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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29

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

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

97 MATHEMATICS AND COMPUTING↗

Fluid modeling of low-temperature plasmas

Fluid models are essential for understanding and predicting low-temperature plasma (LTP) behavior in various scientific and industrial settings. This paper provides an introductory tutorial on fluid modeling of LTPs, covering model formulation, implementation, and computational simulations. The tutorial focuses on five main components of the formulation of LTP fluid models: fluid flow, energy, chemistry, electromagnetism, and material properties, as well as in essential aspects of model implementations, including multiscale phenomena, multiphysics coupling, and numerical convergence. Designed for students and early-career researchers, this work offers a practical foundation for developing and using fluid models, from in-house computational codes to commercial software, bridging fundamental theory with real-world applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A practical guide to replica-exchange Wang—Landau simulations

This paper is based on a series of tutorial lectures about the replica-exchange Wang-Landau (REWL) method given at the IX Brazilian Meeting on Simulational Physics (BMSP 2017). It provides a practical guide for the implementation of the method. A complete example code for a model system is available online. In this paper, we discuss the main parallel features of this code after a brief introduction to the REWL algorithm. The tutorial section is mainly directed at users who have written a single-walker Wang–Landau program already but might have just taken their first steps in parallel programming using the Message Passing Interface (MPI). In the last section, we answer "frequently asked questions" from users about the implementation of REWL for different scientific problems.

Vogel, Thomas↗

CONSTAX2: improved taxonomic classification of environmental DNA markers

Abstract Summary CONSTAX—the CONSensus TAXonomy classifier—was developed for accurate and reproducible taxonomic annotation of fungal rDNA amplicon sequences and is based upon a consensus approach of RDP, SINTAX and UTAX algorithms. CONSTAX2 extends these features to classify prokaryotes as well as eukaryotes and incorporates BLAST-based classifiers to reduce classification errors. Additionally, CONSTAX2 implements a conda-installable command-line tool with improved classification metrics, faster training, multithreading support, capacity to incorporate external taxonomic databases and new isolate matching and high-level taxonomy tools, replete with documentation and example tutorials. Availability and implementation CONSTAX2 is available at https://github.com/liberjul/CONSTAXv2, and is packaged for Linux and MacOS from Bioconda with use under the MIT License. A tutorial and documentation are available at https://constax.readthedocs.io/en/latest/. Data and scripts associated with the manuscript are available at https://github.com/liberjul/CONSTAXv2_ms_code. Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

ACTINN: automated identification of cell types in single cell RNA sequencing

Abstract Motivation Cell type identification is one of the major goals in single cell RNA sequencing (scRNA-seq). Current methods for assigning cell types typically involve the use of unsupervised clustering, the identification of signature genes in each cluster, followed by a manual lookup of these genes in the literature and databases to assign cell types. However, there are several limitations associated with these approaches, such as unwanted sources of variation that influence clustering and a lack of canonical markers for certain cell types. Here, we present ACTINN (Automated Cell Type Identification using Neural Networks), which employs a neural network with three hidden layers, trains on datasets with predefined cell types and predicts cell types for other datasets based on the trained parameters. Results We trained the neural network on a mouse cell type atlas (Tabula Muris Atlas) and a human immune cell dataset, and used it to predict cell types for mouse leukocytes, human PBMCs and human T cell sub types. The results showed that our neural network is fast and accurate, and should therefore be a useful tool to complement existing scRNA-seq pipelines. Availability and implementation The codes and datasets are available at https://figshare.com/articles/ACTINN/8967116. Tutorial is available at https://github.com/mafeiyang/ACTINN. All codes are implemented in python. Supplementary information Supplementary data are available at Bioinformatics online.

Ma, Feiyang (ORCID:0000000262600787)↗

Practical Introduction to Benchmarking and Characterization of Quantum Computers

Rapid progress in quantum technology has transformed quantum computing and quantum information science from theoretical possibilities into tangible engineering challenges. Breakthroughs in quantum algorithms, quantum simulations, and quantum error correction are bringing useful quantum computation closer to fruition. These remarkable achievements have been facilitated by advances in quantum characterization, verification, and validation (QCVV). QCVV methods and protocols enable scientists and engineers to scrutinize, understand, and enhance the performance of quantum information-processing devices. In this tutorial, we review the fundamental principles underpinning QCVV, and introduce a diverse array of QCVV tools used by quantum researchers. We define and explain QCVV’s core models and concepts—quantum states, measurements, and processes—and illustrate how these building blocks are leveraged to examine a target system or operation. We survey and introduce protocols ranging from simple qubit characterization to advanced benchmarking methods. Along the way, we provide illustrated examples and detailed descriptions of the protocols, highlight the advantages and disadvantages of each, and discuss their potential scalability to future large-scale quantum computers. This tutorial serves as a guidebook for researchers unfamiliar with the benchmarking and characterization of quantum computers, and also as a detailed reference for experienced practitioners.

open quantum systems & decoherence↗

Engineering Privacy at the Edge: A Practical Guide to Differential Privacy in System Architectures

The rapid expansion of distributed and edge computing platforms—spanning autonomous vehicles, IoT sensors, and healthcare monitors—has heightened concerns about data privacy. Differential Privacy (DP) offers a rigorous mathematical framework to protect sensitive information while retaining analytical utility. This tutorial introduces the foundations of DP for both numerical and categorical datasets and extends the discussion to correlation-aware techniques tailored for structured and high-dimensional data. Hands-on demonstrations will begin with the PETINA (Privacy prEservaTIoN Algorithms) package for numerical data and continue with MIC-DP (Maximum Information Correlated Differential Privacy) for tabular data. Designed for researchers and practitioners in secure systems, embedded architectures, and AI accelerators, the tutorial emphasizes practical and scalable methods for integrating DP into real-world system designs.

Kotevska, Olivera [ORNL] (ORCID:0000000316772243)↗

Analysis of Dynamic Stress in The Reactor Core Barrel Due to the Pressure Pulsations

This article presents vibrations analysis of the reactor core barrel caused by pressure pulsations induced by the main coolant pump. For this purpose, the calculations of the pressure distribution in the annulus between the core barrel and the reactor pressure vessel, bounded above by a separating ring were performed. Using transfer matrix method is obtained the solution of two-dimensional problem of pressure pulsations in the annulus between reactor core barrel and reactor vessel. The calculation results are compared with the pulsation pressure measurements made at commissioning unit 2 of the South Ukraine Nuclear Power Station. The distribution of pressure over the height of core barrel was obtained, which makes possible to estimate its strength for variant deformation of the core barrel as a beam, and in the case of deformation of the core barrel as a shell. The calculation results are used to assess the reliability of core barrel pre-load, which clamps the core barrel flange in place at the top, at full power operating. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Assessment of the frequency and nature of erroneous x-ray photoelectron spectroscopy analyses in the scientific literature

Here, this study was undertaken to understand the extent and nature of problems in x-ray photoelectron spectroscopy (XPS) data reported in the literature. It first presents an assessment of the XPS data in three high-quality journals over a six-month period. This analysis of 409 publications showing XPS spectra provides insight into how XPS is being used, identifies the common mistakes or errors in XPS analysis, and reveals which elements are most commonly analyzed. More than 65% of the 409 papers showed fitting of XP spectra. An ad hoc group (herein identified as “the committee”) of experienced XPS analysts reviewed these spectra and found that peak fitting was a common source of significant errors. The papers were ranked based on the perceived seriousness of the errors, which ranged from minor to major. Major errors, which, in the opinion of the ad hoc committee, can render the interpretation of the data meaningless, occurred when fitting protocols ignored underlying physics and chemistry or contained major errors in the analysis. Consistent with other materials analysis data, ca. 30% of the XPS data or analysis was identified as having major errors. Out of the publications with fitted spectra, ca. 40% had major errors. The most common elements analyzed by XPS in the papers sampled and researched at an online database, include carbon, oxygen, nitrogen, sulfur, and titanium. A scrutiny of the papers showing carbon and oxygen XPS spectra revealed the classes of materials being studied and the extent of problems in these analyses. As might be expected, C 1s and O 1s analyses are most often performed on sp2-type materials and inorganic oxides, respectively. These findings have helped focus a series of XPS guides and tutorials that deal with common analysis issues. The extent of problematic data is larger than the authors had expected. Quantification of the problem, examination of some of the common problem areas, and the development of targeted guides and tutorials may provide both the motivation and resources that enable the community to improve the overall quality and reliability of XPS analysis reported in the literature.

Major, George H.↗

MO-DE-BRA-03: TOPAS-edu: A Window Into the Stochastic World Through the TOPAS Tool for Particle Simulation

Purpose: The stochastic nature of the subatomic world presents a challenge for physics education. Even experienced physicists can be amazed at the varied behavior of electrons, x-rays, protons, neutrons, ions and the any short-lived particles that make up the overall behavior of our accelerators, brachytherapy sources and medical imaging systems. The all-particle Monte Carlo particle transport tool, TOPAS Tool for Particle Simulation, originally developed for proton therapy research, has been repurposed into a physics teaching tool, TOPAS-edu. Methods: TOPAS-edu students set up simulated particle sources, collimators, scatterers, imagers and scoring setups by writing simple ASCII files (in the TOPAS Parameter Control System format). Students visualize geometry setups and particle trajectories in a variety of modes from OpenGL graphics to VRML 3D viewers to gif and PostScript image files. Results written to simple comma separated values files are imported by the student into their preferred data analysis tool. Students can vary random seeds or adjust parameters of physics processes to better understand the stochastic nature of subatomic physics. Results: TOPAS-edu has been successfully deployed as the centerpiece of a physics course for master’s students at Queen’s University Belfast. Tutorials developed there takes students through a step by step course on the basics of particle transport and interaction, scattering, Bremsstrahlung, etc. At each step in the course, students build simulated experimental setups and then analyze the simulated results. Lessons build one upon another so that a student might end up with a full simulation of a medical accelerator, a water-phantom or an imager. Conclusion: TOPAS-edu was well received by students. A second application of TOPAS-edu is currently in development at Zurich University of Applied Sciences, Switzerland. It is our eventual goal to make TOPAS-edu available free of charge to any non-profit organization, along with associated tutorial materials developed by the TOPAS-edu community. Work supported in part by the U.S. Department of Energy under contract number DE-AC02-76SF00515. B. Villagomez-Bernabe is supported by CONACyT (Mexican Council for Science and Technology) project 231844.

60 APPLIED LIFE SCIENCES↗

(Invited) Modeling Electrolyzers: Exploring the Applied Voltage Breakdown

To commercialize successfully polymer-electrolyte electrolyzers and optimize their performance, one requires a detailed understanding of the underlying physics and phenomena. Mathematical modeling is ideally suited to explore such intricacies. In this Tutorial, the modeling equations and approaches towards both proton- and hydroxide-conducting polymer electrolyzers will be detailed. This includes the introduction of the applied voltage breakdown that separates the overall polarization curve into its constitutive parts such that the limiting mechanisms can be ascertained. Throughout, different case studies will be explored including impacts of bubble generation, liquid versus vapor feed, and pH changes due to carbonate and hydroxide solution feeds. A key focus of the Tutorial will be in exploring and describing the various transport and competing phenomena within the electrolyzer cell.

42 ENGINEERING↗

A Toolkit for ARB to Integrate Custom Databases and Externally Built Phylogenies

Researchers are perpetually amassing biological sequence data. The computational approaches employed by ecologists for organizing this data (e.g. alignment, phylogeny, etc.) typically scale nonlinearly in execution time with the size of the dataset. This often serves as a bottleneck for processing experimental data since many molecular studies are characterized by massive datasets. To keep up with experimental data demands, ecologists are forced to choose between continually upgrading expensive in-house computer hardware or outsourcing the most demanding computations to the cloud. Outsourcing is attractive since it is the least expensive option, but does not necessarily allow direct user interaction with the data for exploratory analysis. Desktop analytical tools such as ARB are indispensable for this purpose, but they do not necessarily offer a convenient solution for the coordination and integration of datasets between local and outsourced destinations. Therefore, researchers are currently left with an undesirable tradeoff between computational throughput and analytical capability. To mitigate this tradeoff we introduce a software package to leverage the utility of the interactive exploratory tools offered by ARB with the computational throughput of cloud-based resources. Our pipeline serves as middleware between the desktop and the cloud allowing researchers to form local custom databases containing sequences and metadata from multiple resources and a method for linking data outsourced for computation back to the local database. Furthermore, a tutorial implementation of the toolkit is provided in the supporting information, S1 Tutorial.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

PoroTomo Natural Laboratory Horizontal and Vertical Distributed Acoustic Sensing Data

This dataset includes links to the PoroTomo DAS data in both SEG-Y and hdf5 (via h5py and HSDS with h5pyd) formats with tutorial notebooks for use. Data are hosted on Amazon Web Services (AWS) Simple Storage Service (S3) through the Open Energy Data Initiative (OEDI). Also included are links to the documentation for the dataset, Jupyter Notebook tutorials for working with the data as it is stored in AWS S3, and links to data viewers in OEDI for the horizontal (DASH) and vertical (DASV) DAS datasets. Horizontal DAS (DASH) data collection began 3/8/16, paused, and then started again on 3/11/2016 and ended 3/26/2016 using zigzag trenched fiber optic cabels. Vertical DAS (DASV) data collection began 3/17/2016 and ended 3/28/16 using a fiber optic cable through the first 363 m of a vertical well. These are raw data files from the DAS deployment at (DASH) and below (DASV) the surface during testing at the PoroTomo Natural Laboratory at Brady Hot Spring in Nevada. SEG-Y and hdf5 files are stored in 30 second files organized into directories by day. The hdf5 files available via HSDS are stored in daily files. Metadata includes information on the timing of recording gaps and a file count is included that lists the number of files from each day of recording. These data are available for download without login credentials through the free and publicly accessible Open Energy Data Initiative (OEDI) data viewer which allows users to browse and download individual or groups of files.

15 GEOTHERMAL ENERGY↗

PARETO 0.8.0 Release

PARETO 0.8.0 Release. Highlights: Model Updates - Applied unified sets for pipeline and trucking arcs in strategic model - Apply unified sets for pipeline and trucking arcs in operational model - Added new config argument for removal efficiency calculation method - Standardized bidirectional capacity constraint - Added dependencies removed in IDAES 2.1 - Created bounding functions & utilities - Added Hydraulics module to the strategic model - Add additional arc types to strategic model Documentation and Tutorial Updates - Improved PARETO treatment document - Introduced general tutorial and treatment module Jupyter notebooks for Strategic Model - Update docs with correct support email list address - Consolidate and deduplicate Getting Started and resources for developers - Enable Black formatting for Jupyter notebooks - Add Binder configuration files and README Bug Fixes - Fix strategic model documentation typos - Removed duplicated units from output file header UI Updates - Added view for comparing different scenarios - Added functionality for manually overriding PARETO decisions

PARETO,PARETO-UI,PSE,Process Systems Engineering,P↗

CCSI Toolset 3.17 Release

CCSI Toolset 3.17 Release Highlights A workaround was developed to allow complex Aspen Custom Modeler (ACM) models to be used in FOQUS. This workaround uses Visual Basic for Applications to connect the ACM models to FOQUS. The ability for User plugins to be uploaded to FOQUS Cloud was added. The documentation was updated to include Optional Software Install and Tutorial Notes to clarify the usage of Turbine and SimSinter in installation instructions and adds a link to the relevant tutorial page. The Sequential Design of Experiments documentation was updated with current screenshots. The copyright was updated to include 2023.

AS↗

Guide to using Multiple Regression in Excel (MRCX v.1.1) for Removal of River Stage Effects from Well Water Levels

A software tool was created in Fiscal Year 2010 (FY11) that enables multiple-regression correction of well water levels for river-stage effects. This task was conducted as part of the Remediation Science and Technology project of CH2MHILL Plateau Remediation Company (CHPRC). This document contains an overview of the correction methodology and a user’s manual for Multiple Regression in Excel (MRCX) v.1.1. It also contains a step-by-step tutorial that shows users how to use MRCX to correct river effects in two different wells. This report is accompanied by an enclosed CD that contains the MRCX installer application and files used in the tutorial exercises.

99 GENERAL AND MISCELLANEOUS↗

Energy Saving Melting and Revert Reduction Technology (E-SMARRT): Mechanical Performance of Dies

As a net shape process, die casting is intrinsically efficient and improvements in energy efficiency are strongly dependent on design and process improvements that reduce scrap rates so that more of the total consumed energy goes into acceptable, usable castings. A casting that is distorted and fails to meet specified dimensional requirements is typically remelted but this still results in a decrease in process yield, lost productivity, and increased energy consumption. This work focuses on developing, and expanding the use of, computer modeling methods that can be used to improve the dimensional accuracy of die castings and produce die designs and machine/die setups that reduce rejection rates due to dimensional issues. A major factor contributing to the dimensional inaccuracy of the casting is the elastic deformations of the die cavity caused by the thermo mechanical loads the dies are subjected to during normal operation. Although thermal and die cavity filling simulation are widely used in the industry, structural modeling of the die, particularly for managing part distortion, is not yet widely practiced. This may be due in part to the need to have a thorough understanding of the physical phenomenon involved in die distortion and the mathematical theory employed in the numerical models to efficiently model the die distortion phenomenon. Therefore, two of the goals of this work are to assist in efforts to expand the use of structural modeling and related technologies in the die casting industry by 1) providing a detailed modeling guideline and tutorial for those interested in developing the necessary skills and capability and 2) by developing simple meta-models that capture the results and experience gained from several years of die distortion research and can be used to predict key distortion phenomena of relevance to a die caster with a minimum of background and without the need for simulations. These objectives were met. A detailed modeling tutorial was provided to NADCA for distribution to the industry. Power law based meta-models for predicting machine tie bar loading and for predicting maximum parting surface separation were successfully developed and tested against simulation results for a wide range of machines and experimental data. The models proved to be remarkably accurate, certainly well within the requirements for practical application. In addition to making die structural modeling more accessible, the work advanced the state-of-the-art by developing improved modeling of cavity pressure effects, which is typically modeled as a hydrostatic boundary condition, and performing a systematic analysis of the influence of ejector die design variables on die deflection and parting plane separation. This cavity pressure modeling objective met with less than complete success due to the limits of current finite element based fluid structure interaction analysis methods, but an improved representation of the casting/die interface was accomplished using a combination of solid and shell elements in the finite element model. This approximation enabled good prediction of final part distortion verified with a comprehensive evaluation of the dimensions of test castings produced with a design experiment. An extra deliverable of the experimental work was development of high temperature mechanical properties for the A380 die casting alloy. The ejector side design objective was met and the results were incorporated into the metamodels described above. This new technology was predicted to result in an average energy savings of 2.03 trillion BTU's/year over a 10 year period. Current (2011) annual energy saving estimates over a ten year period, based on commercial introduction in 2009, a market penetration of 70% by 2014 is 4.26 trillion BTU's/year by 2019. Along with these energy savings, reduction of scrap and improvement in casting yield will result in a reduction of the environmental emissions associated with the melting and pouring of the metal which will be saved as a result of this technology. The average annual estimate of CO2 reduction per year through 2020 is 0.085 Million Metric Tons of Carbon Equivalent (MM TCE).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NMSBA-RS21

This report gives introductory guidance on the level of effort required to create a data warehouse for mining data. Numerous tutorials have been provided to demonstrate the process of downloading raw data, processing the raw data, and importing the data into a PostgreSQL database. Additional information and tutorial has been provided on setting up a Hadoop cluster for storing vasts amounts of data. This report has been generated as a deliverable for a New Mexico Small Business Assistance (NMSBA) project.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗