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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 451 records · Page 25

SU-G-JeP4-01: An Assessment of a Microsoft Kinect V2 Sensor for Voluntary Breath-Hold Monitoring in Radiotherapy

Purpose: To determine whether the Microsoft Kinect Version 2 (Kinect v2), a commercial off-the-shelf (COTS) depth sensors designed for entertainment purposes, were robust to the radiotherapy treatment environment and could be suitable for monitoring of voluntary breath-hold compliance. This could complement current visual monitoring techniques, and be useful for heart sparing left breast radiotherapy. Methods: In-house software to control Kinect v2 sensors, and capture output information, was developed using the free Microsoft software development kit, and the Cinder creative coding C++ library. Each sensor was used with a 12m USB 3.0 active cable. A solid water block was used as the object. The depth accuracy and precision of the sensors was evaluated by comparing Kinect reported distance to the object with a precision laser measurement across a distance range of 0.6m to 2.0 m. The object was positioned on a high-precision programmable motion platform and moved in two programmed motion patterns and Kinect reported distance logged. Robustness to the radiation environment was tested by repeating all measurements with a linear accelerator operating over a range of pulse repetition frequencies (6Hz to 400Hz) and dose rates 50 to 1500 monitor units (MU) per minute. Results: The complex, consistent relationship between true and measured distance was unaffected by the radiation environment, as was the ability to detect motion. Sensor precision was < 1 mm and the accuracy between 1.3 mm and 1.8 mm when a distance correction was applied. Both motion patterns were tracked successfully with a root mean squared error (RMSE) of 1.4 and 1.1 mm respectively. Conclusion: Kinect v2 sensors are capable of tracking pre-programmed motion patterns with an accuracy <2 mm and appear robust to the radiotherapy treatment environment. A clinical trial using Kinect v2 sensor for monitoring voluntary breath hold has ethical approval and is open to recruitment. The authors are supported by a National Institute of Health Research (NIHR) Career Development Fellowship (CDF-2013-06-005). Microsoft Corporation donated three sensors. The views expressed in this publication are those of the author(s) and not necessarily those of the NHS, the National Institute for Health Research or the Department of Health.

60 APPLIED LIFE SCIENCES↗

Tomopy: A Python toolbox to perform X-Ray data proessing and image reconstruction.

Tomopy is a Python toolbox to perform x-ray data processing, image reconstruction and data exchange tasks at synchrotron facilities. The dependencies of the software are currently as follows: -Python related python standard library (http://docs.python.org/2/library/) numpy (http://www.numpy.org/) scipy (http://scipy.org/) matplotlib (http://matplotlip.org/) sphinx (http://sphinx-doc.org) pil (http://www.pythonware.com/products/pil/) pyhdf (http://pysclint.sourceforge.net/pyhdf/) h5py (http://www.h5py.org) pywt (http://www.pybytes.com/pywavelets/) file.py (https://pyspec.svn.sourceforge.net/svnroot/pyspec/trunk/pyspec/ccd/files.py) -C/C++ related: gridec (anonymous?? C-code written back in 1997 that uses standard C library) fftw (http://www.fftw.org/) tomoRecon (multi-threaded C++ verion of gridrec. Author: Mark Rivers from APS. http://cars9.uchicago.edu/software/epics/tomoRecon.html) epics (http://www.aps.anl.gov/epics/)

Source record↗

Kinetic Monte Carlo for semiconductor surface science v.1

SAND2020-14229 O This software builds on an open source Kinetic Monte Carlo library to evaluate the incorporation rate of semiconductor dopant atoms in an Atomic Precision Advanced Manufacturing (APAM) process. 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

Campbell, Quinn↗

Vendor 0

Software uses a Format-preserving Feistel based encryption library to encrypt and decrypt text fields in structured files such currently JSON, TSV.

Wellman, LawrenceR.↗

Machine learning tools for epigenetics

The software provides machine learning analysis and visualization to detect patterns in epigenetic data, including conventional machine learning and statistical methods, and open-source packages like pyBigWig (https://github.com/deeptools/pyBigWig) for data processing. The software is written in python, it uses some python libraries.

Kim, Anastasiia↗

Advanced Monitoring and Control in the ANL METL Facility Using an Engineering Digital Twin

The potential benefits of using an engineering digital twin to achieve greater autonomy for monitoring and control functions in advanced reactors was investigated for the Mechanisms Engineering Test Loop (METL) liquid sodium facility at Argonne National Laboratory. The METL sodium purification system served as a representative system as it requires significant human in-the-loop interaction to accomplish its design function. The objective was to demonstrate how real-time operation could be automated while preserving oversight of the operator for ensuring that the system design functions are met. A digital twin model of the purification system was developed for both the cold trap purification loop and plugging meter diagnostic loop using information from the METL piping and instrumentation diagram (P&ID). Automated monitoring and diagnosis of component degradation in the METL facility was demonstrated in tests using the PRO-AID health monitoring software with the digital twin model incorporated in the library of components. Component failures were introduced and were successfully diagnosed in real time. These tests serve to demonstrate an advanced monitoring capability able to differentiate sensor degradation from component degradation, to generate a rank ordering of probabilities of different failure mechanisms that serves to circumvent the false alarm problem with current anomaly detection methods, and how facility monitoring can be transformed from anomaly detection to identification of a specific fault. Automated control of the purification system was demonstrated through simulations that exercised a model predictive controller designed using the digital twin model. Results of these simulations compared favorably with experimental data showing very good reference tracking response with negligible overshoot. In conclusion, these pilot tests and simulations successfully demonstrated the use of a digital twin for improved automation of monitoring and control. It was shown how the digital twin enables switching between control modes from cold trap operation where impurities are removed to plugging meter operation where impurity concentrations are measured.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Tomopy: A Python toolbox to perform X-Ray data proessing and image reconstruction.

Tomopy is a Python toolbox to perform x-ray data processing, image reconstruction and data exchange tasks at synchrotron facilities. The dependencies of the software are currently as follows: -Python related python standard library (http://docs.python.org/2/library/) numpy (http://www.numpy.org/) scipy (http://scipy.org/) matplotlib (http://matplotlip.org/) sphinx (http://sphinx-doc.org) pil (http://www.pythonware.com/products/pil/) pyhdf (http://pysclint.sourceforge.net/pyhdf/) h5py (http://www.h5py.org) pywt (http://www.pybytes.com/pywavelets/) file.py (https://pyspec.svn.sourceforge.net/svnroot/pyspec/trunk/pyspec/ccd/files.py) -C/C++ related: gridec (anonymous?? C-code written back in 1997 that uses standard C library) fftw (http://www.fftw.org/) tomoRecon (multi-threaded C++ verion of gridrec. Author: Mark Rivers from APS. http://cars9.uchicago.edu/software/epics/tomoRecon.html) epics (http://www.aps.anl.gov/epics/)

Source record↗

VERA Infrastructure

The Virtual Environment for Reactor Applications (VERA) Infrastructure provides the infrastructure to build, configure, test, install, and package for release the VERAS suite of codes that is being developed by the Consortium for the Advanced Simulation of Light-water reactors (CASL). It includes the list of codes that can be built within VERA, the location on the configuration-controlled CASL development computer, the version number used in any particular software installation, the location of the third-party libraries used for testing VERA on a suite of the CASL testing and development computers, and the scripts to configure, build, test, install, and package for release a particular version of VERA. The VERA Infrastructure contains a list of scripts, configuration options, and utilities that are specific to CASL, but contain no physics or numeric, nuclear technology, or encryption technology.

Baird, Mark↗

Towards a Software Development Framework for Interconnected Science Ecosystems

The innovative science of the future must be multi-domain and interconnected to usher in the next generation of “self-driving” laboratories enabling consequential discoveries and transformative inventions. Such a disparate and interconnected ecosystem of scientific instruments will need to evolve using a system-of-systems (SoS) approach. The key to enabling application integration with such an SoS will be the use of Software Development Kits (SDKs). Currently, SDKs facilitate scientific research breakthroughs via algorithmic automation, databases and storage, optimization and structure, pervasive environmental monitoring, among others. However, existing SDKs lack instrument-interoperability and reusability capabilities, do not effectively work in an open federated architectural environment, and are largely isolated within silos of the respective scientific disciplines. Inspired by the scalable SoS framework, this work proposes the development of INTERSECT-SDK to provide a coherent environment for multi-domain scientific applications to benefit from the open federated architecture in an interconnected ecosystem of instruments. This approach will decompose functionality into loosely coupled software services for interoperability among several solutions that do not scale beyond a single domain and/or application. Furthermore, the proposed environment will allow operational and managerial inter-dependence while providing opportunities for the researchers to reuse software components from other domains and build universal solution libraries. We demonstrate this research for microscopy use-case, where we show how INTERSECT-SDK is developing the tools necessary to enable advanced scanning methods and accelerate scientific discovery.

Malviya, Addi Thakur↗

Annotation of DOM metabolomes with an ultrahigh resolution mass spectrometry molecular formula library

Current approaches to analyzing metabolomic data often rely on matching MS/MS fragmentation data to sparse libraries or databases. This approach results in limited identification of features, often with less than 10% of the dataset being annotated. A complementary approach is to assign molecular formula to features based on accurate mass measurements, but the platforms commonly used for metabolomics do not have the needed accuracy or resolving power to do this robustly, particularly for larger molecules. Using our newly modified analysis tool, CoreMS, we generated a library of molecular formula from pooled samples analyzed with LC-21T FT-ICR MS. This library successfully annotated approximately 53.2% of features identified from the exometabolome of marine diatom Phaeodactylum tricornutum – a nearly ten-fold increase over the 5.9% annotation rate achieved using a conventional MS/MS library matching approach. Using this FT-ICR MS library approach, we were able to differentiate differences in the exometabolome of P. tricornutum in iron replete and iron limited conditions, with 668 metabolites being differentially expressed (p < 0.05, 2 x intensity difference) under these conditions. The traditional MS/MS fragmentation-based annotation approach only annotated 61 of these metabolites, while our novel pipeline annotated 450 metabolites and revealed 12 metabolites that were significantly more abundant under low iron conditions. Our results demonstrate the utility of ultrahigh resolution mass spectrometry for generating more comprehensive and confident molecular annotations.

21T-FTICR-MS, CoreMS↗

polymec

Polymec is a set of tools that can be used by a computational scientist/researcher to construct application software that solves nonlinear differential equations on unstructured grids (including point meshes) on parallel computers. It consists of a set of libraries written in C99 that can be linked into an application to give it access to parallel solvers and visualization capabilities. Interfaces to several DOE-funded open source libraries are provided as a convenience to re-searchers to aid the implementation of application software.

Johnson, Jeffery↗

QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic Structure

Here, we introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz construction, time evolution, and state-vector emulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms, including variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, and quantum Krylov methods. We highlight two features of QForte: (i) how the Python class structure of QForte enables the facile implementation of new algorithms, and (ii) how existing algorithms can be executed in just a few lines of code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

TH-A-19A-01: An Open Source Software for Proton Treatment Planning in Heterogeneous Medium

Purpose: Due to its success in Radiation Oncology during the last decade, interest in proton therapy is on the rise. Unfortunately, despite the global enthusiasm in the field, there is presently no free, multiplatform and customizable Treatment Planning System (TPS) providing proton dose distributions in heterogenous medium. This restricts substantially the progress of clinical research for groups without access to a commercial Proton TPS. The latest implementation of our pencil beam dose calculation algorithm for proton beams within the 3D Slicer open-source environment fulfills all the conditions described above. Methods: The core dose calculation algorithm is based on the Hong algorithm (1), which was upgraded with the Kanematsu theory describing the evolution of the lateral scattering of proton beamlets in heterogeneous medium. This algorithm deals with both mono-energetic beams and Spread Out Bragg Peak (SOBP). In order to be user-friendly, we provide a graphical user interface implemented with the Qt libraries, and visualization with the 3D Slicer medical image analysis software. Two different pencil beam algorithms were developed, and the clinical proton beam line at our facility was modeled. Results: The dose distributions provided by our algorithms were compared to dose distributions coming from both commercialized XiO TPS and literature (dose measurements, GEANT4 and MCNPx) and turned out to be in a good agreement, with maximum dose discrepancies of 5% in homogeneous phantoms and 10% in heterogeneous phantoms. The algorithm of SOBP creation from an optimized weigthing of mono-energetic beams results in flat SOBP. Conclusion: We hope that our efforts in implementing this new, open-source proton TPS will help the research groups to have a free access to a useful, reliable proton dose calculation software.(1) L. Hong et al., A pencil beam algorithm for proton dose calculations, Phys. Med. Biol. 41 (1996) 1305–1330. This project is paid for by NCI/MGH Federal share as a research grant.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

XACC: a system-level software infrastructure for heterogeneous quantum–classical computing

Quantum programming techniques and software have advanced significantly over the past five years, with a majority focusing on high-level language frameworks targeting remote REST library APIs. As quantum computing architectures advance and become more widely available, lower-level, system software infrastructures will be needed to enable tighter, co-processor programming and access models. In this work, we present XACC, a system-level software infrastructure for quantum–classical computing that promotes a service-oriented architecture to expose interfaces for core quantum programming, compilation, and execution tasks. Additionally, we detail XACC's interfaces, their interactions, and its implementation as a hardware-agnostic framework for both near-term and future quantum–classical architectures. We provide concrete examples demonstrating the utility of this framework with paradigmatic tasks. Our approach lays the foundation for the development of compilers, associated runtimes, and low-level system tools tightly integrating quantum and classical workflows.

97 MATHEMATICS AND COMPUTING↗

Signal Decomposition for Intrusion Detection in Reliability Assessment in Cyber Resilience (Summary Report)

The complexity of assuring cyber resilience for physical process interactions in connected systems such as energy grids increases dramatically as the coupling between processes becomes more direct and responsive. An example of this growing complexity is provided by Integrated Energy Systems (IES), in which various processes such as nuclear heat generation and commodity production are being directly coupled for increased responsiveness to highly variable signals such as market pricing or electricity demand. As such, the potential attack surface of the coupled processes is larger than the two processes independently. Securing these complex systems requires two-fold monitoring: cybersecure monitoring for potential malicious incursion, and physics monitoring for system tampering. Physics monitoring includes analyzing the behavior of the signals within the system for anomalous behavior. This analysis has been shown to be insufficient if approached by only data-driven machine learning and artificial intelligence (MLAI) techniques or only low-level model comparison. Previous efforts at Purdue University suggested combining high-fidelity models with MLAI algorithms as a basis for a software tool for detecting anomalies in physical processes. This work built on that suggestion, developing an advanced library for signal decomposition and analysis using both MLAI and high-fidelity physics algorithms for greatly improved anomaly detection, especially false data injection. This software can be used as part of a secure imbedded intelligence (SEI) system designed under Consequence-driven Cyber-informed Engineering (CCE) for complex coupled systems. This library established a foundation for online and posteriori analysis of digital signals for the purpose of detecting potential malicious tampering in digital signals representing physical processes. Demonstrations carried out throughout the development highlight the effective use of characterization algorithms to detect signal perturbations, particularly triangle attack-style perturbations, in three wide-ranging applications: seismic monitoring, nuclear thermal hydraulics system simulation, and custom manufacturing.

97 MATHEMATICS AND COMPUTING↗

MPACT Safeguards Modeling: FY25 Update

Sandia National Laboratories develops and maintains several open-source software packages to support material accountancy analyses. This includes the Material Accountancy Performance Indicator Toolkit (MAPIT), the Fissile Facility Flow Modeler (F3M) and the Separation and Safeguards Performance Model Library (SSPM-L). MAPIT is responsible for performing statistical safeguards analyses on bulk and itemized data from nuclear fuel cycle facilities and can operate on real or synthetic data. MAPIT is the only open-source software for such analyses. F3M is a library of modules, built in MATLAB Simulink, that contain pre made blocks to represent different generic fuel cycle processes. These blocks can be used together in a modular fashion to represent and simulate nuclear fuel cycle processes with the goal of improving facility-level accountancy during the design phase. F3M is also an open-source library. Finally, the SSPM-L library is a series of completed models built from F3M. The library includes facility models such as a generic PUREX facility and a fuel fabrication facility. The SSPM-L library is not open source, but is available to collaborators with a relevant use case. These tools include modeling and simulation pipelines to simulate nuclear fuel cycle facilities and the underlying software needed to simulate measurement uncertainty and perform statistical analyses. Together, these tools can perform end-to-end nuclear material accountancy analyses. This report documents the various improvements made to these tools in FY25. Specifically, we added new statistical test, new statistical modeling capabilities, new fuel cycle facility models, and launched a new open-source model component library.

97 MATHEMATICS AND COMPUTING↗

SNL ATDM Data and Visualization: IOSS and FAODEL

The SNL ATDM Data and Visualization project is developing data management software to improve how applications store and exchange large datasets efficiently on Exascale platforms. The data portion of this project is composed of two related efforts: (1) production work focused on improving Sandia's IOSS library for mesh datasets and (2) research work focused on developing new communication software named FAODEL that enables applications in a workflow to exchange data more efficiently.

97 MATHEMATICS AND COMPUTING↗

SAM User's Guide

The System Analysis Module (SAM) is a modern system analysis tool being developed at Argonne National Laboratory for advanced non-LWR safety analysis. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for Sodium-cooled Fast Reactors (SFR), Lead-cooled Fast Reactors (LFR), and Molten Salt Reactors (MSR) or Fluoride-cooled High-temperature Reactors (FHR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage the modern advanced software environments and numerical methods. This document provides a user’s guide, which will help users understand the input description and core capabilities of the SAM code. A brief overview of the code is presented, as well as how to obtain and run it. The input syntax for various parts of the code is provided. Additionally, a number of example problems, starting with simple unit component problems to problems with increasing complexity, are provided. Because the code is still under active development, this SAM User’s Guide will evolve with periodic updates.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗