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At least 793 records · Page 44

Solving the Orszag–Tang vortex magnetohydrodynamics problem with physics-constrained convolutional neural networks

We study the 2D Orszag–Tang vortex magnetohydrodynamics (MHD) problem through the use of physics-constrained convolutional neural networks (PCNNs) for forecasting the density, ρ, and the magnetic field, B, as well as the prediction of B given the velocity field v of the fluid. In addition to translation equivariance from the convolutional architecture, other physics constraints were embedded: absence of magnetic monopoles, non-negativity of ρ, use of only relevant variables, and the periodic boundary conditions of the problem. The use of only relevant variables and the hard constraint of non-negative ρ were found to facilitate learning greatly. The divergenceless condition ∇·B=0 was implemented as a hard constraint up to machine precision through the use of a magnetic potential to define B=∇×A. Residual networks and data augmentation were also used to improve performance. This allowed for some of the residual models to function as surrogate models and provide reasonably accurate simulations. For the prediction task, the PCNNs were evaluated against a physics-informed neural network, which had the ideal MHD induction equation as a soft constraint. Several models were able to generate highly accurate fields, which are visually almost indistinguishable and have low mean squared error. Only methods with built-in hard constraints produced physical fields with ∇·B=0. The use of PCNNs for MHD has the potential to produce physically consistent real-time simulations to serve as virtual diagnostics in cases where inferences must be made with limited observables.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A gyrokinetic simulation model for 2D equilibrium potential in the scrape-off layer of a field-reversed configuration

The equilibrium potential structure in the scrape-off layer (SOL) of the field-reversed configuration (FRC) can be affected by the penetration of edge biasing applied at the divertor ends. The primary focus of the paper is to establish a formulation that accurately captures both parallel and radial variations of the two-dimensional (2D) potential in SOL. The formulation mainly describes a quasi-neutral plasma with a logical sheath boundary. A full-f gyrokinetic ion model and a massless electron model are implemented in the GTC-X code to solve for the self-consistent equilibrium potential, given fixed radial potential profiles at the boundaries. The first essential point of this 2D model lies in its ability to couple radial and parallel dynamics stemming from resistive currents and drag force on ions. The model successfully recovers the fluid force balance and continuity equations. These collisional effects on 2D potential mainly appear through the density profile changes, modifying the potential through electron pressure gradient. This means an accurate prescription of electron density and temperature profiles is important in predicting the potential structure in the FRC SOL. The Debye sheath potential and the potential profiles applied at the boundaries can be additional factors contributing to the 2D variations in SOL. This comprehensive full-f scheme holds promise for future investigations into turbulent transport in the presence of the self-consistent 2D potential together with the non-Maxwellian distributions and open boundary conditions in the FRC SOL.

Physics↗

Ferroelectric Al1 − xBxN–GaN heterostructures

This report demonstrates Al0.93B0.7N thin films grown epitaxially on n-type GaN (0002)/c-plane sapphire substrates by reactive magnetron sputtering at 300 °C. At 200 nm film thickness, the Al0.93B0.07N layers exhibit partially relaxed substrate-induced epitaxial strain, a 0.16° wide (0002) rocking curve, in-plane crystallographic registry, and sub-nanometer surface roughness. Electrically, the stack shows robust hysteresis over three frequency decades, a remanent polarization of ∼125 μC/cm2, a strongly frequency dependent coercive field, highly uniform dc leakage currents, and endurance >106 field cycles. This report validates possibilities for ferroelectric nitride integration into conventional III-nitride heterostructures with high crystalline fidelity, high electrical resistivity, and persistent hysteresis. Such materials are synthesizable at thermal budgets and temperatures compatible with back-end-of-the-line boundary conditions.

Physics↗

Properties of photocurrent and metal contacts of highly resistive ultrawide bandgap semiconductors

Ultrawide bandgap (UWBG) semiconductors inherently exhibit very high electrical resistivities. This property presents not only challenges in probing their electrical transport properties but also difficulties to fabricate, understand, and characterize the electrical properties of metal contacts on these materials. Here, we report the measurements and analysis of the applied electric field dependence of photocurrent to reveal the effect of metal contacts on the transport properties of highly resistive h-BN. Our results indicate that even for h-BN with a room temperature resistivity as high as 1014 Ω cm, the as-deposited metal contact is not a completely blocking type as commonly assumed in previous analyses for other large bandgap insulating materials. By modifying the boundary condition between the metal/semiconductor interface, a quantitative description has been obtained, which can be used to determine if the metal contact is Ohmic or blocking type. This quantitative description should be applicable to all UWBG semiconductors with extremely high electrical resistivities. The work also provides a better understanding of how the metal contact type affects the transport properties of UWBG semiconductors in general.

Physics↗

Critical slowing of the spin and charge density wave order in thin film Cr following photoexcitation

We report on the evolution of the charge density wave (CDW) and spin density wave (SDW) orders of a chromium film following photoexcitation with an ultrafast optical laser pulse. The CDW is measured by ultrafast time-resolved x-ray diffraction of the CDW satellite that tracks the suppression and recovery of the CDW following photoexcitation. We find that as the temperature of the film approaches a discontinuous phase transition in the CDW and SDW orders, the time scales of recovery increase exponentially from the expected thermal time scales. We extend a Landau model for SDW systems to account for this critical slowing with the appropriate boundary conditions imposed by the geometry of the thin film system. This model allows us to assess the energy barrier between the available CDW/SDW states with different spatial periodicities.

36 MATERIALS SCIENCE↗

Electric field effects during disruptions

Tokamak disruptions are associated with breaking magnetic surfaces, which makes magnetic field lines chaotic in large regions of the plasma. The enforcement of quasi-neutrality in a region of chaotic field lines requires an electric potential that has both short and long correlation distances across the magnetic field lines. The short correlation distances produce a Bohm-like diffusion coefficient ∼Te/eB and the long correlation distances aT produce a large scale flow ∼Te/eBaT. This cross-field diffusion and flow are important for sweeping impurities into the core of a disrupting tokamak. The analysis separates the electric field in a plasma into the sum of a divergence-free, E→B, and a curl-free, E→q, part, a Helmholtz decomposition. The divergence-free part of E→ determines the evolution of the magnetic field. The curl-free part enforces quasi-neutrality, E→q=−∇→Φq. Magnetic helicity evolution gives the required boundary condition for a unique Helmholtz decomposition and an unfortunate constraint on steady-state tokamak maintenance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗

Drift kinetic electrostatic simulations of the edge localized mode heat pulse

In the present work, electrostatic drift kinetic simulations of parallel plasma transport within the tokamak scrape-off layer (SOL) are conducted using the COGENT code. The SOL configuration is represented in one-dimensional slab geometry, incorporating a heat source localized in the midplane. The heat source parameters correspond to those characterizing edge-localized modes observed in the Joint European Torus (JET) tokamak. The numerical model includes kinetic treatment of both ions and electrons, a simplified model for the gyrokinetic Poisson equation that allows one to step over short time scales associated with fast electrostatic shear Alfvèn waves, and the logical sheath boundary condition (LSBC) that enforces global system quasineutrality. A third-order accurate LSBC is derived to be consistent with the third-order accurate upwind advection scheme utilized in the code, and it was shown to noticeably impact the simulation results, especially parallel heat flux at the target plate. The findings of this study are in agreement with results from preceding fluid and kinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Classifying photonic topology using the spectral localizer and numerical K -theory

Recently, the spectral localizer framework has emerged as an efficient approach for classifying topology in photonic systems featuring local nonlinearities and radiative environments. In nonlinear systems, this framework provides rigorous definitions for concepts such as topological solitons and topological dynamics, where a system’s occupation induces a local change in its topology due to nonlinearity. For systems embedded in radiative environments that do not possess a shared bulk spectral gap, this framework enables the identification of local topology and shows that local topological protection is preserved despite the lack of a common gap. However, as the spectral localizer framework is rooted in the mathematics of C*-algebras, and not vector bundles, understanding and using this framework requires developing intuition for a somewhat different set of underlying concepts than those that appear in traditional approaches for classifying material topology. In this tutorial, we introduce the spectral localizer framework from a ground-up perspective and provide physically motivated arguments for understanding its local topological markers and associated local measure of topological protection. In doing so, we provide numerous examples of the framework’s application to a variety of topological classes, including crystalline and higher-order topology. We then show how Maxwell’s equations can be reformulated to be compatible with the spectral localizer framework, including the possibility of radiative boundary conditions. To aid in this introduction, we also provide a physics-oriented introduction to multi-operator pseudospectral methods and numerical K-theory, two mathematical concepts that form the foundation for the spectral localizer framework. Finally, we provide some mathematically oriented comments on the C*-algebraic origins of this framework, including a discussion of real C*-algebras and graded C*-algebras that are necessary for incorporating physical symmetries. Looking forward, we hope that this tutorial will serve as an approachable starting point for learning the foundations of the spectral localizer framework.

97 MATHEMATICS AND COMPUTING↗

Simulations of saturated MHD activity in the HBT-EP tokamak

The NIMROD code is used to perform simulations of MHD activity in the HBT-EP tokamak, including the effect of a resistive wall. Linear simulations are conducted to scan current and pressure profiles to establish self-consistent baseline equilibria that result in MHD instabilities with low error between experimental diagnostics and synthetic equivalents. A family of such equilibria is found with relatively peaked current and pressure profiles. Nonlinear simulations are performed using the optimal equilibrium, which is linearly unstable to a Resistive Wall Mode—stable in the ideal wall limit and with an Alfvénic growth rate in the no-wall limit. Using resistive wall boundary conditions, nonlinear Hall MHD simulations yield a rotating, saturated n=1 mode similar to the type observed experimentally in HBT-EP discharges. An n=1 mode around the q=2 surface mediates a localized axisymmetric perturbation that flattens the plasma current from a linearly unstable state to a 3D, rotating, stable state. During the saturated period, periodic changes in inter-diagnostic phase lag allow for qualitative estimations of effective, macroscopic transport coefficients used in MHD closure models and could be extended to model post-disruption MHD structure rotation after thermal quenches seen in HBT-EP.

Arnold, David A. (ORCID:0009000059535761)↗

An enrichment wall modeling framework for spectral element methods

In the present work, a first-of-its-kind enrichment wall-model is developed within the spectral element method (SEM) framework for large-eddy simulations (LES) of wall-bounded turbulent flows. The method augments the polynomial solution in the wall-adjacent elements with an analytical law-of-the-wall enrichment function representing the mean velocity near the wall. In the solution representation, this enrichment function captures the large gradients in the boundary layer, which allows the polynomial modes to represent the turbulent fluctuations. The enriched solution is able to resolve the shear stress at the wall without any modification to the no-slip wall boundary conditions, which allows for greater accuracy in the near-wall region compared to traditional methods. The enrichment wall modeling approach is implemented in a high-order SEM computational fluid dynamics solver, Nek5000, and its performance is assessed in turbulent channel flow wall-modeled LES for a range of Reynolds numbers. It is demonstrated that the enrichment wall-model improves solution accuracy on under-resolved near-wall grids as compared to traditional shear stress wall-models.

42 ENGINEERING↗

An experimental platform for investigating astrophysically relevant magnetized plasma jets on the COBRA facility

A new platform has been developed for the 1-MA COBRA generator to investigate the physical processes affecting the formation, collimation, and stability of high-speed outflows in magnetically driven laboratory plasma jets. Such experiments serve as diagnostically accessible surrogates for astrophysical jets under the assumption that the underlying dynamics are scale invariant. In contrast to previous current driven high energy density laboratory jet experiments that use radial/conical wire arrays or foils, the platform described here uses azimuthally symmetric gas-puff injection. This avoids the ablation phase from a solid target, allowing the jets to develop earlier and be driven longer without depleting their mass source and disrupting. A permanent magnet provides an initial poloidal magnetic field, which links the two concentric electrodes and mimics the boundary conditions of a star-accretion disk system. Extended magnetohydrodynamic effects can be assessed using a polarity convolute, which allows for reversal of the electrode bias. The resulting plasma jets exhibit remarkable stability, persisting for hundreds of nanoseconds and achieving aspect ratios ≳30:1.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spherical and sessile droplet dynamics by fluctuating hydrodynamics

We simulate the mesoscopic dynamics of droplets formed by phase-separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in contact with a solid surface are studied. Our model combines a Cahn–Hilliard formulation with incompressible fluctuating hydrodynamics; for sessile droplets, the fluid–solid contact angle is specified as a boundary condition. Deterministic simulations with an applied body force are used to measure the droplets' mobility from which a diffusion coefficient is obtained using the Einstein relation. Stochastic simulations are independently used to obtain a diffusion coefficient from a linear fit of the variance of a droplet's position with time. In some scenarios, these two measurements give the same value but not in the case of a spherical droplet initialized near a slip wall or in the case of sessile droplets with large contact angles (≥90°) on both slip and no-slip surfaces.

Bell, John B↗

Validation of a comprehensive first-principles-based framework for predicting the performance of future stellarators

This paper presents the validation of the GENE-KNOSOS-Tango framework for recovering both the steady-state plasma profiles in the considered radial domain and selected turbulence trends in a stellarator. This framework couples the gyrokinetic turbulence code GENE, the neoclassical transport code KNOSOS, and the transport solver Tango in a multi-timescale simulation feedback loop. Ion-scale kinetic-electron and electron-scale adiabatic-ion flux-tube simulations were performed to evolve the density and temperature profiles for four OP1.2b W7-X scenarios. The simulated density and temperature profiles showed good agreement with the experimental data using a reasonable set of boundary conditions. Equally important was the reproduction of observed trends for several turbulence properties, such as density fluctuations and turbulent heat diffusivities. Key effects were also touched upon, such as electron-scale turbulence and the neoclassical radial electric field shear. The validation of the GENE-KNOSOS-Tango framework enables credible predictions of physical phenomena in stellarators and reactor performance based on a given set of edge parameters.

Gyrokinetic simulations↗

Finite-element-based simulations of electrodes for CO 2 cascade reduction reactions

The multielectron reduction of CO 2 to liquid fuels could be a path to scalable energy storage, but reaching this goal requires major advances in catalysis and systems engineering. Cascade catalysis, which couples sequential reactions without isolating intermediates, has emerged as a promising route to enhance selectivity and efficiency in CO 2 reduction (CO 2 R). In this review, we examine how finite-element-based simulations of continuum model [finite element method (FEM)] approaches are being used to analyze and guide CO 2 R cascade systems. We first outline the fundamentals of cascade catalysis and recent advances in catalytic materials (metallic, molecular, and hybrid architectures). We then focus on FEM developments at the electrode and device scales, emphasizing how these models capture transport phenomena, local microenvironments, and geometry-dependent effects. To clarify design principles, we present case studies of cascade electrodes organized in systems without and with integrated semiconductors. We further emphasize the integration of FEM with multiscale frameworks (density functional theory, molecular dynamics, kinetic Monte Carlo) and its role in bridging atomic-level insights with device-level performance. Finally, we identify current limitations and future prospects, including improved boundary conditions, coupling with operando experiments, and machine learning-accelerated model development. Together, these insights provide design principles for next-generation CO 2 R cascade systems for efficient solar fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems

Hydrodynamics provides a continuum-level description of fluid motion, but its applicability at the nanoscale becomes uncertain due to the emerging importance of molecular-level effects such as spatial heterogeneity. Hydrodynamic boundary conditions that incorporate molecular details allow us to partition the system into a near-wall region and a bulk fluid region. We identify a hydrodynamic wall located inside the fluid that determines where slip begins. By extending the hydrodynamic wall with the slip length, the position of the extrapolated wall is established. This offers a unified description of both slip and stagnant flow behaviors, with wall hydrophobicity characterized by the relative location of the extrapolated wall with respect to the physical wall. Employing this concept in analyses of equilibrium molecular dynamics (MD) and non-equilibrium MD simulations of Couette and Poiseuille flows, our results demonstrate consistency between equilibrium and non-equilibrium approaches across different flow types and confinement levels. This demonstrates the robust nature of linear response theory. We then explore the effects of fluid-wall and bulk fluid interactions on the hydrodynamic properties. These findings enhance the effectiveness of molecular-based simulations for investigating complex confined systems in nanofluidics, biology, and colloidal science, offering a complementary molecular-scale perspective to traditional continuum approaches.

flow simulations↗

Qubit lattice algorithm simulations of the scattering of a bounded two dimensional electromagnetic pulse from an infinite planar dielectric interface

Qubit lattice algorithm (QLA) simulations are performed for a two-dimensional spatially bounded pulse propagating onto a plane interface between two dielectric slabs. QLA is an initial value scheme that consists of a sequence of unitary collision and streaming operators, with appropriate potential operators, that recover Maxwell equations in inhomogeneous dielectric media to the second order in the lattice discreteness. For the case of total internal reflection, there is transient energy transfer into the second medium due to the evanescent fields as the Poynting unit vector of the pulse is rotated from its incident to reflected direction. Because of the finite spatial extent of the pulse, a self-consistent Goos–Hanchen-type displacement along the interface is found without imposing any explicit interface boundary conditions on the fields. For normal incidence, the standard Fresnel coefficients are recovered for appropriately averaged QLA fields. Energy is conserved at all times to seven significant figures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

M06-SX screened-exchange density functional for chemistry and solid-state physics

Significance Density functionals with Hartree–Fock exchange have been widely used for a wide range of chemical applications, but the nonlocal character of exchange makes long-range exchange computationally expensive for solid-state calculations with periodic boundary conditions, and full exchange is nonphysical for condensed-phase systems. Here, we present a screened-exchange (SX) density functional, M06-SX, that is especially designed to have good accuracy for both solid-state physics and chemical applications with less computational cost than full Hartree–Fock exchange. The M06-SX functional gives accuracy comparable to functionals with full Hartree–Fock exchange for predicting chemical properties of molecules, while also being practical with good accuracy for plane wave calculations on band gaps and lattice constants of solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗