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At least 739 records · Page 41

CaloChallenge 2022: a community challenge for fast calorimeter simulation

Here, we present the results of the ‘Fast Calorimeter Simulation Challenge 2022’—the CaloChallenge. We study state-of-the-art generative models on four calorimeter shower datasets of increasing dimensionality, ranging from a few hundred voxels to a few tens of thousand voxels. The 31 individual submissions span a wide range of current popular generative architectures, including variational autoencoders (VAEs), generative adversarial networks (GANs), normalizing flows, diffusion models, and models based on conditional flow matching. We compare all submissions in terms of quality of generated calorimeter showers, as well as shower generation time and model size. To assess the quality we use a broad range of different metrics including differences in one-dimensional histograms of observables, KPD/FPD scores, AUCs of binary classifiers, and the log-posterior of a multiclass classifier. The results of the CaloChallenge provide the most complete and comprehensive survey of cutting-edge approaches to calorimeter fast simulation to date. In addition, our work provides a uniquely detailed perspective on the important problem of how to evaluate generative models. As such, the results presented here should be applicable for other domains that use generative AI and require fast and faithful generation of samples in a large phase space.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Supporting Simulation Families in Nuclear Reactor Workflows SBIR Phase I. Final Scientific/Technical Report

The US Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) Toolkit has accelerated both the solutions to existing problems and deployment of new designs for current and advanced reactors. Within the toolkit, there exist various families of simulation tools that target specific aspects of a multi-physics simulation for a nuclear reactor. Tools within a specific family vary in both complexity and fidelity as well as the types of resources they require. To complement the NEAMS effort, the Computational Model Builder (CMB) has been designed to provide a graphical user interface to design and execute nuclear reactor workflows. Previously, we had designed a workflow in CMB to design and prepare for execution a neutronics simulation using DIF3D, a diffusion and transport solver developed at Argonne National Laboratory. For this Phase I effort, we extended CMB’s reactor modeling tools to design and execute a workflow using Proteus-SN, a higher-fidelity transport solver developed at Argonne with more preparatory requirements from the workflow. Furthermore, this workflow was designed to maximize the common features of the two workflows, describing the analogous tasks between the workflows as belonging to a “simulation family”. This perspective facilitates the abstraction of the neutronics simulations to a single bifurcated workflow, allowing the engineer to design a reactor and then choose the appropriate simulation according to his or her needs for fidelity and computational cost.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Bounce-averaged theory in arbitrary multi-well plasmas: solution domains and the graph structure of their connections

Bounce-averaged theories provide a framework for simulating relatively slow processes, such as collisional transport and quasilinear diffusion, by averaging these processes over the fast periodic motions of a particle on a closed orbit. This procedure dramatically increases the characteristic time scale and reduces the dimensionality of the modelled system. The natural coordinates for such calculations are the constants of motion (COM) of the fast particle motion, which by definition do not change during an orbit. However, for sufficiently complicated fields – particularly in the presence of local maxima of the electric potential and magnetic field – the COM are not sufficient to specify the particle trajectory. In such cases, multiple domains in COM space must be used to solve the problem, with boundary conditions enforced between the domains to ensure continuity and particle conservation. Previously, these domains have been imposed by hand, or by recognising local maxima in the fields, limiting the flexibility of bounce-averaged simulations. Here, we present a general set of conditions for identifying consistent domains and the boundary condition connections between the domains, allowing the application of bounce-averaged theories in arbitrarily complicated and dynamically evolving electromagnetic field geometries. We also show how the connections between the domains can be represented by a directed graph, which can help to succinctly represent the trajectory bifurcation structure.

fusion plasma↗

Electrochemical Amyloid β Immunosensor Based on Ti 3 C 2 T x MXene Nanosheets

Alzheimer’s disease (AD) is the most common neurodegenerative disease and a major health-care problem. More than 55 million people in the world, including 6.7 million Americans, are living with AD. As AD is characterized by production and deposition of β-amyloid peptide (Aβ) in the brain, Aβ is considered as a potential biomarker for diagnosing and monitoring the progression of AD. Nanomaterials-based electrochemical immunosensor is one of the most promising methods for early diagnosis and therapeutic of AD, due to its highly selective, sensitive, and label-free advantages. The graphene-like two-dimensional (2D) MXene nanosheets have shown large surface area, good conductivity, biocompatibility, high ion transport, and low diffusion barrier, attracting attention in recent years to use it as the nanomaterial substrate for biosensor fabrication. In this paper, we presented a Ti 3 C 2 T x MXene nanosheets-based electrochemical immunosensor to detect trace Aβ for early diagnosis of AD.

59 BASIC BIOLOGICAL SCIENCES↗

A Hybrid Finite-Volume, Discontinuous Galerkin Discretization for the Radiative Transport Equation

In this report we propose a hybrid spatial discretization for the radiative transport equation that combines a second-order discontinuous Galerkin (DG) method and a second-order finite-volume (FV) method. The strategy relies on a simple operator splitting that has been used previously to combine different angular discretizations. Unlike standard FV methods with upwind fluxes, the hybrid approach is able to accurately simulate problems in scattering dominated regimes. However, it requires less memory and yields a faster computational time than a uniform DG discretization. In addition, the underlying splitting allows naturally for hybridization in both space and angle. Numerical results are given to demonstrate the efficiency of the hybrid approach in the context of discrete ordinate angular discretizations and Cartesian spatial grids.

97 MATHEMATICS AND COMPUTING↗

A regularized deconvolution method for turbulent closure modeling in implicitly filtered large-eddy simulation

Turbulence closure models that are based on a regularized deconvolution method (RDM) are proposed for application to implicitly filtered Large-Eddy Simulation (LES). This method reconstructs sub-grid scale contributions by approximately recovering filtered quantities through an optimization approach. Physical principles on the boundedness and conservation of reconstructed quantities are preserved by constraining the optimization problem. Further, to account for effects of scales that are not resolved in implicitly filtered LES, a reconstruction method is proposed that combines sub-grid projection and energy-similarity to enrich unresolved scales. With this method, closure models are developed for turbulent scalar fluxes and turbulence–chemistry interaction that are intrinsically consistent with the LES formulation. These closure models are evaluated in application to a piloted turbulent jet flame with inhomogeneous inlet composition, in which combustion is represented by a two-scalar manifold model. The RDM-formulation is benchmarked against simulations obtained using a presumed PDF method and eddy diffusivity closure model. In partially-premixed flame regions, it is observed that RDM improves the prediction of turbulent mixing, and faster grid convergence is observed for results with RDM compared to simulations employing a presumed PDF method.

42 ENGINEERING↗

Sustainable upcycling of polyethylene waste to compatibilizers and valuable chemicals

Controllable functionalization of polyethylene (PE) waste could generate new polymeric materials that are generally difficult to manufacture sustainably while also addressing the growing plastics waste problem. However, these modifications remain challenging due to the inherent stability of the PE backbone. Non-thermal atmospheric plasma enables molecular activation under mild conditions while utilizing renewable energy but is primarily employed for surface modification, as plasmas do not penetrate the bulk of materials. Herein, controllable bulk oxidative functionalization of PE wax (PEW) and low-density PE (LDPE) of varying molecular weights was achieved, with up to 6 mol% oxygen incorporation, by manipulating melt viscosity. This functionalization was accomplished either through temperature adjustment or by introducing a melt viscosity modifier, removable via simple extraction methods, to reduce LDPE viscosity, enhance diffusion and chain mobility, and enable bulk oxidation. The oxidized LDPE induces compatibilization in blends of poly(lactic acid) (PLA) and LDPE with improved interfacial adhesion and mechanical properties, such as a 70% increase in elongation-at-break values vs. the control. These findings pave the way for catalyst-free upcycling of direct plastics waste and plastics waste-derived products, enabling the creation of high-value products across various markets.

Plastic upcycling↗

Scalable hierarchical PDE sampler for generating spatially correlated random fields using nonmatching meshes: Scalable hierarchical PDE sampler using nonmatching meshes

This work describes a domain embedding technique between two nonmatching meshes used for generating realizations of spatially correlated random fields with applications to large-scale sampling-based uncertainty quantification. The goal is to apply the multilevel Monte Carlo (MLMC) method for the quantification of output uncertainties of PDEs with random input coefficients on general and unstructured computational domains. We propose a highly scalable, hierarchical sampling method to generate realizations of a Gaussian random field on a given unstructured mesh by solving a reaction–diffusion PDE with a stochastic right-hand side. The stochastic PDE is discretized using the mixed finite element method on an embedded domain with a structured mesh, and then, the solution is projected onto the unstructured mesh. This work describes implementation details on how to efficiently transfer data from the structured and unstructured meshes at coarse levels, assuming that this can be done efficiently on the finest level. We investigate the efficiency and parallel scalability of the technique for the scalable generation of Gaussian random fields in three dimensions. An application of the MLMC method is presented for quantifying uncertainties of subsurface flow problems. Here, we demonstrate the scalability of the sampling method with nonmatching mesh embedding, coupled with a parallel forward model problem solver, for large-scale 3D MLMC simulations with up to 1.9·109 unknowns.

97 MATHEMATICS AND COMPUTING↗

An MPMD approach coupling electromagnetic continuum mechanics approximations in ALEGRA

In this work, two complementary approximations for describing aspects of continuum electromagnetics in moving media are discussed: electroquasistatic and magnetoquasistatic. Each has been implemented in the finite element shock code ALEGRA for modeling dynamic electromechanical phenomena on typical engineering time scales, with fully integrated circuit coupling. The approximations can be obtained by consistent asymptotic balancing of Maxwell’s equations relative to timescales associated with magnetic diffusion, charge relaxation, and electromagnetic wave propagation. In ALEGRA, the electroquasistatic approximation is used for ferroelectric (FE) modeling, while the magnetoquasistatic approximation is used for magnetohydrodynamic (MHD) modeling. In this paper we introduce for the first time a detailed derivation of a useful quasi-steady “low-R m ” variant of the MHD approximation applicable for cases, such as with detonators, where the thermodynamic pressure arising from Joule heating dominates over magnetic forces. An additional purpose of this paper is to present a coupling mode using Multiple Program-Multiple Data (MPMD) message passing communication that allows the user to run 3D FE problems together with 2D and/or 3D MHD problems with the respective simulation domains coupled through a common circuit equation. The MPMD coupling capability is used here to model the dynamic coupling of a notional ferroelectric generator with an RP-87 exploding bridgewire detonator. The simulated bridgewire heats up and bursts under current generated by simulated depoling of the ferroelectric generator, as a demonstration of the MPMD capability.

42 ENGINEERING↗

High-speed 3D shape measurement using the optimized composite fringe patterns and stereo-assisted structured light system

In this study, we propose a high-speed 3D shape measurement technique based on the optimized composite fringe patterns and stereo-assisted structured light system. Stereo phase unwrapping, as a new-fashioned method for absolute phase retrieval based on the multi-view geometric constraints, can eliminate the phase ambiguities and obtain a continuous phase map without projecting any additional patterns. However, in order to ensure the stability of phase unwrapping, the period of fringe is generally around 20, which limits the accuracy of 3D measurement. To solve this problem, we develop an optimized method for designing the composite pattern, in which the speckle pattern is embedded into the conventional 4-step phase-shifting fringe patterns without compromising the fringe modulation, and thus the phase measurement accuracy. We also present a simple and effective evaluation criterion for the correlation quality of the designed speckle pattern in order to improve the matching accuracy significantly. When the embedded speckle pattern is demodulated, the periodic ambiguities in the wrapped phase can be eliminated by combining the adaptive window image correlation with geometry constraint. Finally, some mismatched regions are further corrected based on the proposed regional diffusion compensation technique (RDC). These proposed techniques constitute a complete computational framework that allows to effectively recover an accurate, unambiguous, and distortion-free 3D point cloud with only 4 projected patterns. Experimental results verify that our method can achieve high-speed, high-accuracy, robust 3D shape measurement with dense (64-period) fringe patterns at 5000 frames per second.

42 ENGINEERING↗

Implementation and verification of a user-defined element (UEL) for coupled thermal-hydraulic-mechanical-chemical (THMC) processes in saturated geological media

Efficient and accurate modeling of the coupled thermal-hydraulic-mechanical-chemical (THMC) processes in various rock formations is indispensable for designing energy geo-structures such as underground repositories for high-level nuclear wastes. Here, this work focuses on developing and verifying an implicit finite element solver for generic coupled THMC problems in geological settings. Starting from the mass, momentum, and energy balance laws, a specialized set of governing equations and a thermoporoelastic constitutive model is derived. This system is then solved by an implicit finite element (FE) scheme. Specifically, the residuals and the Jacobians are scripted in a user-defined element (UEL) subroutine which is then combined with the general-purpose FE software Abaqus Standard to solve initial-boundary value problems. Considering the complexity of the system, the UEL development follows a stepwise manner by first solving the coupled hydraulic-mechanical (HM) and thermal-hydraulic-mechanical (THM) equations before moving on to the full THMC problem. Each implementation step consists of at least one verification test by comparing computed results with closed-form analytical solutions to ensure that the various coupling effects are correctly realized. To demonstrate the robustness of the algorithm and to validate the UEL, a three-dimensional case study is performed with reference to the in-situ heating test of ATLAS at Belgium in 1980s. A hypothetical radionuclide leakage event is then simulated by activating the chemical-concentration degree of freedom and prescribing a constant high concentration at the heater's surface. The model predicts a limited contaminated regime after six years considering both diffusion and advection effects on species transport.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A study of deformation and strain induced in bulk by the oxide layers formation on a Fe-Cr-Al alloy in high-temperature liquid Pb-Bi eutectic

At elevated temperatures, heavy liquid metals and their alloys are known to create a highly corrosive environment that causes irreversible degradation of most iron-based materials. In this paper, it has been found that an appropriate concentration of oxygen in the liquid alloy can significantly reduce this issue by creating a passivating oxide scale that controls diffusion, especially if Al is present in Fe-based materials (by Al-oxide formation). However, the increase of the temperature and of oxygen content in liquid phase leads to the increase of oxygen diffusion into bulk, and to promotion of the internal Al oxidation. This can cause a strain in bulk near the oxide layer, due either to mismatch between the thermal expansion coefficients of the oxides and bulk material, or to misfit of the crystal lattices (bulk vs. oxides). This work investigates the strain induced into proximal bulk of a Fe-Cr-Al alloy by oxide layers formation in liquid lead-bismuth eutectic utilizing synchrotron X-ray Laue microdiffraction. Finally, it is found that internal oxidation is the most likely cause for the strain in the metal rather than thermal expansion mismatch as a two-layer problem.

36 MATERIALS SCIENCE↗

Environmental controls on the light use efficiency of terrestrial gross primary production

Abstract Gross primary production (GPP) by terrestrial ecosystems is a key quantity in the global carbon cycle. The instantaneous controls of leaf‐level photosynthesis are well established, but there is still no consensus on the mechanisms by which canopy‐level GPP depends on spatial and temporal variation in the environment. The standard model of photosynthesis provides a robust mechanistic representation for C 3 species; however, additional assumptions are required to “scale up” from leaf to canopy. As a consequence, competing models make inconsistent predictions about how GPP will respond to continuing environmental change. This problem is addressed here by means of an empirical analysis of the light use efficiency (LUE) of GPP inferred from eddy covariance carbon dioxide flux measurements, in situ measurements of photosynthetically active radiation (PAR), and remotely sensed estimates of the fraction of PAR (fAPAR) absorbed by the vegetation canopy. Focusing on LUE allows potential drivers of GPP to be separated from its overriding dependence on light. GPP data from over 100 sites, collated over 20 years and located in a range of biomes and climate zones, were extracted from the FLUXNET2015 database and combined with remotely sensed fAPAR data to estimate daily LUE. Daytime air temperature, vapor pressure deficit, diffuse fraction of solar radiation, and soil moisture were shown to be salient predictors of LUE in a generalized linear mixed‐effects model. The same model design was fitted to site‐based LUE estimates generated by 16 terrestrial ecosystem models. The published models showed wide variation in the shape, the strength, and even the sign of the environmental effects on modeled LUE. These findings highlight important model deficiencies and suggest a need to progress beyond simple “goodness of fit” comparisons of inferred and predicted carbon fluxes toward an approach focused on the functional responses of the underlying dependencies.

54 ENVIRONMENTAL SCIENCES↗

The High Energy X-ray Probe (HEX-P): supernova remnants, pulsar wind nebulae, and nuclear astrophysics

HEX-P is a probe-class mission concept that will combine high spatial resolution X-ray imaging (< 10" full width at half maximum) and broad spectral coverage (0.2–80 keV) with an effective area far superior to current facilities (including XMM-Newton and NuSTAR) to enable revolutionary new insights into a variety of important astrophysical problems. HEX-P is ideally suited to address important problems in the physics and astrophysics of supernova remnants (SNRs) and pulsar wind nebulae (PWNe). For shell SNRs, HEX-P can greatly improve our understanding via more accurate spectral characterization and localization of non-thermal X-ray emission from both non-thermal-dominated SNRs and those containing both thermal and non-thermal components, and can discover previously unknown non-thermal components in SNRs. Multi-epoch HEX-P observations of several young SNRs (e.g., Cas A and Tycho) are expected to detect year-scale variabilities of X-ray filaments and knots, thus enabling us to determine fundamental parameters related to diffusive shock acceleration, such as local magnetic field strengths and maximum electron energies. For PWNe, HEX-P will provide spatially-resolved, broadband X-ray spectral data separately from their pulsar emission, allowing us to study how particle acceleration, cooling, and propagation operate in different evolution stages of PWNe. HEX-P is also poised to make unique and significant contributions to nuclear astrophysics of Galactic radioactive sources by improving detections of, or limits on, 44Ti in the youngest SNRs and by potentially discovering rare nuclear lines as evidence of double neutron star mergers. Throughout the paper, we present simulations of each class of objects, demonstrating the power of both the imaging and spectral capabilities of HEX-P to advance our knowledge of SNRs, PWNe, and nuclear astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗

MPAS-Albany Land Ice (MALI): a variable-resolution ice sheet model for Earth system modeling using Voronoi grids

Abstract. We introduce MPAS-Albany Land Ice (MALI) v6.0, a new variable-resolution land ice model that uses unstructured Voronoi grids on a plane or sphere. MALI is built using the Model for Prediction Across Scales (MPAS) framework for developing variable-resolution Earth system model components and the Albany multi-physics code base for the solution of coupled systems of partial differential equations, which itself makes use of Trilinos solver libraries. MALI includes a three-dimensional first-order momentum balance solver (Blatter–Pattyn) by linking to the Albany-LI ice sheet velocity solver and an explicit shallow ice velocity solver. The evolution of ice geometry and tracers is handled through an explicit first-order horizontal advection scheme with vertical remapping. The evolution of ice temperature is treated using operator splitting of vertical diffusion and horizontal advection and can be configured to use either a temperature or enthalpy formulation. MALI includes a mass-conserving subglacial hydrology model that supports distributed and/or channelized drainage and can optionally be coupled to ice dynamics. Options for calving include eigencalving , which assumes that the calving rate is proportional to extensional strain rates. MALI is evaluated against commonly used exact solutions and community benchmark experiments and shows the expected accuracy. Results for the MISMIP3d benchmark experiments with MALI's Blatter–Pattyn solver fall between published results from Stokes and L1L2 models as expected. We use the model to simulate a semi-realistic Antarctic ice sheet problem following the initMIP protocol and using 2 km resolution in marine ice sheet regions. MALI is the glacier component of the Energy Exascale Earth System Model (E3SM) version 1, and we describe current and planned coupling to other E3SM components.

54 ENVIRONMENTAL SCIENCES↗

Controlling the polysulfide diffusion in lithium-sulfur batteries with a polymer membrane with intrinsic nanoporosity

Polysulfide-shuttle has been a critical concern for the advancement of lithium-sulfur (Li-S) batteries. Celgard membranes that are generally used in Li-S batteries exhibit a porous structure with a pore dimension generally on the micrometer scale. During cell operation, soluble lithium polysulfide species can easily migrate from the cathode through the porous separator and react with the lithium-metal anode. Such an unexpected chemical reaction induces a cascade of negative effects on the overall performance of Li-S batteries. Use of ion-selective membranes with reduced pore size provides a promising approach to suppress the migration of polysulfide species. In this study, a membrane based on a polymer with intrinsic nanoporosity (PIN) with a pore size of < 1.0 nm is explored as a separator in Li-S batteries to mitigate the polysulfide-shuttle problem. The PIN membrane exhibits a unique structure with pore dimensions of less than 1.0 nm, which allows the transport of Li-ions, but effectively blocks the migration of dissolved polysulfides. As a result, the cycling performance of Li-S batteries are significantly improved. In addition to demonstrating a PIN-membrane Li-S battery, the structural characteristics of the PIN membrane have been characterized by a series of experimental methodologies and molecular dynamics (MD) simulations.

25 ENERGY STORAGE↗

Development of a tomographic reconstruction method for axisymmetric D α emission profiles in the ITER plasma boundary

A tomographic method for reconstructing the axially symmetric D α emission profile in the ITER scrape-off layer and divertor from D α intensity measurements in the fields of view (FoV) of Vis/IR TV and Divertor Impurity Monitor diagnostics is under development. The method takes into account the strong background signal due to stray light from divertor produced by reflections from the metal wall of the vacuum chamber. The method allows to filter out the reflections in D α signals measured in the main chamber. Here, the accuracy of this method is tested within the framework of a synthetic diagnostic, which uses the Raysect and Cherab numerical codes for ray-tracing simulations. The D α emission profiles, simulated with the SOLPS and OEDGE codes, are used as synthetic experimental data. Uncertainty in light reflection properties of the first wall (FW) is the major factor affecting the accuracy of the D α emission reconstruction. The dependence on the uncertainty in the FW surface roughness and on the ratio of diffusive to specular reflection of the error in recovering useful D α signals (the direct light without reflections) in the FoV of the ITER main chamber H-alpha and Visible Spectroscopy Diagnostic is obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Simulation of the Plasma Afterglow in the Discharge Gap of a Subnanosecond Switch Based on an Open Discharge in Helium

The phenomenon of subnanosecond electrical breakdown in a strong electric field observed in an open discharge in helium at pressures of 6–20 Torr can be used to create ultrafast plasma switches triggering into a conducting state for a time shorter than 1 ns. To evaluate the possible repetition rate of such a subnanosecond switch, it is interesting to study the decay dynamics of the plasma remaining in the discharge gap after ultrafast breakdown. In this paper, a kinetic model based on the particle-in-cell Monte Carlo collision method is used to study the dynamics of the plasma afterglow in the discharge gap of a subnanosecond switch operating with helium at a pressure of 6 Torr. The simulation results show that the radiative, collisional-radiative, and three-body collision recombination mechanisms significantly contribute to the afterglow decay only while the plasma density remains higher than 10{sup 12} cm{sup −3}; the main mechanism of the further plasma decay is diffusion of plasma particles onto the wall. Therefore, the effect of recombination in the plasma bulk is observed only during the first 10–20 μs of the afterglow. Over nearly the same time, plasma electrons become thermalized. The afterglow time can be substantially reduced by applying a positive voltage U{sub c} to the cathode. Since diffusive losses are limited by the ion mobility, the additional ion drift toward the wall significantly accelerates plasma decay. As U{sub c} increases from 0 to +500 V, the characteristic time of plasma decay is reduced from 35 to 10 μs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗