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At least 127 records · Page 7

Reduction of transport due to magnetic shear in gyrokinetic simulations of the scrape-off layer

We report the effect of varying magnetic shear on scrape-off layer turbulence and profiles is studied via electromagnetic gyrokinetic simulations of a helical scrape-off layer model. We develop a model helical geometry with magnetic shear and a corresponding field-aligned coordinate system, which is used for simulations with the Gkeyll code. We find that perpendicular transport is reduced in cases with stronger shear, resulting in higher peak particle and heat fluxes to the endplates. Electromagnetic effects slightly increase transport in strong shear cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Disentangling Alzheimer’s disease neurodegeneration from typical brain ageing using machine learning

Abstract Neuroimaging biomarkers that distinguish between changes due to typical brain ageing and Alzheimer’s disease are valuable for determining how much each contributes to cognitive decline. Supervised machine learning models can derive multivariate patterns of brain change related to the two processes, including the Spatial Patterns of Atrophy for Recognition of Alzheimer’s Disease (SPARE-AD) and of Brain Aging (SPARE-BA) scores investigated herein. However, the substantial overlap between brain regions affected in the two processes confounds measuring them independently. We present a methodology, and associated results, towards disentangling the two. T1-weighted MRI scans of 4054 participants (48–95 years) with Alzheimer’s disease, mild cognitive impairment (MCI), or cognitively normal (CN) diagnoses from the Imaging-based coordinate SysTem for AGIng and NeurodeGenerative diseases (iSTAGING) consortium were analysed. Multiple sets of SPARE scores were investigated, in order to probe imaging signatures of certain clinically or molecularly defined sub-cohorts. First, a subset of clinical Alzheimer’s disease patients (n = 718) and age- and sex-matched CN adults (n = 718) were selected based purely on clinical diagnoses to train SPARE-BA1 (regression of age using CN individuals) and SPARE-AD1 (classification of CN versus Alzheimer’s disease) models. Second, analogous groups were selected based on clinical and molecular markers to train SPARE-BA2 and SPARE-AD2 models: amyloid-positive Alzheimer’s disease continuum group (n = 718; consisting of amyloid-positive Alzheimer’s disease, amyloid-positive MCI, amyloid- and tau-positive CN individuals) and amyloid-negative CN group (n = 718). Finally, the combined group of the Alzheimer’s disease continuum and amyloid-negative CN individuals was used to train SPARE-BA3 model, with the intention to estimate brain age regardless of Alzheimer’s disease-related brain changes. The disentangled SPARE models, SPARE-AD2 and SPARE-BA3, derived brain patterns that were more specific to the two types of brain changes. The correlation between the SPARE-BA Gap (SPARE-BA minus chronological age) and SPARE-AD was significantly reduced after the decoupling (r = 0.56–0.06). The correlation of disentangled SPARE-AD was non-inferior to amyloid- and tau-related measurements and to the number of APOE ε4 alleles but was lower to Alzheimer’s disease-related psychometric test scores, suggesting the contribution of advanced brain ageing to the latter. The disentangled SPARE-BA was consistently less correlated with Alzheimer’s disease-related clinical, molecular and genetic variables. By employing conservative molecular diagnoses and introducing Alzheimer’s disease continuum cases to the SPARE-BA model training, we achieved more dissociable neuroanatomical biomarkers of typical brain ageing and Alzheimer’s disease.

Hwang, Gyujoon↗

Rotational excitation and de-excitation of magnesium mono-sulphide (MgS) by He collisions

ABSTRACT Magnesium mono-sulphide (MgS) plays a crucial role in astrochemical processes, particularly in the interstellar medium (ISM), where metal-sulphur chemistry influences molecular formation and evolution. This work presents a detailed study of the rotational excitation and de-excitation of MgS through collisions with helium (He) atoms, the second most abundant species in the ISM after hydrogen, which includes both atomic (H) and molecular forms (H2). The focus on MgS–He collisions arises from He's high abundance, chemical inertness, and simpler electronic structure, which make it well suited for quantum scattering calculations. These characteristics establish He as an ideal candidate for initial studies, providing fundamental data for future investigations involving H2. The study uses quantum scattering methods to calculate the collisional rate coefficients over a broad temperature range. These rates are critical for interpreting observational data on MgS and predicting its abundance in space. The interaction potential between MgS and He is calculated using the rigid rotor approximation and the Jacobi coordinate system, employing the CCSD(T)-F12a/aug-cc-pVTZ method for accurate two-dimensional potential energy surface. The study explores the anisotropic nature of the MgS–He interaction, which favours odd Δj rotational transitions at low collision energies. The inelastic cross-sections for rotational transitions involving up to 16 rotational levels of MgS were computed up to 1000 cm−1, enabling the calculation of rate coefficients up to 150 K for Δj = ±1, ±2, and ± 3 rotational transitions. The results show that Δj = 1 transitions dominate at low temperatures, while Δj = 2 transitions become more significant at higher temperatures. This study provides valuable data for interpreting future astrophysical observations of MgS. The findings also propose new rotational transitions for MgS detection in space, enhancing our ability to track and study this molecule in various cosmic environments.

Hendaoui, Hamza (ORCID:0000000218641872)↗

Effective field theory for deformed odd-mass nuclei

We develop an effective field theory (EFT) for deformed odd-mass nuclei. These are described as an axially symmetric core to which a nucleon is coupled. In the coordinate system fixed to the core the nucleon is subject to an axially symmetric potential. Power counting is based on the separation of scales between low-lying rotations and higher-lying states of the core. In leading order, core and nucleon are coupled by universal derivative terms. These comprise a covariant derivative and gauge potentials which account for Coriolis forces and relate to Berry-phase phenomena. At leading order, the EFT combines the particle-rotor and Nilsson models. Here, we work out the EFT up to next-to-leading order and illustrate the results in 239 Pu and 187 Os . At leading order, odd-mass nuclei with rotational bandheads that are close in energy and differ by one unit of angular momentum are triaxially deformed. For bandheads that are well separated in energy, triaxiality becomes a subleading effect. The EFT developed in this paper presents a model-independent approach to the particle-rotor system that is capable of systematic improvement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Handing off the outcome of binary neutron star mergers for accurate and long-term postmerger simulations

In this work, we perform binary neutron star (BNS) merger simulations in full dynamical general relativity with IllinoisGRMHD, on a Cartesian grid with adaptive-mesh refinement. After the remnant black hole has become nearly stationary, the evolution of the surrounding accretion disk on Cartesian grids over long timescales (~1s) is suboptimal, as Cartesian coordinates over-resolve the angular coordinates at large distances, and the accreting plasma flows obliquely across coordinate lines dissipating angular momentum artificially from the disk. To address this, we present the HandOff, a set of computational tools that enables the transfer of general relativistic magnetohydrodynamic (GRMHD) and spacetime data from IllinoisGRMHD to harm3d, a GRMHD code that specializes in modeling black hole accretion disks in static spacetimes over long timescales, making use of general coordinate systems with spherical topology. We demonstrate that the handoff allows for a smooth and reliable transition of GRMHD fields and spacetime data, enabling us to efficiently and reliably evolve BNS dynamics well beyond merger. We also discuss future plans, which involve incorporating advanced equations of state and neutrino physics into BNS simulations using the HandOff approach.

79 ASTRONOMY AND ASTROPHYSICS↗

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗

Framework for X-ray mirror surface shape fitting

For accurate characterization of grazing-incidence X-ray mirrors, we present a comprehensive framework to fit measured surface shapes (either slope or height) of X-ray mirrors used in synchrotron radiation and free-electron laser facilities. We summarize the closed-form expressions of some typical surface shapes of X-ray mirrors including elliptic cylinders, hyperbolic cylinders, ellipsoids, hyperboloids, and diaboloids. This framework is composed of four layers: definition of standard shapes with closed-form expressions, generation of theoretical surface with pose parameters (six degrees of freedom defining an object's position and orientation relative to a coordinate system), parameter optimization with the ability to select which parameters are fit and which are held constant, and the development of user-friendly fitting function wrappers for particular fitting tasks. A few practical fitting examples are demonstrated to verify the effectiveness of the proposed fitting framework. We discuss the physical meanings of the fitting parameters, and provide several examples using the elliptic cylinder and ellipsoid shapes to highlight some features of the framework. Moreover, we provide the presented framework as open-source codes (MATLAB and Python codes available at https://github.com/nsls2omf/xmf) to the community to encourage academic collaboration and further improvements.

36 MATERIALS SCIENCE↗

Fast and Invertible Simplicial Approximation of Magnetic‐Following Interpolation for Visualizing Fusion Plasma Simulation Data

We introduce a fast and invertible approximation for fusion plasma simulation data represented as 2D planar meshes with connectivities approximating magnetic field lines along the toroidal dimension in deformed 3D toroidal spaces. Scientific variables (e.g., density and temperature) in these fusion data are interpolated following a complex magnetic-field-line-following scheme in the toroidal space represented by a cylindrical coordinate system. This deformation in the 3D space poses challenges for root-finding and interpolation. To this end, we propose a novel paradigm for visualizing and analyzing such data based on a newly developed algorithm for constructing a 3D simplicial mesh within the deformed 3D space. Our algorithm generates a tetrahedral mesh that connects the 2D meshes using tetrahedra while adhering to the constraints on node connectivities imposed by the magnetic field-line scheme. Specifically, we first divide the space into smaller partitions to reduce complexity based on the input geometries and constraints on connectivities. Then, we independently search for a feasible tetrahedralization of each partition, considering nonconvexity. We demonstrate our method with two X-Point Gyrokinetic Code (XGC) simulation datasets on the International Thermonuclear Experimental Reactor (ITER) and Wendelstein 7-X (W7-X), and use an ocean simulation dataset to substantiate broader applicability of our method. An open source implementation of our algorithm is available at https://github.com/rcrcarissa/DeformedSpaceTet.

Ren, Congrong [The Ohio State Univ., Columbus, OH ↗

Validation of finite-element models using full-field experimental data: Levelling finite-element analysis data through a digital image correlation engine

Full-field data from digital image correlation (DIC) provide rich information for finite-element analysis (FEA) validation. However, there are several inherent inconsistencies between FEA and DIC data that must be rectified before meaningful, quantitative comparisons can be made, including strain formulations, coordinate systems, data locations, strain calculation algorithms, spatial resolutions and data filtering. As such, in this paper, we investigate two full-field validation approaches: (1) the direct interpolation approach, which addresses the first three inconsistencies by interpolating the quantity of interest from one mesh to the other, and (2) the proposed DIC-levelling approach, which addresses all six inconsistencies simultaneously by processing the FEA data through a stereo-DIC simulator to ‘level’ the FEA data to the DIC data in a regularisation sense. Synthetic ‘experimental’ DIC data were generated based on a reference FEA of an exemplar test specimen. The direct interpolation approach was applied, and significant strain errorswere computed, even though therewas no model form error, because the filtering effect of theDIC enginewas neglected. In contrast, the levelling approach provided accurate validation results, with no strain error when no model form error was present. Next, model form error was purposefully introduced via a mismatch of boundary conditions. With the direct interpolation approach, the mismatch in boundary conditions was completely obfuscated, while with the levelling approach, it was clearly observed. Finally, the ‘experimental’ DIC datawere purposefully misaligned slightly fromthe FEA data. Both validation techniques suffered from the misalignment, thus motivating continued efforts to develop a robust alignment process. In conclusion, direct interpolation is insufficient, and the proposed levelling approach is required to ensure that the FEA and the DIC data have the same spatial resolution and data filtering. Only after the FEA data have been ‘levelled’ to the DIC data can meaningful, quantitative error maps be computed.

42 ENGINEERING↗

Development of Modified Perturbation Solutions to the One-Phase Stefan Problems With a Convective Boundary

The classical Stefan problem is used to track the moving solid-liquid interface during the freezing process. Perturbation theory has often been applied to find an approximate analytical solution due to the nonlinearity of the moving interface. However, the Stefan number (i.e., the sensible over latent heat) must be small and usually less than 0.01 to assume the perturbation expansion, which in turn limits the thermal engineering applications. In this study, a modified perturbation solution is developed by adding a correction term after the leading-order solution to be valid for a much wider range of Stefan numbers (i.e., 0.01 less than or equal to Ste less than or equal to 1). Specifically, a one-phase Stefan problem is first formulated subjected to a convective boundary in the Cartesian, cylindrical, and spherical coordinate systems for inward solidification. The leading-order solution is calculated based on the regular perturbation theory, while the correction term is obtained using the Monte-Carlo method and a multi-variant regression. Results show that the correction term has a linear relationship with the Stefan number and is not significantly influenced by the Biot number. The proposed modified perturbation solution can accurately and rapidly predict the nonlinear moving interface motion for the freezing process.

DIRECT ENERGY CONVERSION,MATHEMATICS AND COMPUTING↗

Analytical expressions of the surface shape of ‘diaboloid’ mirrors

Modern deterministic polishing processes allow fabrication of x-ray optics with almost any arbitrary aspherical surface shape. Among these optics, the so called "diaboloid"mirror is of special interest. The diaboloid mirror that converts a cylindrical wave to a spherical wave would improve focusing in x-ray beamlines implementing a diffraction element between a parabolic cylinder and a toroidal mirror. The replacement of the toroidal mirror in existing beamlines by the diaboloid mirror would mitigate aberrations. The shape of the diaboloid mirror is usually calculated numerically based on a truncated polynomial solution of the optical path problem. Here, we present an exact analytical solution for the shape of a diaboloid mirror as a function of the conjugate parameters of the mirror placed in a beamline. The derived analytical expressions for the diaboloid mirror in both the canonical and mirror-based coordinate systems are implemented in ray-tracing simulations to verify the beamline performances.

Yashchuk, Valeriy V.↗

Observation and differential cross section measurement of neutral current DIS events with an empty hemisphere in the Breit frame

The Breit frame provides a natural frame to analyze lepton–proton scattering events. In this reference frame, the parton model hard interactions between a quark and an exchanged boson defines the coordinate system such that the struck quark is back-scattered along the virtual photon momentum direction. In Quantum Chromodynamics (QCD), higher order perturbative or non-perturbative effects can change this picture drastically. As Bjorken-x decreases below one half, a rather peculiar event signature is predicted with increasing probability, where no radiation is present in one of the two Breit-frame hemispheres and all emissions are to be found in the other hemisphere. At higher orders in $\alpha$ s or in the presence of soft QCD effects, predictions of the rate of these events are far from trivial, and that motivates measurements with real data. We report on the first observation of the empty current hemisphere events in electron–proton collisions at the HERA collider using data recorded with the H1 detector at a center-of-mass energy of 319 GeV. The fraction of inclusive neutral-current DIS events with an empty hemisphere is found to be 0.0112 ± 3.9% stat ± 4.5% syst ± 1.6% mod in the selected kinematic region of 150 < Q 2 < 1500 GeV 2 and inelasticity 0.14 < y < 0.7. The data sample corresponds to an integrated luminosity of 351.1 pb -1 , sufficient to enable differential cross section measurements of these events. The results show an enhanced discriminating power at lower Bjorken-x among different Monte Carlo event generator predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Empowering Scientific Discovery Through Computing at the Advanced Photon Source

This paper explores the challenges and solutions for managing and processing the vast amount of data generated by the Advanced Photon Source (APS), a synchrotron light source facility producing ultra-bright x-rays for diverse scientific domains. With 68 experimental beamlines covering materials research, biology, and more, the APS serves a wide user base across academia, government, and industry. The ongoing upgrade of the APS storage ring and installation of new instruments will amplify data generation and processing demands. This paper discusses the approach to address these demands through automated data processing using standardized workflows that produce faster scientific insights. The APS Data Management System coordinates various data related tasks to manage storage, data transfer, metadata cataloging, data processing, and interfaces with tools provided by Globus. Through integration with the Argonne Leadership Computing Facility (ALCF), APS users can efficiently access high-performance computing resources. Standardized workflows have led to reduced computational burdens on scientists and greater accessibility of high performance computing resources. We demonstrate how standardization and collaboration enable scientists to rapidly convert raw data into meaningful scientific results, establishing a streamlined path from data collection to analysis and ultimately to publication.

Parraga, Hannah↗

A Simple, Scalable Large Deformation Solid Mechanics Implementation in the MOOSE Framework

This article describes a large deformation solid mechanics solver implemented as part of the freely available and open source MOOSE finite element simulation framework. The article documents the choices made in developing the solid mechanics framework and describes novel formulations for the gradient operator and constitutive modeling framework made to simplify implementations of different coordinate systems, stabilized gradient operators, and different constitutive model inputs and outputs. In the process, the article describes a new formulation that casts objective integration of the Cauchy stress as a linear transformation of the small stress rate. Finally, the article presents key implementation details and examines the parallel efficiency of the solid mechanics solver implemented in MOOSE. The implementation retains a good weak scaling efficiency beyond 1,000 parallel processes. The article includes a discussion of the factors limiting the parallel efficiency of implicit, large deformation solid mechanics codes on current high-performance computers, with the main current limitation being the scalability of the algebraic multigrid methods used to solve the linearized equilibrium equations.

Applied computing → Computer-aided design↗

Watershed Workflow

Watershed Workflow aims to lower the bar on leveraging open data products in hyperresolution watershed hydrologic models. Integrated, distributed hydrologic models of watersheds require large amounts and complexity of data including meteorological forcing datasets; land cover datasets; watershed geometry, hydrogography, and elevation datasets; and subsurface soil and rock structural datasets. Increasingly open data products meeting this need are available through U.S. governmental and other agencies via APIs and other electronic means, but are not available in the same format, through the same API, or in the same coordinate system as one another, and present other challenges in manipulations across scales. This product automates the discovery, download, curation, and integration of these types of datasets into a common format for use with hydrologic models.

Coon, EthanT [Oak Ridge National Laboratory] (0000↗

Web application for machining parameter recommendation using visual analytics

The computer codes create a web application including multiple user interfaces, visualizations, interaction modules between the user, and visualizations. The visualizations will be interactive, allowing users to query the data directly, and they will be arranged in a dashboard. When selections are made in one visualization, filters will be applied to all other visualizations providing a coordinated system for asking questions about the data. The visualization can be utilized for manufacturing data management, analysis, and recommendation.

Chae, Junghoon↗

Networked Microgrids Optimization

This project is mainly about the operation optimization of three networked microgrids (MG), including centralized optimization and distributed optimization. The alternating direction method of multipliers (ADMM) algorithm is used for distributed optimization. In the distribution network considered here, there is a Distribution Management system (DMS) as the system coordinator and several networked microgrids. In grid-connected mode, power could be imported or exported at the distribution substation bus according to the utility rate, and the exchanged power at point of common coupling (PCC) of any microgrid has a limitation. In islanded mode, the power imports/exports at the distribution substation are zero. In both grid-connected and islanded mode, the distribution substation is taken as a slack bus with fixed voltage magnitude.

Chen, Yang [Oak Ridge National Laboratory (ORNL), ↗

athenapk

The LANL fork of the AthenaPK project, which contains curvlinear coordinates The Code is a set of modifications to AthenaPK, an existing open source 3D hydrodynamics and magnetohydrodynamics simulation software for astrophysics, which enable simulation with uniform curvilinear geometries. Specifically it extends the existing Cartesian coordinates to uniform spherical coordinate and uniform cylindrical coordinate systems

Miller, Jonah [@LANL]↗