes in the same region and the zonal load and nodal load profile. To overcome the lack of ground truth, this paper segments the load profile into daytime, nighttime, and zero-crossing points and utilizes the latter two for evaluation purposes. The proposed disaggregation procedure is validated using real world, minute-level, normalized, and anonymized nodal data in the PJM service territory.

42 ENGINEERING↗

Correlation-Aided Robust Decentralized Dynamic State Estimation of Power Systems with Unknown Control Inputs

This paper proposes a correlation-aided robust adaptive unscented Kalman filter for power system decentralized dynamic state estimation with unknown inputs, termed as robust AUKF-UI. The temporal and spatial correlations among the unknown inputs are used to derive a vector auto-regressive (VAR) model in an adaptive manner. This VAR model is further integrated together with state transition and measurement models for joint state and unknown inputs estimation. This allows taking into account the implicit cross-correlations between the states and the unknown inputs. As a result, the rank requirement for unknown input vector estimation is relaxed and the local generator frequency measurement is not required. The temporal correlations of time series innovation vectors, predicted state and input vectors are also leveraged by the robust AUKFUI to detect, identify and process bad data. Without these correlations, it is very challenging to address bad data with unknown inputs. Simulation results carried out on the IEEE 39-bus system demonstrate that the proposed robust AUKF-UI achieves much better results than other methods in the presence of low measurement redundancy, strong nonlinearity, and bad data.

Zhao, Junbo↗

Pretest Modeling A Spent Nuclear Fuel Seismic Shake Test

The U.S. Department of Energy Spent Fuel and Waste Science and Technology (SFWST) program is planning to conduct a series of full-scale shake table tests to simulate hypothetical earthquake conditions and record the response of surrogate spent nuclear fuel (SNF) assemblies in a dry canister storage system mockup. The shake table motions will represent a range of hypothetical earthquake conditions at hypothetical locations in the continental U.S. to generally define the range of mechanical loads that SNF can be expected to experience during extended dry storage periods. This paper describes the pretest predictions made with LS-DYNA models of the mockup storage systems. The test will use two dry storage system configurations, a mockup vertical concrete cask (VCC) and a mockup horizontal storage module (HSM). The test will use a production-quality canister and basket. Within the canister will be four instrumented fuel assemblies with fuel rods containing surrogate mass and 28 instrumented dummy assemblies that are intended to match the mass and outer dimension of a fuel assembly. The finite element models include models of the VCC and HSM on the shake table to calculate the system level dynamic responses and separate single fuel assembly models to calculate stress and strain in fuel assembly components. Both types of models include nonlinear behavior like rod-to-rod contact and the ability for VCC’s to rock and slide. This paper presents the expected response of the VCC, HSM, and fuel assemblies to the shake table testing that is planned to start in April of 2024. The earthquake conditions represent seismic hazards in the 2,000-to-20,000-year return period range. The test data is expected to confirm the expectation that fuel rod cladding will remain intact, fuel assembly structural components like guide tubes will remain intact, and no significant VCC sliding or tipping will occur in the range of conditions to be tested with the shake table.

Klymyshyn, Nicholas A.↗