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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Orchestrating intercontinental advance reservations with software-defined exchanges

To interconnect research facilities across wide geographic areas, network operators deploy science networks, also referred to as research and education networks. These networks allow experimenters to establish dedicated circuits between research facilities for transferring large amounts of data by using advanced reservation systems. Intercontinental dedicated circuits typically require coordination among multiple administrative domains, which need to reach an agreement on a suitable advance reservation. The success rate of finding an advance reservation decreases as the number of participant domains increases for traditional systems because the circuit is composed over a single path. To improve provisioning of multidomain advance reservations, we have designed and implemented an architecture for end-to-end service orchestration in multidomain science networks that leverages software-defined exchanges for providing multipath, multidomain advance reservations. In conclusion, our orchestration architecture improves the reservation success rate from 50% in single-path systems to 99% when four paths are available.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Co-Design of Marine Energy Converters for Autonomous Underwater Vehicle Docking and Recharging - Software and Data

Software and testing data from the OH Hinsdale Wave lab for DOE-funded project on Co-Design of Marine Energy Converters for Autonomous Underwater Vehicle Docking and Recharging. This project will perform foundational research and testing to accelerate the sector-wide development and deployment of marine energy converters to provide Power-At-Sea. Specifically, we seek to overcome known challenges and knowledge gaps for the successful co-design of coupled Wave Energy Converter (WEC)-Autonomous Underwater Vehicles (AUV) systems; systems designed and tested for WEC array system health and environmental monitoring applications. This project brings together an experienced, multi-institution, and multi-disciplinary team to focus on the co-design of marine energy (ME) technologies and AUV docking systems, including multi-body hydrodynamic modeling, active control, autonomy, and hardware interfaces necessary to enable new WEC-focused understanding, and allow for robust and ubiquitous AUV docking and recharging in real-world conditions.

16 TIDAL AND WAVE POWER↗
DOE OSTI2019

Secure Software Central-The VOLTTRON Case

The SSC work arose from VOLTTRON’s PNNL campus deployment and resulted in a Threat Profile containing critical assets, prioritized threats, and controls for mitigating those threats. The Threat Profile outlines controls already in place, controls not yet in place, and recommendations for implementing controls. As a companion to the software, the Threat Profile shows due diligence in cybersecurity risk management in terms of security requirements, security recommendations, security budgeting, justification, and prioritization. This report describes the SSC offerings in general and the specific offerings applied to VOLTTRON.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

PUFFIn Software Modeling for Quality Management

PUFFIn (PENELOPE User Friendly Fast Interface) was designed as a fast and simple Monte Carlo simulation tool for the transport of photons and electrons, with a primary purpose as a learning and education tool for a broad range of static configurations in the radiation processing industry. Development of the PUFFIn software is funded by the Office of Radiological Security (ORS) within the United States National Nuclear Security Administration (NNSA). PUFFIn helps fill the education and knowledge gaps in the industry, as identified in reports by Fermilab (2017) and the IAEA (2020). PUFFIn uses the PENELOPE (NEA-2023) physics engine to perform simulations on static configurations. PUFFIn has support for multiple geometry types from simple, single material simulations to full 3D configurations created from CAD input files or images from X-Ray Tomography scans. PUFFin was designed to be easy for the novice user, it will generate the input and geometry files required by PENLOPE and will display the output plots within the PUFFIn interface. PUFFin is distributed for free but requires a free workshop so users can be adequately trained in its use. Workshops have been presented in the past at Texas A&M university, the Aerial-CRT facility in Strasbourg France and Jakarta Indonesia. PUFFIn simulations have been validated by 10 MeV ebeam experiments done at Aerial-CRT in France (Radiation Physics and Chemistry 222 (2024) 111774). Further user experimental comparisons were made at the medical product hands on workshop at Texas A&M in October 2024.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

CASM — A software package for first-principles based study of multicomponent crystalline solids

CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical, vibrational, and magnetic degrees of freedom to determine ground state and finite temperature properties of crystals. The symmetry of the underlying parent crystal structure is used to enumerate perturbations of the parent crystal structure and generate derivative structures which can be input to first-principles calculations in order to explore the ground state energy landscape. CASM algorithmically constructs cluster expansions that fully couple discrete and continuous degrees of freedom, and generates highly efficient code to evaluate the cluster expansion basis functions. Widely used machine learning methods are integrated for fitting expansion coefficients to first-principle calculations. The fully parameterized cluster expansions can be combined with (kinetic) Monte Carlo methods to calculate finite temperature thermodynamic and kinetic properties. CASM Alloy Manager identifies distinct parent crystal structures in an alloy system, creating individual projects for each, and integrating the results. The integrated infrastructure facilitates the linkage between first-principles statistical mechanics predictions with higher length scale computational methods, such as phase field simulations. In conclusion, CASM projects are designed to be easy to share in repositories, to re-use, and to extend to include additional chemical species or types of degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Software defined network inference with evolutionary optimal observation matrices

A key requirement for network management is the accurate and reliable monitoring of relevant network characteristics. In today's large-scale networks, this is a challenging task due to the scarcity of network measurement resources and the hard constraints that this imposes. Here, this paper proposes a new framework, called SNIPER, which leverages the flexibility provided by Software-Defined Networking (SDN) to design the optimal observation or measurement matrix that can lead to the best achievable estimation accuracy using Matrix Completion (MC) techniques. To cope with the complexity of designing large-scale optimal observation matrices, we use the Evolutionary Optimization Algorithms (EOA) which directly target the ultimate estimation accuracy as the optimization objective function. We evaluate the performance of SNIPER using both synthetic and real network measurement traces from different network topologies and by considering two main applications for per-flow size and delay estimations. Our results show that SNIPER can be applied to a variety of network performance measurements under hard resource constraints. For example, by measuring only 8.8% of all per-flow path delays in Harvard network [1], congested paths can be detected with probability of 0.94. Finally, to demonstrate the feasibility of our framework, we also have implemented a prototype of SNIPER in Mininet.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

A learning-based measurement framework for traffic matrix inference in software defined networks

Here, we propose an intelligent framework for Traffic Matrix (TM) inference in Software Defined Networks (SDN) where the Ternary Content Addressable Memory (TCAM) entries of switches are partitioned into two parts to: (1) effectively aggregate part of incoming flows for aggregate measurements, and (2) de-aggregate and directly measure the most informative flows for per-flow measurements. These measurements are then processed to effectively estimate the size of network flows. Under hard resource constraints of limited TCAM sizes, we show how to design the optimal and efficient-compressed flow aggregation matrices. We propose an optimal Multi-Armed Bandit (MAB) based algorithm to adaptively measure the most rewarding flows. We evaluate the performance of our framework using real traffic traces from different network environments and by considering two main applications: TM estimation and Heavy Hitter (HH) detection. Moreover, we have implemented a prototype of our framework in Mininet to demonstrate its effectiveness.

42 ENGINEERING↗
DOE OSTI2014

The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

chemical dynamics simulation↗
DOE OSTI2020

Exploring MDSplus data-acquisition software and custom devices

MDSplus is a software tool designed for data acquisition, storage, and analysis of complex scientific experiments. Over the years, MDSplus has primarily been used for data management for fusion experiments. This paper demonstrates that MDSplus can be used for a much wider variety of systems and experiments. We present a step-by-step tutorial describing how to create a simple experiment, manage the data, and analyze it using MDSplus and Python. To this end, a custom example device was developed to be used as the data source. This device was built on an open-source electronic hardware platform, and it consists of a microcontroller and two sensors. Finally, we read data from these sensors, store it in MDSplus, and use JupyterLab to visualize and process it.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Software-Defined Network for End-to-end Networked Science at the Exascale

Domain science applications and workflow processes are currently forced to view the network as an opaque infrastructure into which they inject data and hope that it emerges at the destination with an acceptable Quality of Experience. There is little ability for applications to interact with the network to exchange information, negotiate performance parameters, discover expected performance metrics, or receive status/troubleshooting information in real time. The work we presen here is motivated by a vision for a new smart network and smart application ecosystem that will provide a more deterministic and interactive environment for domain science workflows. The Software-Defined Network for End-to-end Networked Science at Exascale (SENSE) system includes a model-based architecture, implementation, and deployment which enables automated end-to-end network service instantiation across administrative domains. An intent based interface allows applications to express their high-level service requirements, an intelligent orchestrator and resource control systems allow for custom tailoring of scalability and real-time responsiveness based on individual application and infrastructure operator requirements. This allows the science applications to manage the network as a first-class schedulable resource as is the current practice for instruments, compute, and storage systems. Deployment and experiments on production networks and testbeds have validated SENSE functions and performance. Emulation based testing verified the scalability needed to support research and education infrastructures. Key contributions of this work include an architecture definition, reference implementation, and deployment. This provides the basis for further innovation of smart network services to accelerate scientific discovery in the era of big data, cloud computing, machine learning and artificial intelligence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Flash-X: A multiphysics simulation software instrument

Flash-X is a highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains. It derives some of its solvers from FLASH, which was first released in 2000. Flash-X has a new framework that relies on abstractions and asynchronous communications for performance portability across a range of increasingly heterogeneous hardware platforms. Flash-X is meant primarily for solving Eulerian formulations of applications with compressible and/or incompressible reactive flows. It also has a built-in, versatile Lagrangian framework that can be used in many different ways, including implementing tracers, particle-in-cell simulations, and immersed boundary methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phosphoproteomics Modifications in Women with Rheumatoid Arthritis─Application of Web-Based Software to Enhance Data Visualization

Individuals with rheumatoid arthritis (RA) are at increased risk of functional disability, cardiovascular disease, and obesity, all of which are influenced by dysregulated skeletal muscle. Here, this pilot study aims to identify phosphoproteomics changes in RA skeletal muscle and visualize modifications through development of a web-based app designed to promote user-friendly data interpretation and visualization. NanoLC–MS/MS analysis was performed on vastus lateralis biopsies from three women with RA and matched healthy controls. Differential analysis was performed using the Limma R package. Kinase substrate enrichment analysis (KSEA) predicted changes in kinase activity. RA muscle displayed 35 upregulated and 60 downregulated phosphosites, including the cytoskeletal proteins TTN (Ser33201, Ser33013, Ser20925), NEB (Ser2219, Thr254, Ser33013, Ser20925), FLNA (Ser1459), and LASP1 (Ser146). Compared to healthy controls, KSEA predicted decreased activity of several kinases in RA muscle, including PRKACA and CDKs. All such changes were visualized by use of our web-based app. Overall, phosphoproteome analysis reveals signaling alterations in RA skeletal muscle linked to cytoskeletal proteins, representing candidate disease biomarkers; these modifications can be explored through use of our web-based software.

phosphoproteomics↗
DOE OSTI2023

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. Here, the flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned for calculating correlation functions and printing out the values for sought-after quantities, such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2026

MARVEL Instrumentation, Control, and Software Considerations

This paper details the various I&C considerations and design decisions made throughout the MARVEL (Micro-reactor Applications Research Validation and Evaluation) project, including sensor and actuator selection, safety-related functionality, digital control hardware and software, and testing methodologies. Key challenges such as managing radiation, temperature, and space constraints are discussed, along with the trade-offs between using standard equipment and custom solutions. The successful integration of off-the-shelf components, the emphasis on minimizing safety-related instrumentation, and the lessons learned from prototyping and testing are highlighted. The authors aim to provide insights that can benefit future micro-reactor designs and emphasize the importance of real-world testing in advancing reactor technology.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2022

Ultracold neutron storage simulation using the Kassiopeia software package

The Kassiopeia software package was originally developed to simulate electromagnetic fields and charged particle trajectories for neutrino mass measurement experiments. Recent additions to Kassiopeia also allow it to simulate neutral particle trajectories in magnetic fields based on their magnetic moments. Two different methods were implemented: an exact method that can work for arbitrary fields and an adiabatic method that is limited to slowly-varying fields but is much faster for large precession frequencies. Additional interactions to simulate reflection of ultracold neutrons (UCNs) from material walls and to allow spin–flip pulses were also added. These tools were used to simulate neutron precession in a room temperature neutron electric dipole moment experiment and predict the values of the longitudinal and transverse relaxation times as well as the trapping lifetime. All three parameters are found to closely match the experimentally determined values when simulated with both the exact and adiabatic methods, confirming that Kassiopeia is able to accurately simulate neutral particles. This opens the door for future uses of Kassiopeia to prototype the next generation of atomic traps and UCN experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Comparison of steady-state analytical wake models implemented in wind farm analysis software

A common set of mathematical wind turbine wake models are implemented in a few, well-adopted computational tools for wind farm wake modelling. Although the referenced mathematical formulations are common, implementation details may lead to differences in results. This study presents a systematic comparison of the implementation of mathematical wake models in open source, Python-based wind turbine wake modelling software, and a set of the models are directly compared. Despite aligning only the mathematical model parameters and retaining the default computational model parameters, good agreement is found across most of the model implementations, and additional agreement is expected upon further parameters alignment.

17 WIND ENERGY↗