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At least 649 records · Page 36

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Abstract]

Historically, the free gas approximation has been used to treat the thermal scattering of neutrons with energies below a few electron-volts (eV) in unevaluated materials. However, this method inadequately reproduces neutron scattering at these energies. Until recently, only a limited number of materials had available thermal scattering law (TSL) files/libraries in the ENDF nuclear data libraries in this energy range. With advancements in atomistic modeling techniques, such as molecular dynamics, ab-initio molecular dynamics, and density functional theory, TSL libraries have become available for many more materials. This is particularly relevant due to the rising interest in several advanced reactor systems that require novel moderator and reflector materials. While quasi-integral and integral benchmarks have been designed to validate historically important moderator materials (such as light water and polyethylene), there is currently a lack of standard validation methods for TSLs, especially when multiple conflicting TSLs exist. To address this issue, the Oak Ridge National Lab Nuclear Data group has been working on utilizing inelastic neutron scattering (INS) measurements combined with transmission (i.e., total cross section) measurements to evaluate and validate TSLs for different materials. We plan to demonstrate how this method has worked on materials such as polyethylene, lucite, and polystyrene. In addition, we will compare the newly created libraries to ENDF libraries for these materials and explain why integral benchmarks should not be used for validation when multiple TSLs exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

dCache: The Storage System of Choice for Data-Intensive Applications

The ever-increasing volumes of data produced by modern scientific facilities like EuXFEL and LHC put significant stress on data management infrastructure operated by laboratories and research centers. The challenges to be addressed span the entire data life cycle, from ingest and efficient data analysis to long-term preservation, typically involving large tape libraries. dCache, a storage system developed in collaboration between the Deutsches Elektronen-Synchrotron (DESY), Fermi National Accelerator Laboratory, and Nordic e-Infrastructure Collaboration (NeIC), is designed to manage a large number of disk servers and to facilitate transparent data migration to and from archival storage. Its multifaceted approach offers a unified method to support a variety of scientific use cases with the same storage infrastructure, including high-throughput data ingest, data sharing over wide area networks, efficient access from HPC clusters, and long-term data preservation on tertiary storage. Initially developed for high energy physics (HEP) experiments, dCache is now used by various scientific communities, including astrophysics, biomedical research, and life sciences, each having specific requirements. This paper presents architecture, deployment strategies, performance and scalability enhancements, and recent advancements in dCache addressing the needs of scientific communities. Finally, we touch on the development and release process, ensuring the software’s high quality.

DCache↗

An Open-Source Parallel EMT Simulation Framework

As the integration level of inverter-based resources (IBRs) increases, ensuring the reliable operation of the bulk power systems requires the use of electromagnetic transient (EMT) simulation tools to identify and mitigate system-wide stability risks. Conducting EMT studies for large-scale, IBR-rich grids, however, is challenging due to the inherent computational bottleneck caused by the underlying high-fidelity models and required small time steps. This paper introduces ParaEMT: an open-source, generic EMT simulation framework designed to accelerate simulations by leveraging advanced parallel computational technologies, such as high-performance computers. This paper presents a comprehensive exposition of ParaEMT, covering its modeling library, simulation strategy, framework structure, operational procedures, and auxiliary features, alongside its extensible parallel computational architecture. Notably, ParaEMT is a publicly accessible and modularized framework written in Python, thereby facilitating future development and the integration of new models and algorithms. The accuracy and efficiency of ParaEMT are demonstrated by rigorous validations via multiple case studies.

electromagnetic transient simulation↗

Customized open source renewable energy models validated through PHIL lab experiments

Energy models for power systems require ongoing updates to reflect advancements in equipment technology and the increasing complexity of power electronic devices. This study utilizes a Power Hardware-in-the-Loop (PHIL) experimental setup to validate custom photovoltaic (PV) inverter models, aiming to enhance and expedite the development of advanced renewable energy models. The research compares the performance of a physical inverter with generic Renewable Energy Source (RES) models recommended by the Western Electricity Coordinating Council (WECC). As inverter-based renewable energy sources become more prevalent in modern electrical grids, it is crucial that dynamic models accurately represent their real-world behavior. Accurate models improve our understanding of these energy resources and their interactions with the grid. The proposed model enhancements are designed to better reflect real inverter performance, based on insights from PHIL experiments. These models are developed using the open source Modelica language and the OpenIPSL Modelica Library, allowing integration across various simulation tools without re-implementation. The paper concludes with a thorough assessment, comparing the enhanced models with PHIL experiments on a real PV inverter in a controlled laboratory setting. As a result, the study provides the enhanced WECC RES models and validation data as open source resources, facilitating further research and development.

Modelica↗

Balance of Plant Modeling and Real-Time Hardware-in-the-Loop Integration with the Microreactor Automated Control System

The advent of novel microreactor technology has driven a focused effort to explore safety and efficiency improvements that can be achieved through the use of automated system control. Development of control strategies, especially for initial demonstration, requires an adequate surrogate environment to safely research failure modes and control integration with realistic hardware delay. However, efficiency gains from control strategies are improved when the scope of controller action is expanded to include system-level dynamics such as downstream heat extraction and mass flow. For this reason, a balance-of-plant (BOP) model of a representative microreactor system has been developed using the TRANsient Simulation Framework of Reconfigurable Models library in Modelica. This model captures a reactor and primary NaK coolant loop that represent corresponding system components of the Microreactor Applications Research Validation and EvaLuation (MARVEL) design as well as a secondary coolant loop and heat extraction representative of the Microreactor Agile Non-Nuclear Experimental Test Bed (MAGNET). This model configuration allows for hardware-in-the-loop (HIL) integration with microreactor automated control system (MACS) hardware in real time through a Python-based gRPC client. Real-time simulation of model performance with emulated hardware and communication delay suggests that under independent proportional-integral-derivative control of BOP model drum dynamics and downstream heat extraction, stable power load following is achievable. A slight delay in load following, filtering of high-frequency dynamics, and localized temperature fluctation suggest room for improvement through the development of higher-level control strategies. The simulated coupling of the MAGNET facility lays the groundwork for future digital twin analysis with a coupled MACS-MAGNET HIL demonstration.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗

Highly Extensible X-ray Diffraction Toolkit

This code has been previous released as open source under LLNL-CODE-529294. The HEXRD program comprises a library of X-ray diffraction analysis tools and a stand-alone GUI application. While there are many software packages that provide similar capabilities, HEXRD was designed to provide an extremely flexible and extensible basis for describing a broad array of X-ray diffraction instruments; this includes both mono- and poly-chromatic modalities as well as poly- and single-crystal samples. The high-level objects include Material: an abstraction for defining crystalline materials, including unit cell parameters and anisotropic elastic moduli Imageseries: an interface for series of diffraction images containing one or more frames, including provisions for metadata. Instrument: an abstraction of an X-ray diffraction instrument including support for the definition of multiple detector elements as well as powder, Laue, and mono-chromatic single/multi-grain diffraction analysis modalities (including attendant calibration routines). The hexrdgui package is a standalone PySide2/Qt5 GUI built on top of hexrd. The 0.8.1 release includes various bug fixes as well as some new functionality in the GUI, including: o Enhancements to the import tools for LLNL diffraction instruemtns (PXRDIP and TARDIS) o The ability to save 1-d LeBail fits of integrated diffraction spectra.

Barton, NathanR.↗

Optimization of Asynchronous Communication Operations through Eager Notifications

UPC++ is a C++ library implementing the Asynchronous Partitioned Global Address Space (APGAS) model. We propose an enhancement to the completion mechanisms of UPC++ used to synchronize communication operations that is designed to reduce overhead for on-node operations. Our enhancement permits eager delivery of completion notification in cases where the data transfer semantics of an operation happen to complete synchronously, for example due to the use of shared-memory bypass. This semantic relaxation allows removing significant overhead from the critical path of the implementation in such cases. We evaluate our results on three different representative systems using a combination of microbenchmarks and five variations of the the HPCChallenge RandomAccess benchmark implemented in UPC++ and run on a single node to accentuate the impact of locality. We find that in RMA versions of the benchmark written in a straightforward manner (without manually optimizing for locality), the new eager notification mode can provide up to a 25% speedup when synchronizing with promises and up to a 13.5x speedup when synchronizing with conjoined futures. We also evaluate our results using a graph matching application written with UPC++ RMA communication, where we measure overall speedups of as much as 11% in single-node runs of the unmodified application code, due to our transparent enhancements.

Kamil, Amir↗

Printed wiring board system programmer's manual

The printed wiring board system provides automated techniques for the design of printed circuit boards and hybrid circuit boards. The system consists of four programs: (1) the preprocessor program combines user supplied data and pre-defined library data to produce the detailed circuit description data; (2) the placement program assigns circuit components to specific areas of the board in a manner that optimizes the total interconnection length of the circuit; (3) the organizer program assigns pin interconnections to specific board levels and determines the optimal order in which the router program should attempt to layout the paths connecting the pins; and (4) the router program determines the wire paths which are to be used to connect each input pin pair on the circuit board. This document is intended to serve as a programmer's reference manual for the printed wiring board system. A detailed description of the internal logic and flow of the printed wiring board programs is included.

Brinkerhoff, C. D.↗

The Implementation of Satellite Attitude Control System Software Using Object Oriented Design

NASA established the Small Explorer (SNMX) program in 1988 to provide frequent opportunities for highly focused and relatively inexpensive space science missions. The SMEX program has produced five satellites, three of which have been successfully launched. The remaining two spacecraft are scheduled for launch within the coming year. NASA has recently developed a prototype for the next generation Small Explorer spacecraft (SMEX-Lite). This paper describes the object-oriented design (OOD) of the SMEX-Lite Attitude Control System (ACS) software. The SMEX-Lite ACS is three-axis controlled and is capable of performing sub-arc-minute pointing. This paper first describes high level requirements governing the SMEX-Lite ACS software architecture. Next, the context in which the software resides is explained. The paper describes the principles of encapsulation, inheritance, and polymorphism with respect to the implementation of an ACS software system. This paper will also discuss the design of several ACS software components. Specifically, object-oriented designs are presented for sensor data processing, attitude determination, attitude control, and failure detection. Finally, this paper will address the establishment of the ACS Foundation Class (AFC) Library. The AFC is a large software repository, requiring a minimal amount of code modifications to produce ACS software for future projects.

Reid, W. Mark↗

Sequence and structural implications of a bovine corneal keratan sulfate proteoglycan core protein. Protein 37B represents bovine lumican and proteins 37A and 25 are unique

Amino acid sequence from tryptic peptides of three different bovine corneal keratan sulfate proteoglycan (KSPG) core proteins (designated 37A, 37B, and 25) showed similarities to the sequence of a chicken KSPG core protein lumican. Bovine lumican cDNA was isolated from a bovine corneal expression library by screening with chicken lumican cDNA. The bovine cDNA codes for a 342-amino acid protein, M(r) 38,712, containing amino acid sequences identified in the 37B KSPG core protein. The bovine lumican is 68% identical to chicken lumican, with an 83% identity excluding the N-terminal 40 amino acids. Location of 6 cysteine and 4 consensus N-glycosylation sites in the bovine sequence were identical to those in chicken lumican. Bovine lumican had about 50% identity to bovine fibromodulin and 20% identity to bovine decorin and biglycan. About two-thirds of the lumican protein consists of a series of 10 amino acid leucine-rich repeats that occur in regions of calculated high beta-hydrophobic moment, suggesting that the leucine-rich repeats contribute to beta-sheet formation in these proteins. Sequences obtained from 37A and 25 core proteins were absent in bovine lumican, thus predicting a unique primary structure and separate mRNA for each of the three bovine KSPG core proteins.

NASA Discipline Cell Biology↗

Computing Flows Using Chimera and Unstructured Grids

DRAGONFLOW is a computer program that solves the Navier-Stokes equations of flows in complexly shaped three-dimensional regions discretized by use of a direct replacement of arbitrary grid overlapping by nonstructured (DRAGON) grid. A DRAGON grid (see figure) is a combination of a chimera grid (a composite of structured subgrids) and a collection of unstructured subgrids. DRAGONFLOW incorporates modified versions of two prior Navier-Stokes-equation-solving programs: OVERFLOW, which is designed to solve on chimera grids; and USM3D, which is used to solve on unstructured grids. A master module controls the invocation of individual modules in the libraries. At each time step of a simulated flow, DRAGONFLOW is invoked on the chimera portion of the DRAGON grid in alternation with USM3D, which is invoked on the unstructured subgrids of the DRAGON grid. The USM3D and OVERFLOW modules then immediately exchange their solutions and other data. As a result, USM3D and OVERFLOW are coupled seamlessly.

Liou, Meng-Sing↗

An Open-Source Parallel EMT Simulation Framework: Preprint

As the integration level of inverter-based resources (IBR) increases, ensuring the reliable operation of the bulk power systems requires the use of electromagnetic transient (EMT) simulation tools to identify and mitigate system-wide stability risks. Conducting EMT studies for large-scale, IBR-rich grids, however, is challenging due to the inherent computational bottleneck caused by the underlying high-fidelity models and required small time steps. This paper introduces ParaEMT: an open-source, generic EMT simulation framework designed to accelerate simulations by leveraging advanced parallel computational technologies, such as high-performance computers. This paper presents a comprehensive exposition of ParaEMT, covering its modeling library, simulation strategy, framework structure, operational procedures, and auxiliary features, alongside its extensible parallel computational architecture. Notably, ParaEMT is a publicly accessible and modularized framework written in Python, thereby facilitating future development and the integration of new models and algorithms. The accuracy and efficiency of ParaEMT are demonstrated by rigorous validations via multiple case studies.

electromagnetic transient simulation↗

Interfacing with Legacy using Remote Method Invocation

The assignment described was enough to make a neophyte Java developer bolt for the door: provide a remote method for use by an applet which invokes a native method that wraps a function in an existing legacy library. The purpose of the remote method is to return an instance of a class object whose contents reflect the data structure returned by the legacy function. While embroiled in implementation, I would have spent the time wading through their JNI use group archive as well, but I couldn't seem to locate one. Subsequently, I made the decision to try to document my findings in order to assist others. Before we start on the class design, let's look at what the existing legacy code does. The C function to be called, Get-Legacy-Data, consists of two steps: an ASII file is read from the local disk and its contents are parsed into a Legacy_Type structure whose address is passed as an argument by the caller. The legacy code was compiled into a shared object library, legacy. so, using the IRIX 6.2 compiler and then loaded onto the Web server, a Silicon Graphics Indy station loaded with the IRIX 6.4 operating system. As far as the class design is concerned, the first thing required is a class to act as a template for the data structure returned by the legacy function. This class, JLegacy, declares a series of public instance variables which correspond to the members of Legacy_Type and provides a parameterless constructor. This constructor is never called, not even by the native method which allocates the object for return to the remote method. Next, the remote interface declaration for the remote object must be defined. In order for JLegacyRO to implement getJLegacy, JLegacyRO must interface with the existing legacy code through a native method, getn. getn is declared in the JLegacyRO class but implemented in C, just like the legacy code. getn returns a JLegacy instance and is declared static since its implementation is the same for all instances of the JLegacyRO class.

Howard, Scott M.↗

Pickaxe: a Python library for the prediction of novel metabolic reactions

Abstract Background Biochemical reaction prediction tools leverage enzymatic promiscuity rules to generate reaction networks containing novel compounds and reactions. The resulting reaction networks can be used for multiple applications such as designing novel biosynthetic pathways and annotating untargeted metabolomics data. It is vital for these tools to provide a robust, user-friendly method to generate networks for a given application. However, existing tools lack the flexibility to easily generate networks that are tailor-fit for a user’s application due to lack of exhaustive reaction rules, restriction to pre-computed networks, and difficulty in using the software due to lack of documentation. Results Here we present Pickaxe, an open-source, flexible software that provides a user-friendly method to generate novel reaction networks. This software iteratively applies reaction rules to a set of metabolites to generate novel reactions. Users can select rules from the prepackaged JN1224min ruleset, derived from MetaCyc, or define their own custom rules. Additionally, filters are provided which allow for the pruning of a network on-the-fly based on compound and reaction properties. The filters include chemical similarity to target molecules, metabolomics, thermodynamics, and reaction feasibility filters. Example applications are given to highlight the capabilities of Pickaxe: the expansion of common biological databases with novel reactions, the generation of industrially useful chemicals from a yeast metabolome database, and the annotation of untargeted metabolomics peaks from an E. coli dataset. Conclusion Pickaxe predicts novel metabolic reactions and compounds, which can be used for a variety of applications. This software is open-source and available as part of the MINE Database python package ( https://pypi.org/project/minedatabase/ ) or on GitHub ( https://github.com/tyo-nu/MINE-Database ). Documentation and examples can be found on Read the Docs ( https://mine-database.readthedocs.io/en/latest/ ). Through its documentation, pre-packaged features, and customizable nature, Pickaxe allows users to generate novel reaction networks tailored to their application.

59 BASIC BIOLOGICAL SCIENCES↗

Modeling the cooldown of cryocooler conduction-cooled devices

Cryocooler conduction cooled devices can experience significant cooldown time due to lower available cooling capacity compares to convection cooled devices. Therefore, the cooldown time is an important design parameter for conduction cooled devices. This article introduces a framework developed in Python for calculating the cooldown profiles and cooldown time of cryocooler conduction-cooled devices such as superconducting magnets and accelerator cavities. The cooldown time estimation problem is essentially a system of ordinary first-order differential equations comprising the material properties (temperature dependent thermal conductivity and specific heat capacity) of the components intertwined with the prevailing heat transfer channels (conduction, radiation, and heat flow across pressed contacts) and the cryocooler capacity. The formulation of this ODE system is first presented. This ODE system is then solved using the in-built Python library odeint. A case study is presented comprising a small cryocooler conduction-cooled copper stabilized niobium-titanium magnet. The case study is supplemented with the Python script enabling the reader to simply tweak the device design parameters and optimize the design from the point of view of slow/fast cooldown.

43 PARTICLE ACCELERATORS↗

torch-einshard v1.0

torch-einshard is a Python library for describing local and distributed PyTorch tensor computations with compact, einsum-like notation. Its expressions name logical axes, specify how they are sharded across a PyTorch DeviceMesh, and represent partial reductions. The library automatically performs contractions, permutations, reshaping, splitting, gathering, reduction, reduce-scatter, and repartitioning while preserving autograd. Additional features include sharding-aware FFTs, tensor rolls, halo exchange, sliding windows, 1D–3D convolutions, uneven-shard handling, parameter initialization and gradient management, and cost-based execution planning. It is designed for scientific machine learning and large-model workloads, including tensor-, sequence-, and spatial-parallel MLPs, attention, convolutions, and spectral operations. Compared with manually combining torch.einsum and distributed collectives, torch-einshard expresses both the mathematical operation and data placement in one readable formula. This reduces boilerplate and synchronization errors, keeps forward and backward communication consistent, and allows the library to select optimized collective strategies without changing model code.

Morozov, Dmitriy [Lawrence Berkeley National Labor↗

A Cost Effective System Design Approach for Critical Space Systems

NASA-JSC required an avionics platform capable of serving a wide range of applications in a cost-effective manner. In part, making the avionics platform cost effective means adhering to open standards and supporting the integration of COTS products with custom products. Inherently, operation in space requires low power, mass, and volume while retaining high performance, reconfigurability, scalability, and upgradability. The Universal Mini-Controller project is based on a modified PC/104-Plus architecture while maintaining full compatibility with standard COTS PC/104 products. The architecture consists of a library of building block modules, which can be mixed and matched to meet a specific application. A set of NASA developed core building blocks, processor card, analog input/output card, and a Mil-Std-1553 card, have been constructed to meet critical functions and unique interfaces. The design for the processor card is based on the PowerPC architecture. This architecture provides an excellent balance between power consumption and performance, and has an upgrade path to the forthcoming radiation hardened PowerPC processor. The processor card, which makes extensive use of surface mount technology, has a 166 MHz PowerPC 603e processor, 32 Mbytes of error detected and corrected RAM, 8 Mbytes of Flash, and I Mbytes of EPROM, on a single PC/104-Plus card. Similar densities have been achieved with the quad channel Mil-Std-1553 card and the analog input/output cards. The power management built into the processor and its peripheral chip allows the power and performance of the system to be adjusted to meet the requirements of the application, allowing another dimension to the flexibility of the Universal Mini-Controller. Unique mechanical packaging allows the Universal Mini-Controller to accommodate standard COTS and custom oversized PC/104-Plus cards. This mechanical packaging also provides thermal management via conductive cooling of COTS boards, which are typically designed for convection cooling methods.

Abbott, Larry Wayne↗

Intrinsic Kinetics of Polyethylene Terephthalate Pyrolysis via Micropyrolysis and Multivariate Chromatographic Analysis

This study provides an in-depth investigation of the primary decomposition of polyethylene terephthalate (PET) via pyrolysis, employing an experimental-analytic workflow that integrates design of experiments (DoE), micropyrolysis coupled with comprehensive two-dimensional gas chromatography (GC×GC), and multivariate data analysis to verify intrinsic kinetic conditions and elucidate evolving product distributions for mapping key reaction pathways. Peaks that could not be identified using commercial spectral libraries were assigned using Mass Frontier simulations, enabling the identification of divinyl terephthalate, ethyl vinyl terephthalate, and 2-(benzoyloxy)ethyl vinyl terephthalate. A polar×polar (non-orthogonal) column set tailored for the detection of carboxylic acids enhanced the quantification of benzoic acid, 4-vinylbenzoic acid, 4-ethylbenzoic acid, and methylbenzoic acid by up to 6-fold relative to an orthogonal column combination (non-polar×mid-polar). Moreover, pyrolysis variables were systematically evaluated using a Box- Behnken design (BBD), encompassing pyrolysis temperature (500−600 °C), sample weight (50−150 μg), and carrier gas flow rate (100−300 mL min −1 ). Among these, pyrolysis temperature was the only statistically significant factor influencing product yields, ranging from 58.78 to 84.26 wt %. In contrast, neither the sample weight nor the carrier gas flow rate had a significant effect on product yields within the evaluated experimental space. At 600 °C, the major pyrolysis products were benzoic acid (up to 20.20 ± 1.46 wt %) and CO 2 (up to 21.28 ± 1.46 wt %), which can be produced through decarboxylation reactions. These findings underscore the critical importance of selecting appropriate analytical columns for the accurate quantification of heteroatomcontaining products such as carboxylic acids, which may otherwise be underestimated or undetected due to their reactivity with the stationary phase of non-polar and mid-polar columns, as well as other GC components. They also highlight the importance of selecting pyrolysis conditions for investigating the primary decomposition of PET under an isothermal kinetically limited regime.

aromatic compounds↗