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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Containerization in ATLAS Software Development and Data Production

The ATLAS experiment's software production and distribution on the grid benefits from a semi-automated infrastructure that provides up-to-date information about software usability and availability through the CVMFS dis-tribution service for all relevant systems. The software development process uses a Continuous Integration pipeline involving testing, validation, packag-ing and installation steps. For opportunistic sites that can not access CVMFS, containerized releases are needed. These standalone containers are currently created manually to support Monte-Carlo data production at such sites. In this paper we will describe an automated procedure for the containerization of AT-LAS software releases in the existing software development infrastructure, its motivation, integration and testing in the distributed computing system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Scalable Distributed Automation System: Scalable Real-time Decentralized Volt/VAR Control

GENI Project: Caltech is developing a distributed automation system that allows distributed generators—solar panels, wind farms, thermal co-generation systems—to effectively manage their own power. To date, the main stumbling block for distributed automation systems has been the inability to develop software that can handle more than 100,000 distributed generators and be implemented in real time. Caltech’s software could allow millions of generators to self-manage through local sensing, computation, and communication. Taken together, localized algorithms can support certain global objectives, such as maintaining the balance of energy supply and demand, regulating voltage and frequency, and minimizing cost. An automated, grid-wide power control system would ease the integration of renewable energy sources like solar power into the grid by quickly transmitting power when it is created, eliminating the energy loss associated with the lack of renewable energy storage capacity of the grid.

ARPA-E↗
DOE OSTI2015

High-Performance Design Patterns for Modern Fortran

This paper presents ideas for using coordinate-free numerics in modern Fortran to achieve code flexibility in the partial differential equation (PDE) domain. We also show how Fortran, over the last few decades, has changed to become a language well-suited for state-of-the-art software development. Fortran’s new coarray distributed data structure, the language’s class mechanism, and its side-effect-free, pure procedure capability provide the scaffolding on which we implement HPC software. These features empower compilers to organize parallel computations with efficient communication. We present some programming patterns that support asynchronous evaluation of expressions comprised of parallel operations on distributed data. We implemented these patterns using coarrays and the message passing interface (MPI). We compared the codes’ complexity and performance. The MPI code is much more complex and depends on external libraries. The MPI code on Cray hardware using the Cray compiler is 1.5–2 times faster than the coarray code on the same hardware. The Intel compiler implements coarrays atop Intel’s MPI library with the result apparently being 2–2.5 times slower than manually coded MPI despite exhibiting nearly linear scaling efficiency. As compilers mature and further improvements to coarrays comes in Fortran 2015, we expect this performance gap to narrow.

Haveraaen, Magne↗
DOE OSTI2018

Voltron Compatible Whole Building Root-Fault Detection and Diagnosis

Buildings consume more than 40% of primary energy in the U.S. Malfunctioning sensors, components, and control systems, as well as degrading components in Heating, Ventilating and Air-conditioning (HVAC) and lighting systems are main reasons for energy waste and unsatisfactory indoor environment. Field studies have shown that an energy saving of 5-30% of total building energy consumption and improved indoor air quality can be achieved by simply applying automated fault detection and diagnosis (AFDD), followed by corrections even if these are not done in real time. Extensive research has been made on the development of component level AFDD tools in the past two decades. However, in recent years, the development of method for a whole building level AFDD has received much attention. Here, a whole building fault refers to a fault happening in one subsystem but impact on more than one subsystems, or has a significant impact on building performances, such as building’s energy consumption. Existing component level AFDD tools could fail to detect or give false alarm for faults that trigger abnormalities in multiple subsystems. Isolating such whole building faults, which have impacts on multiple subsystems, is also challenging by simply using component based AFDD solutions. On the other hand, it might be more cost-effective for medium- or small-sized commercial buildings that have subsystems (e.g. primary cooling subsystem, air loop subsystem, heating subsystem, lighting subsystem, etc.) to install one whole building level AFDD tool, rather than many component level AFDD tools, to focus on significant faults. The focus of this project is firstly to provide training opportunities in building AFDD research area for undergraduate students and to develop a workforce pipeline in building sciences. The objective of the proposed research activities is to develop cost-effective and scalable AFDD solutions for whole building level faults. The developed AFDD solution is VOLTTRONTM compatible to further increase its plug-n-play capacity and the market penetration. VOLTTRONTM is an open-source innovative distributed control and sensing software platform developed by the Pacific Northwest National Laboratory. A VOLTTRONTM compatible AFDD tool brings the benefits such as low-cost deployment, and better building to grid integration, etc. The performance of the developed whole building AFDD tools is evaluated using data collected from a mixed-use medium-sized university campus building. Another significant goal of this project is to engage undergraduate students in research activities and expose them to building control and AFDD fields. A demonstration building – Nesbitt Hall at Drexel University is identified for this study. This demonstration building has a typical HVAC system configuration, which includes a water-cooled chiller system, three variable air volume (VAV) air handling unit (AHU) systems, and a hydronic heating system. Faults, that are expected to have a whole building level impact, are artificially implemented in this demonstration building for three different seasons. Building data have been collected in this project, which include fault free building automation system (BAS) data and BAS data that contain system behaviors caused by artificially implemented and naturally occurred faults. These collected data are used to evaluate the developed whole building AFDD tools. A data-driven method, which includes a weather and schedule-based pattern matching (WPM) method and Feature based Principal Component Analysis (FPCA) method, is developed for whole building level fault detection. Parameter sensitivity tests, including snapshot window size, data sample searching pool size, etc., are implemented to evaluate the impacts of various WPM-FPCA parameters. A data-driven and expert knowledge/rule-based method using Bayesian Network (BN) and WPM is developed for whole building level fault diagnosis. The developed WPM-BN method, which includes a two-layer BN structure model and BN parameters, are either learned from baseline data or developed from expert knowledge. The developed whole building AFDD tools are evaluated using BAS data collected from the demonstration building. Using the evaluation data set, the WPM-FPCA fault detection method is evaluated under two different Principle Component (PC) retention rates, i.e., 0.65 retention rate and 0.95 retention rate. It is observed that when using 0.65 PC retention rate, the WPM-FPCA fault detection method achieves a 79% fault detection rate (this rate reaches to 85% when including the six make-up fault test cases discussed in the next bullet), while when using 0.95 PC retention rate, the WPM-FPCA fault detection method achieves 100% fault detection rate (this rate remains to be 100% when including the six make-up fault test cases). Under both PC retention rates, the WPM-FPCA fault detection method demonstrates 0% false alarm rates. Using the evaluation data set, the developed WPM-BN fault diagnosis method has successfully diagnosed thirteen (13) faults out of the fourteen (14) fault test cases. The one mis-diagnosed case exhibits fewer fault symptoms in different subsystems, when compared with other fault test cases. Overall speaking, the developed whole building AFDD solutions demonstrate satisfactory fault detection/diagnosis accuracy with very low false alarm rate. Lastly, a survey and market study has been performed to understand the existing AFDD market, including its gaps and needs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Know Your Space: Inlier and Outlier Construction for Calibrating Medical OOD Detectors

This software offers methods and functions for training calibrated out-of-distribution detectors for medical image classification tasks. It includes functionalities for training, synthesizing data augmentations, calibration, and out-of-distribution detection. Developed using PyTorch, this software is compatible with standard neural network architectures used for imaging data. Additionally, it provides capabilities to compute evaluation metrics for assessing the performance and quality of the detectors.

Narayanaswamy, VivekSivaraman↗
DOE OSTI2022

DSO+T: Valuation Methodology and Economic Metrics (DSO+T Study: Volume 4)

This report summarizes a rigorous valuation analysis methodology used by the Distribution System Operator with Transactive (DSO+T) study to estimate the financial benefits and costs of adopting Transactive Energy coordination of distributed energy resources for key stakeholders (for example distribution system operators and customers). This was achieved by modeling the value exchanges between stakeholders and determining the annualized costs and revenues experienced by stakeholders, enabling the evaluation of overall impact on stakeholder’s annualized cash flow. Extensive work was conducted developing methods to estimate the operating costs of distribution system operators at a level of granularity that would allow the financial impact of implementing a transactive energy approach to be estimated. This work included developing parametric models for labor and software costs, distribution system capital and maintenance costs, growth rates, and factors to determine annualized costs of capital investments. Simulation results were used to calculate wholesale energy costs and revenues from retail sales. Valuation analysis methods were also developed for other stakeholders including customers, the transmission system operator, independent system operator, and generators. The resulting capability allows a complete mapping of the flow of financial value between stakeholders that can be directly integrated with the results of demand flexibility simulations. Example results are provided for a business-as-usual case and compared to a transactive energy case as well as to actual cost data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Model of the Product Development Lifecycle.

While the increased use of Commercial Off-The-Shelf information technology equipment has presented opportunities for improved cost effectiveness and flexibility, the corresponding loss of control over the product's development creates unique vulnerabilities and security concerns. Of particular interest is the possibility of a supply chain attack. A comprehensive model for the lifecycle of hardware and software products is proposed based on a survey of existing literature from academic, government, and industry sources. Seven major lifecycle stages are identified and defined: (1) Requirements, (2) Design, (3) Manufacturing for hardware and Development for software, (4) Testing, (5) Distribution, (6) Use and Maintenance, and (7) Disposal. The model is then applied to examine the risk of attacks at various stages of the lifecycle.

He, Sunny L.↗
DOE OSTI2016

Mapping the monoceros ring in 3D with Pan-STARRS1

Using the Pan-STARRS1 survey, we derive limiting magnitude, spatial completeness, and density maps that we use to probe the three-dimensional structure and estimate the stellar mass of the so-called Monoceros Ring. The Monoceros Ring is an enormous and complex stellar sub-structure in the outer Milky Way disk. It is most visible across the large Galactic Anticenter region, 120{sup ∘}<l<240{sup ∘}, −30{sup ∘}<b<+40{sup ∘}. We estimate its stellar mass density profile along every line of sight in 2° × 2° pixels over the entire 30,000 deg{sup 2} Pan-STARRS1 survey using the previously developed match software. By parsing this distribution into a radially smooth component and the Monoceros Ring, we obtain its mass and distance from the Sun along each relevant line of sight. The Monoceros Ring is significantly closer to us in the south (6 kpc) than in the north (9 kpc). We also create 2D cross-sections parallel to the Galactic plane that show 135° of the Monoceros Ring in the south and 170° of the Monoceros Ring in the north. We show that the northern and southern structures are also roughly concentric circles, suggesting that they may be waves rippling from a common origin. Excluding the Galactic plane ∼±4{sup ∘}, we observe an excess mass of 4×10{sup 6}M{sub ⊙} across 120{sup ∘}<l<240{sup ∘}. If we interpolate across the Galactic plane, we estimate that this region contains 8×10{sup 6}M{sub ⊙}. If we assume (somewhat boldly) that the Monoceros Ring is a set of two Galactocentric rings, its total mass is 6×10{sup 7}M{sub ⊙}. Finally, if we assume that it is a set of two circles centered at a point 4 kpc from the Galactic center in the anti-central direction, as our data suggests, we estimate its mass to be 4×10{sup 7}M{sub ⊙}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

BioenergyKDF: Enabling Spatiotemporal Data Synthesis and Research Collaboration

The Bioenergy Knowledge Discovery Framework (BioenergyKDF) is a scalable, web-based collaborative environment for scientists working on bioenergy related research in which the connections between data, literature, and models can be explored and more clearly understood. The fully-operational and deployed system, built on multiple open source libraries and architectures, stores contributions from the community of practice and makes them easy to find, but that is just its base functionality. The BioenergyKDF provides a national spatiotemporal decision support capability that enables data sharing, analysis, modeling, and visualization as well as fosters the development and management of the U.S. bioenergy infrastructure, which is an essential component of the national energy infrastructure. The BioenergyKDF is built on a flexible, customizable platform that can be extended to support the requirements of any user community especially those that work with spatiotemporal data. While there are several community data-sharing software platforms available, some developed and distributed by national governments, none of them have the full suite of capabilities available in BioenergyKDF. For example, this component-based platform and database independent architecture allows it to be quickly deployed to existing infrastructure and to connect to existing data repositories (spatial or otherwise). As new data, analysis, and features are added; the BioenergyKDF will help lead research and support decisions concerning bioenergy into the future, but will also enable the development and growth of additional communities of practice both inside and outside of the Department of Energy. These communities will be able to leverage the substantial investment the agency has made in the KDF platform to quickly stand up systems that are customized to their data and research needs.

Bioenergy.↗
DOE OSTI2021

Simple, Secure, Internet Delivery of MOOSE-based Applications

Application packaging and distribution are the final steps for delivering software to end-users; both are frequently neglected when creating scientific software. Commercial businesses rely on electronic distribution systems that have rendered disk drives obsolete. Still, national laboratories continue to rely heavily on removable media to distribute and limit access to controlled applications. With increasing concerns of unauthorized copying of sensitive applications, a modern distribution system that utilizes cryptographically secure communication and authentication protocols has been developed. This new distribution system will secure the chain of custody for nuclear software while simultaneously simplifying access to these tools. This report summarizes four primary advancements made toward the secure distribution of Nuclear Energy Advanced Modeling and Simulation (NEAMS)-developed, Multiphysics Object Oriented Simulation Environment (MOOSE)-based applications: application installation, package distribution, automated package building, and distribution of documentation. NEAMS is currently developing more than ten separate applications based on the open-source MOOSE Framework. Distribution of these applications has primarily been accomplished by distributing source code, with end-users compiling the applications themselves. This work created a mechanism where MOOSE applications can be installed in a similar way to any other software. This allows both administrators and end-users simplified access to runnable executables. With this new installation capability, it was then possible to rethink distribution. A new, secure capability for delivering MOOSE-based applications over the internet has been created. This system requires unique cryptographic tokens for authentication, greatly securing the custody chain for software. Once granted access, installation of any NEAMS code can be accomplished with these terminal commands: "conda install ncrc" "ncrc install ncrc-bison." After these two commands (and authenticating) the BISON application will be securely down- loaded from Idaho National Laboratory (INL)’s servers, installed, and ready to use. To enable this new distribution capability to be successful, the open-source Continuous Integration, Verification, Enhancement, and Testing (CIVET) Continuous Integration (CI) capability was augmented to add Continuous Delivery (CD). CD enables the automated building and packaging of MOOSE-based applications as they are modified by development teams, ensuring that our customers can obtain up-to-date versions of the software at any time. The need for instruction on how to use these applications was addressed through modifications to the MOOSE documentation system. The MooseDocs capability, which enables robust documentation of MOOSE-based applications, has been extended to allow both for the installation of documentation and the packaging of documentation with installed applications. Together, these enhancements form the core of a new, secure distribution mechanism for nuclear simulation tools. In concert with the Nuclear Computational Resource Center (NCRC), NEAMS- developed applications will now be straightforward to obtain securely.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-E-T-490: Independent Three-Dimensional (3D) Dose Verification of VMAT/SBRT Using EPID and Cloud Computing

Purpose: Dosimetric verification of VMAT/SBRT is currently performed on one or two planes in a phantom with either film or array detectors. A robust and easy-to-use 3D dosimetric tool has been sought since the advent of conformal radiation therapy. Here we present such a strategy for independent 3D VMAT/SBRT plan verification system by a combined use of EPID and cloud-based Monte Carlo (MC) dose calculation. Methods: The 3D dosimetric verification proceeds in two steps. First, the plan was delivered with a high resolution portable EPID mounted on the gantry, and the EPID-captured gantry-angle-resolved VMAT/SBRT field images were converted into fluence by using the EPID pixel response function derived from MC simulations. The fluence was resampled and used as the input for an in-house developed Amazon cloud-based MC software to reconstruct the 3D dose distribution. The accuracy of the developed 3D dosimetric tool was assessed using a Delta4 phantom with various field sizes (square, circular, rectangular, and irregular MLC fields) and different patient cases. The method was applied to validate VMAT/SBRT plans using WFF and FFF photon beams (Varian TrueBeam STX). Results: It was found that the proposed method yielded results consistent with the Delta4 measurements. For points on the two detector planes, a good agreement within 1.5% were found for all the testing fields. Patient VMAT/SBRT plan studies revealed similar level of accuracy: an average γ-index passing rate of 99.2± 0.6% (3mm/3%), 97.4± 2.4% (2mm/2%), and 72.6± 8.4 % ( 1mm/1%). Conclusion: A valuable 3D dosimetric verification strategy has been developed for VMAT/SBRT plan validation. The technique provides a viable solution for a number of intractable dosimetry problems, such as small fields and plans with high dose gradient.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Integrated platform for optimized solar PV system design and engineering plan set generation

The Aurora team has developed software that allows users to quickly generate a three-dimensional model for a building, with a corresponding irradiance map, from any two-dimensional image with associated geo-coordinates. The purpose of this project is to build upon that technology by developing and distributing to solar installers a software platform that automatically retrieves engineering, financial and geographic data for a specific site, and quickly generates an optimal customer proposal and corresponding engineering plans for that site. At the end of the project, Aurora’s optimization platform would have been used to make at least one thousand proposals from at least ten unique solar installation companies, two of whom would sign economically viable contracts to use the software. Furthermore, Aurora’s algorithms would be tested to show that in at least seventy percent of cases, Aurora automatically generated a design equivalent to or better than what a human could have done manually. A ‘better’ design is one that generates more energy for the same cost, or that generates a higher return on investment, while complying with all site-specific aesthetic, electrical and spatial requirements.

14 SOLAR ENERGY↗
DOE OSTI2021

DERMS-RT (Distributed Energy Resource Management Solution using Real-Time Optimization) [SWR-20-46]

DERMS-RT provides a distributed energy resource management solution using real-time optimization to control different types of distributed energy resources (DERs) — such as rooftop PVs, battery energy storage systems, HVAC loads, electric water heater loads, and EV charging loads, and use these DERs to provide distribution voltage regulation and peak demand management services. The control approach implemented by DERM-RT is developed based on the real-time optimal power flow and distributed control previously developed by NREL researchers. The software codes are designed to provide modular DER management solution that can be easily applied to control heterogeneous DERs in distribution grids in coordination with centralized utility management systems. Also, DERMS-RT provides application programming interface (API) to extract useful grid model information from an open-source power system simulation software, use the information to solve the optimization problem, and apply the optimal set-points to the controlled DERs. In this way, DERMS-RT provides a plug-and-play function for implementing the real-time DER control on different utility system models, and it can be used as a simulation testbed to demonstrate the impact of real-time DER optimization on improving grid operations.

Ding, Fei↗
DOE OSTI2012

NEAMS Software Licensing, Release, and Distribution: Implications for FY2013 Work Package Planning

The vision of the NEAMS program is to bring truly predictive modeling and simulation (M&S) capabilities to the nuclear engineering community in order to enable a new approach to the analysis of nuclear systems. NEAMS anticipates issuing in FY 2018 a full release of its computational 'Fermi Toolkit' aimed at advanced reactor and fuel cycles. The NEAMS toolkit involves extensive software development activities, some of which have already been underway for several years, however, the Advanced Modeling and Simulation Office (AMSO), which sponsors the NEAMS program, has not yet issued any official guidance regarding software licensing, release, and distribution policies. This motivated an FY12 task in the Capability Transfer work package to develop and recommend an appropriate set of policies. The current preliminary report is intended to provide awareness of issues with implications for work package planning for FY13. We anticipate a small amount of effort associated with putting into place formal licenses and contributor agreements for NEAMS software which doesn't already have them. We do not anticipate any additional effort or costs associated with software release procedures or schedules beyond those dictated by the quality expectations for the software. The largest potential costs we anticipate would be associated with the setup and maintenance of shared code repositories for development and early access to NEAMS software products. We also anticipate an opportunity, with modest associated costs, to work with the Radiation Safety Information Computational Center (RSICC) to clarify export control assessment policies for software under development.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Fundamental Mechanisms Controlling Dislocation-Obstacle Interactions in Metals and Alloys

This project combined modeling and experimentation across micro-meso-macro length scales to investigate the role of long-range internal stresses associated with obstacles and dislocation populations, in the deformation response of cubic metals. In addition to unique insights into the physical behavior of metals, advances were also made in modeling techniques and tools at the meso and atomistic level, and new characterization methods were developed and disseminated to the scientific community. Twenty eight journal papers, two dissertations and three theses have served as vehicles to share the gained scientific knowledge, and two open-source software packages have been developed, maintained and distributed. Additional publications are in progress.

36 MATERIALS SCIENCE↗