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At least 577 records · Page 32

Mapping valence electron distributions with multipole density formalism using 4D-STEM

Recent advancement in aberration correction and detector technology opened a door to various applications using 4D-STEM, which yields a diffraction pattern for each scanning position within a crystal unit-cell in scanning transmission electron microscopy (STEM) and generates incredible amounts of data in momentum space. Currently 4D-STEM analysis relies on the center-of-mass of the diffraction patterns in electric field and charge density mapping. It only derives the total projected charge density and is limited to phase objects, e.g. extremely thin samples. Here, we propose a new analytical method to accurately map aspherical valence electron distributions with atom-centered multipolar functions formalism using the whole 4D-STEM dataset. We demonstrate that, with the full dynamical calculations for various sample thicknesses, the method is sensitive not only to the miniscule charge transfer, but also to the atomic site symmetry and aspherical electron orbitals. The process of the refinement is much more robust and reliable than quantitative convergent beam electron diffraction.

4D-STEM↗

The Artificial Scientist: in-Transit Machine Learning of Plasma Simulations

Large-scale simulations or scientific experiments produce petabytes of data per run. This poses massive challenges for I/O and storage when scientific analysis workflows are run manually offline. Unsupervised deep learning-based techniques to extract patterns and non-linear relations from these large amounts of data provide a way to build scientific understanding from raw data, reducing the need for manual pre-selection of analysis steps, but require exascale compute and memory to process the full dataset available. In this paper, we demonstrate a heterogeneous streaming workflow in which plasma simulation data is streamed directly to a Machine Learning (ML) application training a model on the simulation data in-transit, completely circumventing the capacity-constrained filesystem bottleneck. This workflow employs openPMD to provide a high level interface to describe scientific data and also uses ADIOS2, to transfer volumes of data that exceed the capabilities of the filesystem. We employ experience replay to avoid catastrophic forgetting in learning from this non-steady state process in a continual manner and adapt it to improve model convergence while learning in-transit. As a proof-of-concept, we approach the ill-posed inverse problem of predicting particle dynamics from radiation in a particle-incell (PIConGPU) simulation of the Kelvin-Helmholtz instability (KHI). We detail hardware-software co-design challenges as we scale PIConGPU to full Frontier, the Top-1 system as of June 2024 Top500 list.

Kelling, Jeffrey [Helmholtz-Zentrum Dresden Rossen↗

Vibrational levels of a generalized Morse potential

A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP’s erroneous behavior in the long range part of the interaction potential. Because of the additional term and parameter, the vibrational levels of the GMP cannot be solved analytically, unlike the case for the MP. We present several numerical approaches for solving the vibrational problem of the GMP based on Galerkin methods, namely, the Laguerre Polynomial Method (LPM), the Symmetrized LPM, and the Polynomial Expansion Method (PEM), and apply them to the vibrational levels of the homonuclear diatomic molecules B 2 , O 2 , and F 2 , for which high level theoretical near full configuration interaction (CI) electronic ground state potential energy surfaces and experimentally measured vibrational levels have been reported. Overall, the LPM produces vibrational states for the GMP that are converged to within spectroscopic accuracy of 0.01 cm –1 in between 1 and 2 orders of magnitude faster and with much fewer basis functions/grid points than the Colbert–Miller Discrete Variable Representation (CN-DVR) method for the three homonuclear diatomic molecules examined in this study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Uranium Carbide and Uranium-Metal Thermal Scattering Law Evaluations and Cross Sections [Slides]

New Uranium Carbide and Uranium Metal evaluations have been developed using the FLASSH platform. Ab initio LD/MD models converged electronic, magnetic, and dynamical properties and demonstrate good agreement with experimental data. Thermal scattering cross sections generate inelastic and elastic thermal neutron scattering libraries in FLASSH . New TSL evaluations occurred in the production of ENDF File 7 data for Uranium Carbide and Uranium Metal submitted to NNDC for ENDF/B-VIII.1 release.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Excited-state uncertainties in lattice-QCD calculations of multi-hadron systems

Excited-state effects lead to hard-to-quantify systematic uncertainties in lattice quantum chromodynamics (LQCD) spectroscopy calculations when computationally accessible imaginary times are smaller than inverse excitation gaps, as often arises for multi-hadron systems with signal-to-noise problems. Lanczos residual bounds address this by providing two-sided constraints on energies that do not require assumptions beyond Hermiticity, but often give very conservative systematic uncertainty estimates. Here, a more-constraining set of gap bounds is introduced for hadron spectroscopy. These bounds provide tighter constraints whose validity requires an explicit assumption about an energy gap. Exactly solvable lattice field theory correlators are used to test the utility of residual and gap bounds at finite and infinite statistics. Two-sided bounds and other analysis methods are then applied to a high-statistics LQCD calculation of nucleon-nucleon scattering at $m_π\sim 800$ MeV. Generalized eigenvalue problem (GEVP) and Lanczos energy estimators are compatible when applied to the same correlator data, but analyses including different interpolating operators show statistically significant inconsistencies. However, two-sided bounds from all operators are consistent. Under the assumption that the number of energy levels below $NΔ$ and $ΔΔ$ thresholds is the same as for non-interacting nucleons, gap bounds are sufficient to constrain nucleon-nucleon scattering amplitudes at phenomenologically relevant precision. Lanczos methods further reveal that energy-eigenstate estimates from previously studied asymmetric correlators have not converged over accessible imaginary times. Nevertheless, data-driven examples demonstrate why assumptions are required to draw conclusions about the natures of two-nucleon ground states at these masses.

Detmold, William [MIT, Cambridge, CTP]↗

RELAP-7 Application and Enhancement for FLEX Strategies and ATF Behavior under Extended Loss of AC Power Conditions

This report summarizes the results of a three-year research project sponsored by the U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) to enhance and apply the RELAP-7 code by adding and improving several important components (e.g., a mechanistic Reactor Core Isolation Cooling (RCIC) system model) for thermal hydraulic studies of LWRs under ELAP conditions and evaluating the time available for transition to portable FLEX equipment. The project team included University of Massachusetts–Lowell, The Ohio State University, Texas A&M University, Idaho National Laboratory and Oak Ridge National Laboratory. In the Fukushima accident, it was found that the RCIC system played a crucial role in delaying core meltdown by almost three days in Fukushima Daiichi Unit 2, because of self-regulated operation of the steam driven RCIC turbine-pump injection system. Steam flow in the convergent-divergent nozzles of the RCIC Terry turbine is two-phase non-equilibrium transonic flow with homogenous nucleation condensation. To more accurately predict the dynamic process and behavior of the transonic compressible steam flow, a one-dimensional transient two-phase analytical model is presented. A simplified four-fluid model was employed in the present work with the consideration of four separate fluid fields: vapor, liquid film, entrained droplets and condensed droplets. The mass, momentum and energy interactions between the fluids were considered and modeled. An extended seven-equation non-equilibrium critical flow model was developed to obtain the critical pressure and velocities of each phase at the nozzle throat. To predict the wetness in the divergent section, a mechanistic nucleation condensation model was integrated in the nozzle analysis model, considering the generation and consequent growth of droplets. The governing differential equations on a staggered grid were discretized using the second-order Lax-Wendroff scheme with a flux limiter, and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE) algorithm was employed to solve the discrete linear system. To demonstrate the predictability and reliability of the physical models and the numerical method proposed in the present work, three representative nozzles were modeled and simulated. The results show good agreement with the available experimental data, even for condensation shock. Then, the 1D nozzle model was employed to obtain nozzle flow tables of the Terry turbine nozzle for different working pressures which can cover the operation pressure range of the RCIC system. A mechanistic RCIC turbine-pump system model was developed and implemented in the system code TRACE to simulate dynamic responses of the RCIC system under Beyond Design Basis Accident (BDBA) conditions. The turbine-pump governing equations are based on the control volume approach of the angular momentum balance. The physics based mechanistic RCIC model was developed using the TRACE control system components (i.e., signal variables, control blocks, and tables), and incorporated into a TRACE boiling water reactor (BWR) model. The TRACE model in this report has a detailed nodalization of the reactor pressure vessel (RPV), and all of the major flow paths and system components, including the safety relief valves (SRVs) and the containment suppression pool and drywell. Based on the nozzle flow tables generated from the 1D nozzle model developed, the turbine drive torque can be calculated from table lookup. Since the detailed specifications of the RCIC pump are unavailable, the homologous curves for a Bingham pump were used in the current pump component. A station black-out (SBO) accident test problem was selected to demonstrate the TRACE RCIC model. The short-term SBO simulations were performed for two cladding materials: Zircaloy and FeCrAl, to demonstrate the effect of the accident tolerant fuel cladding on fuel heat-up under BDBA accident conditions. The wetwell plays a vital safety role in SBO and other BWR accident scenarios in that it can reduce containment pressure and supply additional core make-up water. The suppression pool temperature distribution has a very large impact on both RPV and containment pressure. Thus, another novel contribution of the project comes mainly from an improved, systems-level wetwell model which can capture buoyancy-induced thermal stratification effects due to steam injection and condensation. A two-zone stratified wetwell model has been implemented in RELAP-7 and some results from that model are presented. This wetwell model is capable of simulating thermal stratification due to a low steam mass injection rate. With a low mass flow rate, the model assumes that all the steam condenses within the pipe and the resulting plume can be approximated with a purely buoyant, heat-source driven model. The wetwell model developed with these assumptions is adequate to simulate slow transients such as extended SBO transients.

42 ENGINEERING↗

Kelvin–Helmholtz instability under stabilizing parallel magnetic field in nonhomogeneous compressible MHD flows

We study the Kelvin–Helmholtz instability (KHI) for the general case of a compressible, nonhomogeneous, magnetized plasma flow. The study is limited to a vortex sheet interface with an imposed parallel magnetic field. We introduce a new formalism based on a convective Mach number M c , a convective Alfvénic Mach number M Ac , and a total convective Mach number that combines the two. We derive an analytic expression of the KHI growth rate for a homogeneous flow (i.e., zero Atwood number, A=0) that converges toward both the expression for unmagnetized compressible flow and Chandrasekhar's expression for magnetized incompressible flow. Otherwise, the dispersion relation is solved numerically and allows deriving general stability diagrams of magnetized KHI for the triplet (A, M c , β −plasma) parameters. We show these parameters uniquely define all configurations for a parallel magnetic field. We also construct diagrams with respect to the convective Alfvénic Mach number, the β − plasma parameter, or the magnetic field showing which magnetic field strength is required for stabilizing a given shear flow. The theoretical growth rates are compared with 18 simulations made with the GAMERA code, currently used for 3D magnetospheric simulations. Finally, we apply our results to the analysis of a past KHI experiment performed at the OMEGA laser facility, showing linear theory succeeds to provide accurate estimates of the growth rate at early times. We further discuss how our results can inform future experiments in the high-Mach magnetized regime at the National Ignition Facility. Possible limitations of the study due to resistive, mixing, or turbulence effects are discussed.

compressible flows↗

The DESI N -body simulation project – I. Testing the robustness of simulations for the DESI dark time survey

ABSTRACT Analysis of large galaxy surveys requires confidence in the robustness of numerical simulation methods. The simulations are used to construct mock galaxy catalogues to validate data analysis pipelines and identify potential systematics. We compare three N-body simulation codes, abacus, gadget-2, and swift, to investigate the regimes in which their results agree. We run N-body simulations at three different mass resolutions, 6.25 × 108, 2.11 × 109, and 5.00 × 109 h−1 M⊙, matching phases to reduce the noise within the comparisons. We find systematic errors in the halo clustering between different codes are smaller than the Dark Energy Spectroscopic Instrument (DESI) statistical error for $s\ \gt\ 20\ h^{-1}$ Mpc in the correlation function in redshift space. Through the resolution comparison we find that simulations run with a mass resolution of 2.1 × 109 h−1 M⊙ are sufficiently converged for systematic effects in the halo clustering to be smaller than the DESI statistical error at scales larger than $20\ h^{-1}$ Mpc. These findings show that the simulations are robust for extracting cosmological information from large scales which is the key goal of the DESI survey. Comparing matter power spectra, we find the codes agree to within 1 per cent for k ≤ 10 h Mpc−1. We also run a comparison of three initial condition generation codes and find good agreement. In addition, we include a quasi-N-body code, FastPM, since we plan use it for certain DESI analyses. The impact of the halo definition and galaxy–halo relation will be presented in a follow-up study.

79 ASTRONOMY AND ASTROPHYSICS↗

Additive manufacturing system and method having toolpath analysis

An additive manufacturing (AM) system is disclosed for constructing a three dimensional (3D) part with optimized orthotropy. The system combines an electronic processor which calculates an optimal set of physically achievable toolpaths to meet a given design objective, and a 3D printing direct ink write machine capable of printing inks with reinforcing particles that result in orthotropic materials. The electronic processor may combine a Domain of Interest subsystem that transforms a mathematical description of a desired part orthotropy to a plurality of guidepaths, a toolpath generate subsystem that develops a plurality of physically realizable toolpaths from those guidepaths with a minimum number of starts and stops, a finite element subsystem that computes spatially varying material orthotropy from those toolpaths and then solves a boundary value problem to determine a figure of merit for the design, and an optimization subsystem that uses that figure of merit to update the mathematical description of the part orthotropy to iteratively develop an improved part. The optimization subsystem also includes convergence criteria to indicate when toolpaths have been achieved that yield a sufficiently optimal part has been achieved. The toolpath generate can then output the final toolpaths, which are converted to suitable code that controls the motion of the 3D printer toolhead and allows the optimized 3D part to be manufactured.

King, Michael J.↗

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Compounding effects of Lake and urbanization on summer precipitation in the Greater Chicago area

Here, this study explores the impacts of Lake Michigan and Chicago's urbanization on precipitation patterns over the Greater Chicago Area, using 22 years of observational data and Weather Research and Forecasting (WRF) model simulations focused on an early summer rain event. Observational analysis reveals that urban areas consistently experience more precipitation than the adjacent southern Lake Michigan region throughout the year, particularly before 2015. However, this disparity has narrowed since 2016 due to a more rapid increase in heavy precipitation over the lake compared to urban areas. Specifically, lake precipitation has risen by 25 mm per year, compared to 15 mm per year over urban areas. Additionally, the number of days with precipitation exceeding 5 mm per day has been rising at a rate of 1.34 days per year over the lake and 0.84 days per year over urban areas. Modeling experiments reveal that both urbanization and lake effects, including lake breezes, enhance precipitation over urban areas, primarily through convergence induced by interactions between land and lake breezes. In contrast, these same factors suppress precipitation over the lake. The suppression results from Lake Michigan's stable environment, characterized by cooler surface temperatures, limited evaporation in early summer, and a high-pressure anomaly over the lake driven by urban heating, which creates upward motion over urban areas and downward motion over the lake, further influencing precipitation patterns.

Coastal urban↗

Inverse design for waveguide dispersion with a differentiable mode solver

Inverse design of optical components based on adjoint sensitivity analysis has the potential to address the most challenging photonic engineering problems. However, existing inverse design tools based on finite-difference-time-domain (FDTD) models are poorly suited for optimizing waveguide modes for adiabatic transformation or perturbative coupling, which lies at the heart of many important photonic devices. Among these, dispersion engineering of optical waveguides is especially challenging in ultrafast and nonlinear optical applications involving broad optical bandwidths and frequency-dependent anisotropic dielectric material response. In this work, we develop gradient back-propagation through a general-purpose electromagnetic eigenmode solver and use it to demonstrate waveguide dispersion optimization for second harmonic generation with maximized phase-matching bandwidth. This optimization of three design parameters converges in eight steps, reducing the computational cost of optimization by ∼100x compared to exhaustive search and identifying new designs for broadband optical frequency doubling of laser sources in the 1.3–1.4 µm wavelength range. Furthermore, we demonstrate that the computational cost of gradient back-propagation is independent of the number of parameters, as required for optimization of complex geometries. This technique enables practical inverse design for a broad range of previously intractable photonic devices.

Gray, Dodd (ORCID:000000030469599X)↗

Using Bayesian Methodology to Estimate Liquefied Natural Gas Leak Frequencies

This analysis provides estimates on the leak frequencies of nine components found in liquefied natural gas (LNG) facilities. Data was taken from a variety of sources, with 25 different data sets included in the analysis. A hierarchical Bayesian model was used that assumes that the log leak frequency follows a normal distribution and the logarithm of the mean of this normal distribution is a linear function of the logarithm of the fractional leak area. This type of model uses uninformed prior distributions that are updated with applicable data. Separate models are fit for each component listed. Five order-of-magnitude fractional leak areas are considered, based on the flow area of the component. Three types of supporting analyses were performed: sensitivity of the model to the data set used, sensitivity of the leak frequency estimates to differences in the model structure or prior distributions, and sufficiency of sample sized used for convergence. Recommended leak frequency distributions for all component types and leak sizes are given. These leak frequency predictions can be used for quantitative risk assessments in the future.

03 NATURAL GAS↗

National direct-drive program on OMEGA and the National Ignition Facility

A major advantage of the laser direct-drive (DD) approach to ignition is the increased fraction of laser drive energy coupled to the hot spot and relaxed hot-spot requirements for the peak pressure and convergence ratios relative to the indirect-drive approach at equivalent laser energy. With the goal of a successful ignition demonstration using DD, the recently established national strategy has several elements and involves multiple national and international institutions. These elements include the experimental demonstration on OMEGA cryogenic implosions of hot-spot conditions relevant for ignition at MJ-scale energies available at the National Ignition Facility (NIF) and developing an understanding of laser-plasma interactions and laser coupling using DD experiments on the NIF. DD designs require reaching central stagnation pressures in excess of 100 Gbar. The current experiments on OMEGA have achieved inferred peak pressures of 56 Gbar (Regan et al 2016 Phys. Rev. Lett. 117 025001). Extensive analysis of the cryogenic target experiments and two- and three-dimensional simulations suggest that power balance, target offset, and target quality are the main limiting factors in target performance. In addition, cross-beam energy transfer (CBET) has been identified as the main mechanism reducing laser coupling. Reaching the goal of demonstrating hydrodynamic equivalence on OMEGA includes improving laser power balance, target position, and target quality at shot time. CBET must also be significantly reduced and several strategies have been identified to address this issue. (2016-01-01)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Local bilinear computation of Jacobi sets

Abstract We propose a novel method for the computation of Jacobi sets in 2D domains. The Jacobi set is a topological descriptor based on Morse theory that captures gradient alignments among multiple scalar fields, which is useful for multi-field visualization. Previous Jacobi set computations use piecewise linear approximations on triangulations that result in discretization artifacts like zig-zag patterns. In this paper, we utilize a local bilinear method to obtain a more precise approximation of Jacobi sets by preserving the topology and improving the geometry. Consequently, zig-zag patterns on edges are avoided, resulting in a smoother Jacobi set representation. Our experiments show a better convergence with increasing resolution compared to the piecewise linear method. We utilize this advantage with an efficient local subdivision scheme. Finally, our approach is evaluated qualitatively and quantitatively in comparison with previous methods for different mesh resolutions and across a number of synthetic and real-world examples.

97 MATHEMATICS AND COMPUTING↗

Toward designing effective exascale scientific computing workflows: experiences and best practices

Many fields within scientific computing have embraced advances in big-data analysis and machine learning, which often requires the deployment of large, distributed and complicated workflows that may combine training neural networks, performing simulations, running inference, and performing database queries and data analysis in asynchronous, parallel and pipelined execution frameworks. Such a shift has brought into focus the need for scalable, efficient workflow management solutions with reproducibility, error and provenance handling, traceability, and checkpoint-restart capabilities, among other needs. Here, we discuss challenges and best-practices for deploying exascale-generation computational science workflows on resources at the Oak Ridge Leadership Computing Facility (OLCF). We present our experiences with large-scale deployment of distributed workflows on the Summit supercomputer, including for bioinformatics and computational biophysics, materials science, and deep learning model optimization. We also present problems and solutions created by working within a Python-centric software base on traditional HPC systems, and discuss steps that will be required before the convergence of HPC, AI, and data science can be fully realized. Our results point to a wealth of exciting new possibilities for harnessing this convergence to tackle new scientific challenges.

Coletti, Mark↗

MADLens, a python package for fast and differentiable non-Gaussian lensing simulations

Here, we present MADLens a python package for producing non-Gaussian lensing convergence maps at arbitrary source redshifts with unprecedented precision. MADLens is designed to achieve high accuracy while keeping computational costs as low as possible. A MADLens simulation with only particles produces convergence maps whose power agrees with theoretical lensing power spectra up to within the accuracy limits of HaloFit. This is made possible by a combination of a highly parallelizable particle-mesh algorithm, a sub-evolution scheme in the lensing projection, and a machine-learning inspired sharpening step. Further, MADLens is fully differentiable with respect to the initial conditions of the underlying particle-mesh simulations and a number of cosmological parameters. These properties allow MADLens to be used as a forward model in Bayesian inference algorithms that require optimization or derivative-aided sampling. Another use case for MADLens is the production of large, high resolution simulation sets as they are required for training novel deep-learning-based lensing analysis tools. We make the MADLens package publicly available under a Creative Commons License

79 ASTRONOMY AND ASTROPHYSICS↗

Comparative genomics provides insights into the cold adaptation of endophytic fungi associated with Deschampsia antarctica

Endophytic fungi from Deschampsia antarctica , the southernmost flowering plant, provide insights into the cold adaptation mechanisms of plant-associated fungi in extreme environments. This study presents the genome sequences and comparative analysis of eight fungal isolates from D. antarctica leaves. These Antarctic fungal isolates were analyzed alongside 121 plant-associated fungal genomes to uncover signatures of adaptation and endophytic specialization. Antarctic endophytes show striking patterns, including reduced genome size (∼26.3 Mb on average), streamlined gene content (∼8844 genes), and notably small secretomes (∼288 proteins). Despite this reduced gene repertoire, they maintain a robust set of genes encoding carbohydrate-active enzymes (CAZymes) but lack those for lignin and bacterial cell wall degradation, indicating a symbiotic lifestyle that avoids host damage and predation. One isolate, Alternaria sp. UNIPAMPA017 stood out, with 26% of its genome occupied by transposable elements. Lifestyle, rather than phylogeny, was the main driver of CAZyme and secretome profiles, underscoring ecological convergence. Compared to endophytes from Arabidopsis and Populus, D. antarctica endophytes harbor fewer pectin-degrading enzymes, reflecting their adaptation to the cell wall structure of their monocot host. Together, these fungi reveal a pattern of genomic reduction and functional fine-tuning, hallmarks of life adapted to persist in cold, nutrient-scarce niches.

Ascomycota↗