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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 1,441 records · Page 80

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NASA NTRS1989

Parallel processors and nonlinear structural dynamics algorithms and software

A nonlinear structural dynamics finite element program was developed to run on a shared memory multiprocessor with pipeline processors. The program, WHAMS, was used as a framework for this work. The program employs explicit time integration and has the capability to handle both the nonlinear material behavior and large displacement response of 3-D structures. The elasto-plastic material model uses an isotropic strain hardening law which is input as a piecewise linear function. Geometric nonlinearities are handled by a corotational formulation in which a coordinate system is embedded at the integration point of each element. Currently, the program has an element library consisting of a beam element based on Euler-Bernoulli theory and trianglar and quadrilateral plate element based on Mindlin theory.

Belytschko, Ted↗

DOE OSTI2018

Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder

Lignin is an abundant aromatic heteropolymer found in secondary plant cell walls and is a potential feedstock for conversion into bioderived fuels and chemicals. Lignin chemical diversity complicates traditional structural studies, and so, relatively little experimental evidence exists for how lignin structure exists in aqueous solution or how lignin polymers respond to changes in their chemical environment. Molecular modeling can address these concerns; however, prior computational structural lignin models typically did not capture lignin heterogeneity, as only a few polymers were considered. LigninBuilder creates a framework for building structural libraries for lignin from existing topological libraries, permitting significantly greater diversity of lignin structures to be sampled at atomic detail. As a demonstration of its capabilities, LigninBuilder was applied to three libraries of lignin from hardwood, softwood, and grass, and the resulting polymer structures were simulated in an aqueous environment. The lignins adopted compact globular structures, as would be expected for polymers in poor solvents. The differences between the libraries were largest when quantifying the packing of nonadjacent aromatic residues, with greater branching within the polymer resulting in poorer aromatic packing. Individual lignin polymers were also found to undergo rapid conformational changes, with the dwell time within a state growing as the square of the molecular weight. This first application of LigninBuilder demonstrates the potential for atomic-level insight into lignin interactions. LigninBuilder is distributed as a plugin to the visualization software VMD, lowering the barrier for modeling lignin structure in diverse environments.

09 BIOMASS FUELS↗

DOE OSTI2023

MBX: A many-body energy and force calculator for data-driven many-body simulations

Many-Body eXpansion (MBX) is a C++ library that implements many-body potential energy functions (PEFs) within the “many-body energy” (MB-nrg) formalism. MB-nrg PEFs integrate an underlying polarizable model with explicit machine-learned representations of many-body interactions to achieve chemical accuracy from the gas to the condensed phases. MBX can be employed either as a stand-alone package or as an energy/force engine that can be integrated with generic software for molecular dynamics and Monte Carlo simulations. MBX is parallelized internally using Open Multi-Processing and can utilize Message Passing Interface when available in interfaced molecular simulation software. In this study, MBX enables classical and quantum molecular simulations with MB-nrg PEFs, as well as hybrid simulations that combine conventional force fields and MB-nrg PEFs, for diverse systems ranging from small gas-phase clusters to aqueous solutions and molecular fluids to biomolecular systems and metal-organic frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

TorchBraid: High-Performance Layer-Parallel Training of Deep Neural Networks with MPI and GPU Acceleration

TorchBraid is a high-performance implementation of layer-parallel training for deep neural networks (DNNs) supporting MPI-based parallelism and GPU acceleration. Layer-parallel training has been developed to overcome the serialization inherent in forward and backward propagation of DNNs that limits utilization of computational resources in the strong scaling limit. To achieve this, TorchBraid integrates the PyTorch neural network framework with the state-of-the-art XBraid time-parallel library. Furthermore, this article presents the use and performance of TorchBraid, in addition to solutions for overcoming the algorithmic challenges inherent in combining automatic differentiation with layer-parallel. Results are presented with and without GPU acceleration for the Tiny ImageNet and MNIST image classification data sets, as well as recurrent neural networks. Overall, TorchBraid enables fast training of DNNs, both in a strong and weak scaling context. In addition to the TorchBraid software, several new advances in applying layer-parallel algorithms are detailed. Integration of layer-parallel with data-parallel algorithms is presented for the first time, showing the computational advantages of the combination. Standard deep learning techniques, like batch-normalization, are developed for layer-parallel training. Finally, a new approach combining layer-parallel with spatial coarsening in order to accelerate training for 3D image classification shows roughly a 10× speedup over serial execution.

Layer-parallel↗

DOE OSTI2014

Scaling Irregular Applications through Data Aggregation and Software Multithreading

Bioinformatics, data analytics, semantic databases, knowledge discovery are emerging high performance application areas that exploit dynamic, linked data structures such as graphs, unbalanced trees or unstructured grids. These data structures usually are very large, requiring significantly more memory than available on single shared memory systems. Additionally, these data structures are difficult to partition on distributed memory systems. They also present poor spatial and temporal locality, thus generating unpredictable memory and network accesses. The Partitioned Global Address Space (PGAS) programming model seems suitable for these applications, because it allows using a shared memory abstraction across distributed-memory clusters. However, current PGAS languages and libraries are built to target regular remote data accesses and block transfers. Furthermore, they usually rely on the Single Program Multiple Data (SPMD) parallel control model, which is not well suited to the fine grained, dynamic and unbalanced parallelism of irregular applications. In this paper we present {\bf GMT} (Global Memory and Threading library), a custom runtime library that enables efficient execution of irregular applications on commodity clusters. GMT integrates a PGAS data substrate with simple fork/join parallelism and provides automatic load balancing on a per node basis. It implements multi-level aggregation and lightweight multithreading to maximize memory and network bandwidth with fine-grained data accesses and tolerate long data access latencies. A key innovation in the GMT runtime is its thread specialization (workers, helpers and communication threads) that realize the overall functionality. We compare our approach with other PGAS models, such as UPC running using GASNet, and hand-optimized MPI code on a set of typical large-scale irregular applications, demonstrating speedups of an order of magnitude.

Aggregation↗

DOE OSTI2024

A Formalization of Core Why3 in Coq

Intermediate verification languages like Why3 and Boogie have made it much easier to build program verifiers, transforming the process into a logic compilation problem rather than a proof automation one. Why3 in particular implements a rich logic for program specification with polymorphism, algebraic data types, recursive functions and predicates, and inductive predicates; it translates this logic to over a dozen solvers and proof assistants. Accordingly, it serves as a backend for many tools, including Frama-C, EasyCrypt, and GNATProve for Ada SPARK. But how can we be sure that these tools are correct? The alternate foundational approach, taken by tools like VST and CakeML, provides strong guarantees by implementing the entire toolchain in a proof assistant, but these tools are harder to build and cannot directly take advantage of SMT solver automation. As a first step toward enabling automated tools with similar foundational guarantees, we give a formal semantics in Coq for the logic fragment of Why3. We show that our semantics are useful by giving a correct-by-construction natural deduction proof system for this logic, using this proof system to verify parts of Why3's standard library, and proving sound two of Why3's transformations used to convert terms and formulas into the simpler logics supported by the backend solvers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

The deal.II library, Version 9.6

Here, this paper provides an overview of the new features of the finite element library deal.II, version 9.6.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

SU-E-T-438: Commissioning of An In-Vivo Quality Assurance Method Using the Electronic Portal Imaging Device

Purpose: Patient specific pre-treatment quality assurance (QA) using arrays of detectors or film have been the standard approach to assure the correct treatment is delivered to the patient. This QA approach is expensive, labor intensive and does not guarantee or document that all remaining fractions were treated properly. The purpose of this abstract is to commission and evaluate the performance of a commercially available in-vivo QA software using the electronic portal imaging device (EPID) to record the daily treatments. Methods: The platform EPIgray V2.0.2 (Dosisoft), which machine model compares ratios of TMR with EPID signal to predict dose was commissioned for an Artiste (Siemens Oncology Care Systems) and a Truebeam (Varian medical systems) linear accelerator following the given instructions. The systems were then tested on three different phantoms (homogeneous stack of solid water, anthropomorphic head and pelvis) and on a library of patient cases. Simple and complex fields were delivered at different exposures and for different gantry angles. The effects of the table attenuation and the EPID sagging were evaluated. Gamma analysis of the measured dose was compared to the predicted dose for complex clinical IMRT cases. Results: Commissioning of the EPIgray system for two photon energies took 8 hours. The difference between the dose planned and the dose measured with EPIgray was better than 3% for all phantom scenarios tested. Preliminary results on patients demonstrate an accuracy of 5% is achievable in high dose regions for both 3DCRT and IMRT. Large discrepancies (>5%) were observed due to metallic structures or air cavities and in low dose areas. Flat panel sagging was visible and accounted for in the EPIgray model. Conclusion: The accuracy achieved by EPIgray is sufficient to document the safe delivery of complex IMRT treatments. Future work will evaluate EPIgray for VMAT and high dose rate deliveries. This work is supported by Dosisoft, Cachan, France.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Fully Implicit Conjugate Heat Transfer Analysis of the ARC-Class Vacuum Vessel

The coupled simulation of fusion reactor blankets including neutronics, thermal-hydraulics and thermo-mechanics is expected to speed up the design cycle of fusion reactor design concepts. In this work we demonstrate tight implicit coupling of conjugate heat transfer using the open-source Computational Fluid Dynamics software OpenFOAM for thermo-fluid mechanics and Diablo for thermo-solid mechanics. The heat transfer analysis is augmented by volumetric energy deposition from neutronic calculations using the Monte Carlo N-particle code on both solid and fluid parts of the vacuum vessel. An additional heat flux is imposed on the first wall estimated from the design power of the reactor. The tight coupling is realized through the open-source coupling library, preCICE, and tested on the vacuum vessel of the affordable, robust, compact reactor design by Commonwealth Fusion Systems. The features of the coupling and the influence of different coupling parameters such as coupling schemes, acceleration techniques and convergence criterion are discussed. The coupled simulation results are compared to a thermal-hydraulics simulation which includes only the fluid domains (the liquid immersion molten salt blanket and cooling channel) to demonstrate usefulness of a coupled simulation. Further analysis is performed to identify regions of hot spots for subsequent design improvement. This introduces the outline for integrating conjugate electromagnetics and fluid/solid mechanics (e.g., allow for deformation of the cooling channel walls) with our present approach for future analysis.

Sircar, Arpan↗

DOE OSTI2022

Real-Time Drilling Optimization System for Improved Overall Rate of Penetration and Reduced Cost Per Foot in Geothermal Drilling

The key to success in geothermal drilling is economic feasibility, and a major cost in the development of geothermal resources is the actual drilling of the wells. In this project, a real-time drilling optimization system for geothermal drilling was developed. The system couples three individual components while drilling. The first component is a drill stem vibration analysis model, the second is Mechanical Specific Energy (MSE) analyses, and the third is a detailed PDC Rate of Penetration (ROP) drill bit model for optimum RPM and WOB combinations. The benefit of the coupled system is that the range of WOB and RPM could be selected to avoid drill stem vibrations. Secondly, MSE is used as an efficiency measure and the detailed PDC drill bit model ensures the drill bit does not endure temperatures that exceed the temperature at which the PDC cutters experience accelerated wear. The new detailed PDC bit model is based on rock/bit interaction that physically tracks the PDC cutter wear flats as the bit drills ahead giving the capability to calculate the temperature being generated underneath the worn cutters to better advise on operational parameters to avoid accelerated cutter wear and failure and to ensure that operational parameters are applied so that overall ROP is maximized. By combining the drill stem vibrations and the detailed PDC bit cutter wear and “safe” non-accelerated cutter wear temperature and optimum ranges of operating parameters, it results in higher ROP and lower cost drilling. Single cutter PDC testing performed in different lithologies at Sandia was utilized to verify the PDC cutter forces and depth of cut for new and worn cutters. Based on single cutter PDC temperature modeling, verification using single cutter data from the testing done by National Oilwell Varco (NOV) was performed. Sandia’s Hard-Rock Drilling Facility (HRDF) was utilized to test different drill bit configurations with different cutter designs and wear status with different induced modes of vibration to obtain the critical bit RPM/WOB ranges resulting in ineffective drilling and low ROP. The collected test data were further used to verify and calibrate the full hole PDC ROP model that was developed based on single cutter interaction data. A full coupled drill stem vibration model was formulated and verified with geothermal field data from the Chocolate Mountain Aerial Gunnery Range (CMAGR). A graphical user interface (GUI) was developed using Tkinter library in the computer programming language Python, which integrates all the developed models in one system. The developed system consists mainly of the PDC ROP model, PDC bit wear model, PDC cutter temperature model, Mechanical Specific Energy (MSE) model, and drillstring vibration model integrated into one system. The developed system can be used for both, post well analysis and real-time optimization using different criteria such as ROP maximization or MSE minimization. The software uses Differential Evolution Algorithm (DEA) to find optimum values for operational parameters based on last foot drilled while avoiding the drillstring vibration and cutter temperature critical operating parameters.

15 GEOTHERMAL ENERGY↗

NASA NTRS2018

Air Traffic Management-eXploration Testbed for Urban Air Mobility Research and Development

The presentation will describe the architecture, current capabilities and some future enhancements of the testbed that is being developed at the National Aeronautics and Space Administration (NASA) to enable benefit, impact, safety and cost assessments for accelerating the deployment of air traffic management concept and technologies in the national airspace system. The testbed will support analysis of operational feasibility of urban air mobility operations, a part of NASA's Air Traffic Management eXploration project, and provide the data needed by regulatory agencies charged with public safety. Introduction of concepts and technologies, especially new concepts and technologies, is difficult and often takes decades because of the inability to assess the operational impact of the interaction between the proposed concept and technology and operationally deployed systems in terms of system-wide safety, traffic flow efficiency, roles and workload of controllers and traffic managers, and impact on airlines and other operators. To overcome these limitations, the testbed is developing infrastructure to enable mathematical modeling, human-in-the-loop evaluations and testing with operational systems in a simulated environment. In addition to the difficulty of establishing communications between geographically distributed systems, downloading/installing software, and management of startup, error-handling and shutdown, a major impediment for conducting simulations and human-in-the-loop testing with operational systems is the tedious manual scenario generation process. Several of these difficulties have been addressed in the current state of the testbed. The testbed can be described in terms of the following elements (1) web-based frontend and backend, (2) Testbed Builder, (3) Data Distribution Service, (4) Component Library, (5) Simulation Management, and (6) Scenario Generation. The web-based frontend and backend enable the user to interact with the testbed for tasks such as composing a simulation, running a simulation and retrieving output data. The Testbed Builder application launched from the web frontend is a graphical user interface for the user to drag-and-drop and connect predefined blocks for composing a simulation/scenario generation task. The Builder writes a set of instructions for Simulation Management based on the links between the blocks and the block properties such as the component (executable) associated with a particular block. Management of the distributed simulation is accomplished by Execution and Component Managers. Execution Manager interprets the instructions provided by the Builder to instruct the Component Managers to download components from the Component Library to specified computers and to start them up. Once started, the components communicate with each other by publishing messages and subscribing to messages that are delivered by the Data Distribution Service. The Scenario Generation capability can be used for creating traffic scenarios for Multi-Aircraft Control System, which has been used extensively at NASA for human-in-the-loop-based concept evaluations. The presentation will provide a testbed enabled example scenario of Multi-Aircraft Control System based simulation in which the urban air mobility pilot using the conflict detection and resolution system would interact with the air traffic controllers for resolving conflicts with other aircraft during terminal area operations.

Testbed↗

NASA NTRS2018

Air Traffic Management-eXploration Testbed for Urban Air Mobility Research and Development

The presentation will describe the architecture, current capabilities and some future enhancements of the testbed that is being developed at the National Aeronautics and Space Administration (NASA) to enable benefit, impact, safety and cost assessments for accelerating the deployment of air traffic management concept and technologies in the national airspace system. The testbed will support analysis of operational feasibility of urban air mobility operations, a part of NASA's Air Traffic Management eXploration project, and provide the data needed by regulatory agencies charged with public safety. Introduction of concepts and technologies, especially new concepts and technologies, is difficult and often takes decades because of the inability to assess the operational impact of the interaction between the proposed concept and technology and operationally deployed systems in terms of system-wide safety, traffic flow efficiency, roles and workload of controllers and traffic managers, and impact on airlines and other operators. To overcome these limitations, the testbed is developing infrastructure to enable mathematical modeling, human-in-the-loop evaluations and testing with operational systems in a simulated environment. In addition to the difficulty of establishing communications between geographically distributed systems, downloading/installing software, and management of startup, error-handling and shutdown, a major impediment for conducting simulations and human-in-the-loop testing with operational systems is the tedious manual scenario generation process. Several of these difficulties have been addressed in the current state of the testbed. The testbed can be described in terms of the following elements- (1) web-based frontend and backend, (2) Testbed Builder, (3) Data Distribution Service, (4) Component Library, (5) Simulation Management, and (6) Scenario Generation. The web-based frontend and backend enable the user to interact with the testbed for tasks such as composing a simulation, running a simulation and retrieving output data. The Testbed Builder application launched from the web frontend is a graphical user interface for the user to drag-and-drop and connect predefined blocks for composing a simulation/scenario generation task. The Builder writes a set of instructions for Simulation Management based on the links between the blocks and the block properties such as the component (executable) associated with a particular block. Management of the distributed simulation is accomplished by Execution and Component Managers. Execution Manager interprets the instructions provided by the Builder to instruct the Component Managers to download components from the Component Library to specified computers and to start them up. Once started, the components communicate with each other by publishing messages and subscribing to messages that are delivered by the Data Distribution Service. The Scenario Generation capability can be used for creating traffic scenarios for Multi-Aircraft Control System, which has been used extensively at NASA for human-in-the-loop-based concept evaluations. The presentation will provide a testbed enabled example scenario of Multi-Aircraft Control System based simulation in which the urban air mobility pilot using the conflict detection and resolution system would interact with the air traffic controllers for resolving conflicts with other aircraft during terminal area operations.

Simulation↗

NASA NTRSDate not supplied

NASA Class A Certification of Core Flight Software (cFS)

NASA Gateway program has named cFS as the software architecture for the vehicle. The core CFS team (GSFC+JSC) is tasked to develop a certifiable release of the cFS bundle, by components, as class A, safety-critical flight software. It is to be available to all Gateway software developers, including our element vendors and international partners. Its availability & usage will be as stated by the Gateway User Agreement license. In this presentation, we will describe our general certification process, and more importantly, our certification artifacts that can be re-run to certify cFS on different platforms. Our goal is to also make available these certifiable packages to the open source community, specifically for cFE, OSAL and certain cFS applications and libraries that are currently hosted on NASA github (https://github.com/nasa).

Tam M Ngo↗

NASA NTRSDate not supplied

NASA Class A Certification of Core Flight Software (cFS)

Tam M Ngo↗

DOE OSTI2023

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↗

DOE OSTI2021

Pycheron: A Python-Based Seismic Waveform Data Quality Control Software Package

Supplementing an existing high-quality seismic monitoring network with openly available station data could improve coverage and decrease magnitudes of completeness; however, this can present challenges when varying levels of data quality exist. Without discerning the quality of openly available data, using it poses significant data management, analysis, and interpretation issues. Incorporating additional stations without properly identifying and mitigating data quality problems can degrade overall monitoring capability. If openly available stations are to be used routinely, a robust, automated data quality assessment for a wide range of quality control (QC) issues is essential. To meet this need, we developed Pycheron, a Python-based library for QC of seismic waveform data. Pycheron was initially based on the Incorporated Research Institutions for Seismology’s Modular Utility for STAtistical kNowledge Gathering but has been expanded to include more functionality. Pycheron can be implemented at the beginning of a data processing pipeline or can process stand-alone data sets. Its objectives are to (1) identify specific QC issues; (2) automatically assess data quality and instrumentation health; (3) serve as a basic service that all data processing builds on by alerting downstream processing algorithms to any quality degradation; and (4) improve our ability to process orders of magnitudes more data through performance optimizations. This article provides an overview of Pycheron, its features, basic workflow, and an example application using a synthetic QC data set.

58 GEOSCIENCES↗

DOE OSTI2023

SALSA_python (SALSython) v1

SALSA_python (Semi-Analytical Leakage Solutions for Aquifers) is a software that computed semi-analytical solutions for hydraulic head and brine leakage in multilayered aquifer–aquitard systems with geologic pressure forcing. It can simulate brine leakage into aquifers in a multi-aquifer-aquitard system with multiple injection and leaky wells. This situation is encountered in underground CO2 storage wherein brine leakage from pressurized reservoirs into aquifers is of concern. SALSA_python calls the original SALSA[1] subroutines in python by using the salsa2.so library. This enables the incorporation and coupling of SALSA computations into existing python-based codes and tools. SALSA_python is available for Linux and Mac operating systems. [1] Cihan, A., Oldenburg, C. M., & Birkholzer, J. T. (2022). Leakage from coexisting geologic forcing and injection-induced pressurization: A semi-analytical solution for multilayered aquifers with multiple wells. Water Resources Research, 58, e2022WR032343.

Bhuvankar, Pramod↗

DOE OSTI2021

November 2021 Operational Highlights

Completed: 1. the initial tests of document workflows for Titan on the Red, which included standing up a software encryption capability to test data ingestion; 2. a software encryption capability in order to ingest the first data source by the end of the month; 3. a stand-alone computer for classified ontology data entry. Titan on the Red is an artificial intelligence/machine learning system to make digitizing, cataloging, and searching NSRC collections easier and more efficient. Created Online Vault backups, with one copy stored at LANL and one shipped to Lawrence Livermore National Laboratory. The Online Vault is a classified, searchable library of LANL’s nuclear weapons design and test history. Imported new Laboratory Directed Research and Development (LDRD) documents based on revised access categories. Bulk ingested nearly 10,000 documents via java-based PowerLoader. This application ingests metadata and content into the Online Vault to meet the requirements for the NSRC collections. Rehoused 300 linear feet of weapons physics documents in archival, acid-free storage folders and boxes.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗