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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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DOE OSTI2021

Algorithms and file structures to enhance software workflows for ion mobility mass spectrometry (IM-MS): CRADA 410 (Final Report)

This document is the final report for CRADA 410 (Project No. 72496). The purpose of this project was supporting customizations of algorithms and raw data file structures to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based metabolite characterization. PNNL worked with Agilent to evaluate and improve the integration of ion mobility into existing MS data analysis methods of Agilent software tools. The project augmented PNNL’s capabilities to analyze complex omics samples. These capabilities are directly beneficial to DOE and PNNL efforts to characterize and analyze compounds in microbial and plant communities. The project assisted Agilent in further developing improved instrument-software solutions combining ion mobility with mass spectrometry for widespread applications in life sciences and other fields.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

WindWatts Computational Framework and Web UI [SWR-20-100]

This software provides a collection of algorithms, an API, and a functional Web UI for the Distributed Wind’s WindWatts project. DW WindWatts is a DOE WETO-funded project aimed at the development of tools to supporting the distributed wind industry, particularly with respect to siting and resource assessment. The computational framework and the back-end API are powering the easy to use front-end services available at: https://windwatts.nrel.gov. https://github.com/NREL/dw-tap-api; https://github.com/NREL/dw-tap; https://github.com/NREL/windwatts-data For reference, this software was previously known as DW TAP Computational Framework.

Phillips, Caleb↗

DOE OSTI2019

The future of legume genetic data resources: Challenges, opportunities, and priorities

Abstract Legumes, comprising one of the largest, most diverse, and most economically important plant families, are the subject of vibrant research and development worldwide. Continued improvement of legume crops will benefit from the recent proliferation of genetic (including genomic) resources; but the diversity, scale, and complexity of these resources presents challenges to those managing and using them. A workshop held in March of 2019 addressed questions of data resources and priorities for the legumes. The workshop identified various needs and recommendations: (a) Develop strategies to effectively store, integrate, and relate genetic resources collected in different projects. (b) Leverage information collected across many legume species by standardizing data formats and ontologies, improving the state of metadata about datasets, and increasing use of the FAIR data principles. (c) Advocate for the critical role that curators exercise in integrating complex datasets into databases and adding high value metadata that enable downstream analytics and facilitate practical applications. (d) Implement standardized software and database development practices to best leverage limited developer time and expertise gained from the various legume (and other) species. (e) Develop tools and databases that can manage genetic information for the world's plant genetic resources, enabling efficient incorporation of important traits into breeding programs. (f) Centralize information on databases, tools, and training materials and establish funding streams to support training and outreach.

Bauchet, Guillaume J.↗

DOE OSTI2021

ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning

Inputting molecules into chemistry software, such as quantum chemistry packages, currently requires domain expertise, expensive software and/or cumbersome procedures. Leveraging recent breakthroughs in machine learning, we develop ChemPix: an offline, hand-drawn hydrocarbon structure recognition tool designed to remove these barriers. A neural image captioning approach consisting of a convolutional neural network (CNN) encoder and a long short-term memory (LSTM) decoder learned a mapping from photographs of hand-drawn hydrocarbon structures to machine-readable SMILES representations. We generated a large auxiliary training dataset, based on RDKit molecular images, by combining image augmentation, image degradation and background addition. Additionally, a small dataset of ~600 hand-drawn hydrocarbon chemical structures was crowd-sourced using a phone web application. These datasets were used to train the image-to-SMILES neural network with the goal of maximizing the hand-drawn hydrocarbon recognition accuracy. By forming a committee of the trained neural networks where each network casts one vote for the predicted molecule, we achieved a nearly 10 percentage point improvement of the molecule recognition accuracy and were able to assign a confidence value for the prediction based on the number of agreeing votes. The ensemble model achieved an accuracy of 76% on hand-drawn hydrocarbons, increasing to 86% if the top 3 predictions were considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Overview of FLORIS updates

In this paper, we review updates made to the FLORIS (FLOw Redirection and Induction in Steady State) open-source framework for wind farm control modeling, design and analysis. The updates are focused on improvements for large arrays of turbines - including heterogenous inflows and incorporating second-order wake steering effects - design, and analysis tools for practical application of wind farm control, and improvements to the software architecture for best practices in modularization and cooperative development.

17 WIND ENERGY↗

DOE OSTI2022

Research Software Engineering at Oak Ridge National Laboratory

Research software engineers (RSE) play a vital role in scientific discoveries worldwide. They lead the core development of the applications, libraries, and tools that enable today’s supercomputers to process the vast volumes of data generated from the world’s most extensive and complicated scientific instruments and facilities. This article describes the mission, culture, and practices of RSE teams at Oak Ridge National Laboratory (ORNL), including their team dynamics and composition, work ethics, standard practices, and ever-evolving skill sets vital to pursuing scientific innovations and implementing novel ideas. We describe the lessons learned from specific activities that contribute to shaping the identity and growth of RSE roles at ORNL. Lastly, we provide our view for the near future on effective strategies for establishing, leading, and nurturing RSE teams and building a thriving community in collaboration with science stakeholders.

42 ENGINEERING↗

DOE OSTI2017

Solar Field Optical Characterization at Stillwater Geothermal/Solar Hybrid Plant

Concentrating solar power (CSP) can provide additional thermal energy to boost geothermal plant power generation. For a newly constructed solar field at a geothermal power plant site, it is critical to properly characterize its performance so that the prediction of thermal power generation can be derived to develop an optimum operating strategy for a hybrid system. In the past, laboratory characterization of a solar collector has often extended into the solar field performance model and has been used to predict the actual solar field performance, disregarding realistic impacting factors. In this work, an extensive measurement on mirror slope error and receiver position error has been performed in the field by using the optical characterization tool called Distant Observer (DO). Combining a solar reflectance sampling procedure, a newly developed solar characterization program called FirstOPTIC and public software for annual performance modeling called System Advisor Model (SAM), a comprehensive solar field optical characterization has been conducted, thus allowing for an informed prediction of solar field annual performance. The paper illustrates this detailed solar field optical characterization procedure and demonstrates how the results help to quantify an appropriate tracking-correction strategy to improve solar field performance. In particular, it is found that an appropriate tracking-offset algorithm can improve the solar field performance by about 15%. The work here provides a valuable reference for the growing CSP industry.

14 SOLAR ENERGY↗

DOE OSTI2014

Git Replacement for the

GRAPE is a tool for managing software project workflows for the Git version control system. It provides a suite of tools to simplify and configure branch based development, integration with a project's testing suite, and integration with the Atlassian Stash repository hosting tool.

Robinson, P.↗

DOE OSTI2016

CHSalign: A Web Server That Builds upon Junction-Explorer and RNAJAG for Pairwise Alignment of RNA Secondary Structures with Coaxial Helical Stacking

RNA junctions are important structural elements of RNA molecules. They are formed when three or more helices come together in three-dimensional space. Recent studies have focused on the annotation and prediction of coaxial helical stacking (CHS) motifs within junctions. Here we exploit such predictions to develop an efficient alignment tool to handle RNA secondary structures with CHS motifs. Specifically, we build upon our Junction-Explorer software for predicting coaxial stacking and RNAJAG for modelling junction topologies as tree graphs to incorporate constrained tree matching and dynamic programming algorithms into a new method, called CHSalign, for aligning the secondary structures of RNA molecules containing CHS motifs. Thus, CHSalign is intended to be an efficient alignment tool for RNAs containing similar junctions. Experimental results based on thousands of alignments demonstrate that CHSalign can align two RNA secondary structures containing CHS motifs more accurately than other RNA secondary structure alignment tools. CHSalign yields a high score when aligning two RNA secondary structures with similar CHS motifs or helical arrangement patterns, and a low score otherwise. This new method has been implemented in a web server, and the program is also made freely available, at http://bioinformatics.njit.edu/CHSalign/.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

PVMapper: Report on the Second Public Opinion Survey

This report has been developed as an integral part of the PVMapper project, funded by the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy’s SunShot program. The objective of the SunShot program is to reduce the total costs of solar energy systems. The scope of PVMapper is to develop a geographic information system (GIS) based project planning tool to identify optimal utility-scale solar facility sites. The specific objectives of the project are to 1) develop the software on an open-source platform; 2) integrate the appropriate data sets and GIS layers; 3) include a measure of social risk and public acceptance; 4) enable customization of variable weights; 5) provide a free and accessible platform for software download; and 6) provide a sustainability plan to ensure future relevance of the software. When completed, PVMapper is intended to be used by solar developers, Authorities Having Jurisdiction (AHJs), and other interested parties. This project supports SunShot’s objective by reducing the non-hardware balance of system costs (“soft costs”) for utility-scale solar project development. In order to accomplish the third project objective – including a measure of social risk and public acceptance within PVMapper – the project team has developed a time-series public opinion survey, administered yearly over the course of the three-year project. This report highlights the results and preliminary analyses from the second survey in this series. While the results of this survey are valuable to both PVMapper and future utility-scale solar development, the time-series design is extremely important. The completion of the series enables the extension of the dataset to much richer information. For example, the research team altered this iteration to sharpen the focus on specific topics (those posing potentially higher risks) and target specific locations in the oversample (such as communities near existing facilities). Using similar approaches for each iteration leads to an increasingly greater amount of detail regarding siting risks. The need for this extended dataset to aid in siting utility-scale solar projects is evident, as developers continue to scale back initial plans due to unidentified or incorrectly quantified social risks. It should be noted that this report provides the complete dataset from the survey, encompassing the wide-ranging responses from all of the survey questions. Although the methods used to integrate these data into PVMapper’s siting algorithms is not the purpose of this report, allusions to integration can be found in the discussions surrounding the design of questions and types of data to be used.

14 SOLAR ENERGY↗

DOE OSTI2023

Artificial Intelligence-Enhanced, Multi-Level, Modular System Design

As Moore’s Law and Dennard Scaling come to an end, it is becoming increasingly important to develop non-von Neumann computing architectures that can perform low-power computing in the domains of scientific computing, artificial intelligence, embedded systems, and edge computing. Next-generation computing technologies, such as neuromorphic computing and quantum computing, have the potential to revolutionize computing. However, in order to make progress in these fields, it is necessary to fundamentally change the current computing paradigm by codesigning systems across all system level, from materials to software. Because skilled labor is limited in the field of next-generation computing, we are developing artificial intelligence-enhanced tools to automate the codesign and co-discovery of next-generation computers. Here, we develop a method called Modular and Multi-level MAchine Learning (MAMMAL) which is able to perform analog codesign and co-discovery across multiple system levels, spanning devices to circuits. We prototype MAMMAL by using it to design simple passive analog low-pass filters. We also explore methods to incorporate uncertainty quantification into MAMMAL and to accelerate MAMMAL by using emerging technologies, such as crossbar arrays. Ultimately, we believe that MAMMAL will enable rapid progress in developing next-generation computers by automating the codesign and co-discovery of electronic systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

SolarAPP+ Performance Review: Final Technical Report

The National Renewable Energy Laboratory (NREL) and its project partners have developed the novel Solar Automated Permit Processing plus (SolarAPP+) software platform that provides a flexible, web-based PV-permitting tool for residential systems that can be integrated with existing and complementary software platforms. The main objective of this research is to analyze the implementation of SolarAPP+. Analysis was conducted by identifying the benefits, tradeoffs, and overall performance of SolarAPP+, including achieving its goals of delivering automated, code compliant systems, influencing permitting cycle times, and improving application submittals and/or inspection performance. The NREL team published the results of this analysis in annual SolarAPP+ Performance Review technical reports.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2019

Influence of Vibration on Surface Roughness in Turning

Errors in machining and the relation between the final surface roughness and the vibration of the machining system (the lathe, the attachment, the tool, and the workpiece) are considered, for the case of turning. Software for visualization of surface roughness produced by machining is developed.

42 ENGINEERING↗

DOE OSTI2014

Git Replacement for the

Robinson, P.↗

DOE OSTI2016

Supporting Building Portfolio Investment and Policy Decision Making through an Integrated Building Utility Data Platform

The American Recovery and Reinvestment Act stimulus funding of 2009 for smart grid projects resulted in the tripling of smart meters deployment. In 2012, the Green Button initiative provided utility customers with access to their real-time1 energy usage. The availability of finely granular data provides an enormous potential for energy data analytics and energy benchmarking. The sheer volume of time-series utility data from a large number of buildings also poses challenges in data collection, quality control, and database management for rigorous and meaningful analyses. In this paper, we will describe a building portfolio-level data analytics tool for operational optimization, business investment and policy assessment using 15-minute to monthly intervals utility data. The analytics tool is developed on top of the U.S. Department of Energy’s Standard Energy Efficiency Data (SEED) platform, an open source software application that manages energy performance data of large groups of buildings. To support the significantly large volume of granular interval data, we integrated a parallel time-series database to the existing relational database. The time-series database improves on the current utility data input, focusing on real-time data collection, storage, analytics and data quality control. The fully integrated data platform supports APIs for utility apps development by third party software developers. These apps will provide actionable intelligence for building owners and facilities managers. Unlike a commercial system, this platform is an open source platform funded by the U.S. Government, accessible to the public, researchers and other developers, to support initiatives in reducing building energy consumption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2013

A decision analysis framework to support long-term planning for nuclear fuel cycle technology research, development, demonstration and deployment

To address challenges and gaps in nuclear fuel cycle option assessment and to support research, develop and demonstration programs oriented toward commercial deployment, EPRI (Electric Power Research Institute) is seeking to develop and maintain an independent analysis and assessment capability by building a suite of assessment tools based on a platform of software, simplified relationships, and explicit decision-making and evaluation guidelines. As a demonstration of the decision-support framework, EPRI examines a relatively near-term fuel cycle option, i.e., use of reactor-grade mixed-oxide fuel (MOX) in U.S. light water reactors. The results appear as a list of significant concerns (like cooling of spent fuels, criticality risk...) that have to be taken into account for the final decision.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Next-generation system analysis model for studying alternative Waste Management Systems - 15232

The U.S. Department of Energy's Office of Nuclear Energy (DOE-NE) is conducting planning activities within the Nuclear Fuels Storage and Transportation Planning Project (NFST). The plans involve (1) laying the groundwork for implementing interim storage (including dealing with any associated transportation that is needed) per the Administration's Strategy for the Management and Disposal of Used Nuclear Fuel and High-Level Radioactive Waste of January 2013 and (2) developing a foundation for a new nuclear waste management organization. An overarching goal is to develop options for designing an integrated system that will be considered by decision-makers. Based on the dynamic system analysis and software specification requirements that must be met, Argonne National Laboratory (Argonne) is leading the development of a consolidated waste management system tool known as the Next-Generation System Analysis Model (NGSAM). The development of NGSAM leverages the approaches and methods used previously to develop the Transportation Storage Logistics (TSL) and Total System Model (TSM) system analysis tools, but the new tool takes advantage of advanced computational capabilities. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Real-time Distribution Simulation and Application Development for Power Systems Education

To help bridge the gap between traditional power system engineering instruction and emerging industry needs, a new set of classroom and research tools are needed. Real-time simulation tools emulating power system control room software present an opportunity to introduce students to the array of operational considerations, technical challenges, and decision-making associated with power system operations. The GridAPPS-D platform is proposed to support coursework and academic research as it provides an open-source platform for simulation, application development, and software integration. The GridAPPS-D platform, simulation capabilities, development environment, and interactive training are discussed in the context of lessons-learned from implementation for undergraduate and graduate students in the US and India. A series of potential GridAPPS-D supported academic capabilities are introduced.

Active distribution networks, open educational res↗