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At least 73 records · Page 4

Multi-Physics Topology Optimization for Dual Flow Heat Exchangers

Current heat exchanger (HX) designs are subjected to strict constraints pertaining to their manufacturability through conventional lengthy and expensive processes consisting of subtractive, forming and brazing processes. Therefore, existing HXs are typically restricted to the classical and rather simple geometries, such as plate-fin or shell-tube geometries, with lower efficiency and larger size. To increase HX efficiencies, novel designs are needed. Recent advances in topology optimization (TO) and additive manufacturing (AM) offer significant flexibility in design and fabrication of complex geometries, with potentially superior thermo-mechanical performance and high-power density. On the other hand, there is no commercially available software tool that addresses the combined coupling of structural, fluid dynamics, and thermal with multiple materials (hot and cold streams, solid, and void space) in TO of HXs. The goal of this project is to develop a multi-physics multi-phase TO approach to enhance the performance of HXs. The optimized design will be additively manufactured and tested in a physical environment to quantify its performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

ECP libraries and tools: An overview

The Exascale Computing Project (ECP) Software Technology and Co-Design teams addressed the growing complexities in high-performance computing (HPC) by developing scalable software libraries and tools that leverage exascale system capabilities. As we enter the exascale era, the need for reusable, optimized software solutions that can handle the unique challenges posed by these systems becomes increasingly important. The primary challenges the ECP teams faced were to create software libraries and tools that are performant on exascale architectures and portable and usable across diverse hardware platforms. Efforts addressed issues related to concurrent execution, memory management, and the integration of heterogeneous computing resources, such as GPUs from multiple vendors. The ECP’s strategy involved a structured development process encompassing the creation, optimization, and deployment of software in collaboration with industry, academia, and national laboratories. The project was organized into several technical areas: co-design of domain-specific suites with target applications, programming models and runtimes, development tools, mathematical libraries, data and visualization tools, and software ecosystem and delivery mechanisms. ECP has successfully developed a large portfolio of software libraries and tools that demonstrate significant improvements in performance and scalability on exascale systems. These products have been integrated into the Department of Energy’s computing facilities, supporting various scientific applications and ensuring robust performance across different hardware setups. ECP advancements in software development for exascale computing highlight the importance of a collaborative and adaptive approach to handling next-generation HPC systems complexities. The lessons learned emphasize the need for continuous engagement with end-users and vendors, and the importance of maintaining a balance between innovation and practical implementation. Future efforts will focus on ensuring scalability, keeping pace with rapid hardware advancements, and further enhancing the interoperability and usability of the software ecosystem. In conclusion, subsequent articles in this special issue provide in-depth discussions and case studies into specific library and tool efforts.

97 MATHEMATICS AND COMPUTING

PDB-IHM: A System for Deposition, Curation, Validation, and Dissemination of Integrative Structures

Structures of many large biomolecular assemblies are now being determined using integrative approaches. In these approaches, information derived from multiple experimental and computational methods is combined to compute three-dimensional structures of multi-protein complexes and other macromolecular machines. A standalone prototype data resource for integrative structures called PDB-Dev was built, based on recommendations of the Integrative and Hybrid Methods (IHM) Task Force of the Worldwide Protein Data Bank (wwPDB). This effort included developing data standards and software tools for collecting, curating, validating, visualizing, archiving, and disseminating integrative structures that span diverse spatiotemporal scales and conformational states. Mechanisms have been created to validate integrative structures based on the experimental data underpinning them. Building upon this foundational framework, PDB-Dev has been further expanded to handle large dynamic macromolecular systems and integrative structures that combine, for example, experimental restraints with atomic coordinates computed by machine learning algorithms. Data standards and supporting tools have also been extended to capture information about biomolecular dynamics, such as conformational transitions and related kinetic data derived from biophysical methods. Recently, PDB-Dev was unified with the PDB archive and rebranded as PDB-IHM (pdb-ihm.org), further promoting FAIR (Findable, Accessible, Interoperable, and Reusable) principles of data stewardship for integrative structural biology.

IHMCIF

srlife : A software tool for estimating the life of high temperature concentrating solar receivers. Part II – Ceramic receivers

As Concentrating Solar Power (CSP) technologies aim for higher operating temperatures to enhance efficiency and meet industrial process heat demands, high-temperature metallic materials, including nickel-based superalloys, face challenges in maintaining structural integrity. Advanced ceramics offer a promising alternative due to their superior high-temperature strength. However, accurately assessing the performance of ceramic components requires a fundamentally different approach from that used for metallic components. This Part II of a two-part paper describes the integration of ceramic statistical failure models within srlife – an open-source tool for predicting the life of high-temperature CSP receivers. These models account for the inherent variability in ceramic strength, as well as the effects of subcritical crack growth (SCG) under high temperature cyclic loads. Here, the paper includes an example problem that demonstrate the process of evaluating ceramic receivers using srlife. Part I details the life estimation process for metallic receivers (i.e. creep-fatigue life) along with input and output data structure, thermohydraulic analysis, and structural analysis. The complete tool is available as open-source software at https://github.com/srlife-project/srlife and can be installed via the PyPi package manager (https://pypi.org). By supporting both ceramic and metallic receiver analyses, srlife facilitates fair comparisons between competing metallic and ceramic designs, enabling accurate evaluations of plant efficiency and the economic benefits of ceramic solar receivers and other components.

High temperature ceramic receivers

srlife : a software tool for estimating the life of high temperature concentrating solar receivers. Part I – metallic receivers

Here, this paper introduces srlife, a tool for estimating the structural service life of concentrating solar power (CSP) receivers operating at high temperatures. Supporting both metallic and ceramic receiver designs, srlife is available as open-source software at https://github.com/applied-material-modeling/srlife and can be installed via the PyPi package manager (https://pypi.org). Given basic receiver geometry and incident heat flux, the tool performs thermohydraulic and structural analysis and estimates the life of a receiver. Designed for easy integration into a software stack, including solar field and levelized cost analysis, the tool can be utilized for optimizing receiver designs to meet service life and economic targets. This paper is Part I in a two-part series. Part I discusses the analysis process used to estimate the life of metallic receivers, along with a description of the required input data. Additionally, several heuristics applied within srlife can reduce analysis time significantly while maintaining accurate life estimations for metallic receivers when compared to full analyses. Several examples demonstrating the utility of srlife in receiver design are also discussed. Part II focuses on the life estimation of ceramic receivers, using time-dependent reliability analysis and various ceramic failure models implemented in srlife.

Creep-fatigue analysis

A Simulation and Optimization Framework for Managing Wind-Driven Loading on PV Systems

As PV modules continue to trend toward larger, thinner, and more flexible forms they grow more susceptible to damage from dynamic wind loading. As a result, understanding the impact of wind on PV systems, particularly when mounted on solar-tracking hardware, and identifying robust, stable array layouts and stow strategies is becoming increasingly important for the PV community. We are developing an open-source software package, PVade (PV aerodynamic design engineering), to simulate the cascading fluid-structure interaction that occurs within solar-tracking arrays to enable researchers to test hardware, layout, and tracker control changes, leading to enhanced stability and a reduction in wind-driven damage. We will give an overview of the PVade software and present the latest outcomes from our ongoing validation campaign in which we compare statistical structural responses with field data. From there, we will present simulated results from a larger, multi-row array and highlight the effect of varying tracker angles on stability as measured by both acceleration and deformation, focusing on the stability differences between positive and negative tilt angles.

fluid structure interaction

Exploring Sustainability in Scientific Software through Code Quality & Test Coverage Metrics

Context: Scientific open-source software (SciOSS) plays a foundational role in research and engineering, yet its long-term sustainability has often been overlooked and remains a significant concern. Objective: This study investigates the long-term sustainability of SciOSS through code and test quality metrics. Method: We analyze CASS Software Portfolio projects, classifying them by sustainability and comparing their code structure, test coverage, and links between code quality and testing across the dataset. Results: Sustainable projects show higher, more consistent test coverage and clearer code-test correlations, while unsustainable ones show weaker patterns. Overall, test coverage is low in scientific software, and high complexity and coupling reduce testability. Conclusion: In this study, we present a practical, data-driven approach for assessing sustainability in scientific software, offering a foundation for evaluating long-term software health and supporting future efforts in quality assurance and sustainability monitoring.

Md mushfiqur rahman, Sheikh [University of Tenness

Integrated fluorescence light microscopy-guided cryo-focused ion beam-milling for in situ montage cryo-ET

Cryogenic-electron tomography (cryo-ET) permits the in situ visualization of biological macromolecules at the molecular level. Owing to the variable thickness of cells, tissues and organisms, frozen specimens may need to be thinned by cryo-focused ion beam (FIB) milling to produce thin (<500 nm) cryo-lamellae suitable for cryo-ET. Locating regions of interest remains a challenge because untargeted milling can lead to inadvertent ablation and removal of regions of interest. Correlative light and electron microscopy, combined with cryo-FIB milling, can guide the identification of labeled targets in the cellular milieu. Multiple transfers between cryo-imaging instruments, cumbersome correlation algorithms, limited accuracy and low throughput have hindered the routine adoption of cryo-FIB milling within a multimodal correlative workflow for in situ structural biology. Here, in this study, we present a workflow for 3D correlative cryo-fluorescence light microscopy-FIB-ET that streamlines fluorescence light microscopy-guided FIB milling, improving throughput while preserving both structural and contextual information. The complete integration of hardware and software described here minimizes sample contamination from cross-platform exchanges and greatly enhances the efficiency of 3D targeting in cryo-milling. We then describe procedures for implementing montage parallel array cryo-ET (MPACT), which can be easily adapted to any modern life-science transmission electron microscope. MPACT supports high-throughput cryo-ET acquisitions (10 tilt series in 1.5 h) for structure determination and comprehensive contextual understanding of macromolecules within their native surroundings. A complete session from sample preparation to MPACT data processing takes 5−7 d for an individual experienced in both cryo-EM and cryo-FIB milling.

Yang, Jie E. [Univ. of Wisconsin, Madison, WI (Uni

Universal Workflow Language and Software Enable Geometric Learning and FAIR Scientific Protocol Reporting

Written language and conventional data structures for representing scientific procedures suffer from low process detail, often fail to accurately represent protocols, and lack universality. New strategies for the handling of experimental data are needed to provide viable process information for both humans and machines. In this work, we present the universal workflow language (UWL) and interface (UWLi). UWL is a findable, accessible, interoperable, and reusable (FAIR)-compatible, graph-based data architecture that can capture arbitrary scientific procedures through workflow representation, and UWLi is an accompanying software package for building, manipulating, and interpreting UWL entries. The UWL format was found to be highly effective in identifying deficiencies in the reported process details of high-impact, peer-reviewed scientific journals, and in simulated scenarios, the graph format was shown to be more effective than conventional methods in predictively modeling the outcome of diverse scientific protocols. Implementation of UWL could enable more accurate scientific communication and more impactful process datasets.

14 SOLAR ENERGY

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE

Simulating Wind-Driven Loading on PV Systems

As PV modules continue to trend toward larger, thinner, and more flexible forms they grow more susceptible to damage from dynamic wind loading. As a result, understanding the impact of wind on PV systems, particularly when mounted on compliant solar-tracking hardware, and identifying robust, stable array layouts and stow strategies is becoming increasingly important for the PV community. We are developing an open-source software package, PVade (PV aerodynamic design engineering), to simulate the cascading fluid-structure interaction that occurs within single-axis, solar-tracking arrays to enable researchers to test hardware, layout, and tracker control changes, leading to enhanced stability and a reduction in wind-driven damage. We will give an overview of the PVade software and present the latest outcomes from our ongoing validation campaign in which we compare time series and statistical structural responses with field data. From there, we will present simulated results from a larger, multi-row array and highlight the effect of varying tracker angles on stability and the differences between positive and negative tilt angles.

fluid

Shadow of the Future: Developing Trust and Software within the Exascale Computing Project

Collaboration and team science are emerging areas of interest in software production. Historically, multi-institutional research collaborations are difficult to initiate and maintain, negatively impacting communication, negotiation, and dialogue between industry, government, and academic researchers. The Exascale Computing Project (ECP), a massive, multi-team, high-stakes initiative, facilitated broader research collaboration under a shared funding structure and extended timeline to support scientific discovery. Here, we conducted interviews with ECP teams, representing a variety of domain specialties, research institutions, and programming backgrounds. Using thematic analysis, we assessed how ECP’s structure created an environment of increased trust among projects and how software shared between teams facilitated sustained collaboration. We found that the expectation of future collaboration, i.e., the shadow of the future, greatly enhanced trust among teams and the quality of scientific software produced. Based on our findings within ECP projects, we connect to the existing literature on trust in software engineering and share recommendations for sustainable multi-institutional collaboration and shared best software practices.

Exascale computing project

ECAR-7300 Rev 1 Verification and Validation of MCNP6.2 for MARVEL Neutronic Analysis

This report documents the verification and validation (V&V) efforts of the Monte Carlo N-Particle transport code (MCNP) version 6.2 on the Sawtooth supercomputer for the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor required for the preliminary documented safety analysis. This document records V&V for a safety, hazards, analysis, and design software used for design and analysis of safety class structures, system and components (SSC)s.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN

Structural biology at the National Synchrotron Light Source II

The structural biology program at the National Synchrotron Light Source II presents a coordinated set of instruments, software and research opportunities for the interested user. We describe in some detail the research capabilities enabled by the Center for BioMolecular Structure. The evolution of the resources is described in detail, considering three major themes: automation, micro-focusing and computation prediction.

36 MATERIALS SCIENCE

Hydropower Biological Evaluation Toolset (HBET) Version 3.0: User Guide

The Hydropower Biological Evaluation Tools (HBET) software package, developed by Pacific Northwest National Laboratory (PNNL), is designed to assemble, organize, and process data collected by Sensor Fish and live fish. HBET enable users to characterize the hydraulic conditions of hydropower structures and estimate fish injury and mortality rates from various stressors. Future updates of the software may support other technologies, such as bead tracking in physical models and computational fluid dynamics. The HBET program can be customized to analyze different hydraulic applications, including turbines, spillways, weirs, pumped storage, and other user-defined functions, and therefore, help researchers, turbine designers, hydropower operators, and regulators better evaluate hydropower structures regarding their environmental sustainability and cost-effectiveness. Added content to the user guide about the new feature for predicting absolute injury rates.

13 HYDRO ENERGY

Code Coverage Status of the ARC Code DASSH-F

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. DASSH-F serves as a steady state thermal hydraulic capability within the ARC system and replaces the SE2-ANL software that preceded it. This document identifies the set of test problems used to assess the code coverage for DASSH-F. The goal is to document what parts of the existing DASSH-F code are touched by the set of test problems and which are not. Because the verification work remains to be done on DASSH-F, one can assume that most of these issues will be resolved as part of that work. The code coverage analysis of DASSH-F was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of DASSH-F. The code coverage tables are given for each submodule of DASSH-F. Because DASSH-F links to modules in DIF3D, some details on coverage changes to the DIF3D linked files is provided. As will be seen, most of the uncovered parts/files can be ignored because they are either for error message and debugging output or obviously not needed by DASSH-F today. Seven features of the DASSH-F code were identified to not be covered by the existing testing suite and thus additional verification test problems are suggested to fully cover these sections.

22 GENERAL STUDIES OF NUCLEAR REACTORS

Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG

The embedded call to a special version of the web-based Bilbao Crystallographic Server tool k-SUBGROUPSMAG from within GSAS-II to form a list of all possible commensurate magnetic subgroups of a parent magnetic grey group is described. It facilitates the selection and refinement of the best commensurate magnetic structure model by having all the analysis tools including Rietveld refinement in one place as part of GSAS-II. It also provides the chosen magnetic space group as one of the 1421 possible standard Belov–Neronova–Smirnova forms or equivalent non-standard versions.

36 MATERIALS SCIENCE

PyTrac

SAND2025-00635O PyTrac is a software tool that analyzes and visualizes PTRAC event files generated by MCNP 6.3. It converts these files into a graph network that makes it easier to interpret individual histories. The software includes command line tools for viewing the graph data structure in both 2D and 3D formats. PyTrac also integrates with MCNP to run simulations and manage data files. This provides a streamlined approach to analyzing and understanding the complex data generated by MCNP simulations. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Nowack, Aaron [Sandia National Lab. (SNL-CA), Live