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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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The overarching goal of this work is to determine how the United States can avoid being constrained by transportation limitations as the CCUS process evolves to a full gigaton-level system. The model is data-driven, open to CO2 supply and demand points defined as input data, and designed to allow for transportation on waterways, rail, or pipeline.
The National Renewable Energy Laboratory (NREL) creates widely used data and tools to facilitate energy system planning and analysis. These software tools have been developed for complex research problems and perfected over real-world applications and laboratory validations. Some tools are award winners, others are open-source data explorers, and all are rigorously designed to empower decision-makers with accurate and accessible information. This software selection shows how NREL resources can help stakeholders achieve a clean, just, and resilient energy transformation.
Synthesizing trait observations and knowledge across the Tree of Life remains a grand challenge for biodiversity science. Species traits are widely used in ecological and evolutionary science, and new data and methods have proliferated rapidly. Yet accessing and integrating disparate data sources remains a considerable challenge, slowing progress toward a global synthesis to integrate trait data across organisms. Trait science needs a vision for achieving global integration across all organisms. In this perspective, we outline how the adoption of key Open Science principles—open data, open source and open methods—is transforming trait science, increasing transparency, democratizing access and accelerating global synthesis. To enhance widespread adoption of these principles, we introduce the Open Traits Network (OTN), a global, decentralized community welcoming all researchers and institutions pursuing the collaborative goal of standardizing and integrating trait data across organisms. We demonstrate how adherence to Open Science principles is key to the OTN community and outline five activities that can accelerate the synthesis of trait data across the Tree of Life, thereby facilitating rapid advances to address scientific inquiries and environmental issues. Lessons learned along the path to a global synthesis of trait data will provide a framework for addressing similarly complex data science and informatics challenges.
New mobility technologies such as electrified and shared mobility, combined with polices and incentive programs, are emerging to help address sustainability and equity issues in transportation planning. However, it can be difficult to understand the impacts of novel mobility trends and emerging modes on energy-efficient access. This is owing to a lack of (1) open-source tools enabling rapid data collection, and (2) open-source metrics that consider multimodal, multiactivity access and mobility within the contexts of sustainability and equity. Here, this paper addresses the topic of improving evaluation of transportation modes and incentive programs by integrating an open-source platform for tracking human travel data—the Open Platform for Agile Trip Heuristics (OpenPATH)—with a mobility metric that quantifies the efficiency of a region’s transportation system: Mobility Energy Productivity (MEP). Integration is demonstrated in the context of pilot programs in Colorado, where low-income essential workers were provided with electric bikes (e-bikes). OpenPATH-informed MEP calculations showed that several locations in downtown Denver provided comparable time-, cost-, and energy-efficient access to opportunities using e-bikes compared with driving. Additionally, providing e-bikes to low-income essential workers was found to be meaningful, as they utilized e-bikes the most to commute, despite driving still being their most utilized mode and the mode with highest MEP scores in Denver. We show how data collected from open-source tools coupled with robust metrics such as MEP can help evaluate the impacts of emerging mobility options. This could support developing policies to incentivize novel modes to achieve greater levels of sustainable, equitable, and efficient access.
The unambiguous identification of lipids is a critical component of lipidomics studies and greatly impacts the interpretation and significance of analyses as well as the ultimate biological understandings derived from measurements. The level of structural detail that is available for lipid identifications is largely determined by the analytical platform being used. Mass spectrometry (MS) coupled with liquid chromatography (LC) is the predominant combination of analytical techniques used for lipidomics studies, and these methods can provide fairly detailed lipid identification. More recently, ion mobility spectrometry (IMS) has begun to see greater adoption in lipidomics studies thanks to the additional dimension of separation that it provides and the added structural information that can support lipid identification. At present, relatively few software tools are available for IMS-MS lipidomics data analysis, which reflects the still limited adoption of IMS as well as the limited software support. This fact is even more pronounced for isomer identifications, such as the determination of double bond positions or integration with MS-based imaging. In this review, we survey the landscape of software tools that are available for the analysis of IMS-MS-based lipidomics data and we evaluate lipid identifications produced by these tools using open-access data sourced from the peer-reviewed lipidomics literature.
In real-world applications like spectrum management and interference detection, dealing with unseen electromagnetic waveforms is critical. Although some methods attempt to simulate open set data using generator models, they face challenges in generating synthetic samples for open set while simultaneously selecting an optimal discriminator for accurate classification. This results in difficulties capturing distinctive features across classes, especially in dynamic scenarios where new classes emerge. To detect unseen waveforms, we propose combining time and frequency domain features with cosine similarity loss to enhance feature distinctiveness and enabling more accurate predictions. This approach efficiently captures more comprehensive information than single-domain representations or approaches without cosine loss. Additionally, our model avoids generic feature vectors by extracting class-specific features during training, resulting in improved class representation. The experiment results show that this combined feature approach with cosine loss outperforms single-domain models and improves accuracy by 10\% over models without cosine loss.
We present algorithmic improvements to the loading operations of certain reduced data ensembles produced from neutron scattering experiments at Oak Ridge National Laboratory (ORNL) facilities. Ensembles from multiple measurements are required to cover a wide range of the phase space of a sample material of interest. They are stored using the standard NeXus schema on individual HDF5 files. This makes it a scalability challenge, as the number of experiments stored increases in a single ensemble file. The present work follows up on our previous efforts on data management algorithms, to address identified input output (I/O) bottlenecks in Mantid, an open-source data analysis framework used across several neutron science facilities around the world. We reuse an in-memory binary-tree metadata index that resembles data access patterns, to provide a scalable search and extraction mechanism. In addition, several memory operations are refactored and optimized for the current common use cases, ranging most frequently from 10 to 180, and up to 360 separate measurement configurations. Results from this work show consistent speed ups in wall-clock time on the Mantid LoadMD routine, ranging from 19% to 23% on average, on ORNL production computing systems. The latter depends on the complexity of the targeted instrument-specific data and the system I/O and compute variability for the shared computational resources available to users of ORNL’s Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) instruments. Nevertheless, we continue to highlight the need for more research to address reduction challenges as experimental data volumes, user time and processing costs increase.
The development of this dataset was funded by the U.S. Department of Energy, Office of Energy Efficiency & Renewable Energy, Water Power Technologies Office to improve our understanding of the U.S. wave energy resource and to provide critical information for wave energy project development and wave energy converter design. This high resolution publicly available long-term wave hindcast dataset will - when complete - cover the entire U.S. Exclusive Economic Zone (EEZ). Available data includes the Hawaiian Islands, West and Atlantic Coasts, with future additions including the Alaskan coasts, Gulf of Mexico and the Freely associated States. The data can be used to investigate the historical record of wave statistics at any U.S. site. As such, the dataset could also be of value to any entity with marine operations inside the U.S. EEZ. These data are available for download without login credentials through the free and publicly accessible Open Energy Data Initiative (OEDI) data viewer which allows users to browse and download individual or groups of files.
Neutrino physics is one of the fundamental areas of research into the origins and properties of the Universe. Many experimental neutrino projects use sophisticated detectors to observe properties of these particles, and have turned to deep learning and artificial intelligence techniques to analyze their data. From this, we have developed \texttt{larcv}, a \texttt{C++} and \texttt{Python} based framework for efficient IO of sparse data with particle physics applications in mind. We describe in this paper the \texttt{larcv} framework and some benchmark IO performance tests. \texttt{larcv} is designed to enable fast and efficient IO of ragged and irregular data, at scale on modern HPC systems, and is compatible with the most popular open source data analysis tools in the Python ecosystem.
NREL OpenPATH is an open-source, extensible platform that allows communities to instrument their own travel behavior data. The platform consists of a smartphone app, server and analysis pipeline, and enables collection of opt-in, multi-modal, end-to-end travel diaries. It makes the aggregate statistics available via a public dashboard, and allows deployers to download and visualize trip and trajectory data through the admin dashboard. It also allows for customization of the initial demographic survey and the trip-level qualitative information collected. Our goal is to provide an easy-to-use tool that can democratize travel behavior data collection by empower communities of all sizes to recruit participants and obtain a holistic picture of their travel patterns. The platform has been used by close to 40 partners, to collect data from thousands of participants. Upon signing a simple MOU, it is currently available for free to universities, non-profits and public agencies in the United States.
The renewable energy transition is leading to increased electricity trade between the United States and Canada, with Canadian hydropower providing firm lower-carbon power and buffering variability of wind and solar generation in the U.S. However, long-term power purchase agreements and transborder transmission projects are controversial, with two of four proposed transmission lines between Quebec, Canada and the northeast U.S. cancelled since 2018. Here, we argue that controversies are exacerbated by a lack of open-source data and tools to understand tradeoffs of new hydropower generation and transmission infrastructure in comparison to alternatives. This gap includes impacts that incremental transmission and generation projects have on the economics of the entire system, for example, how new transmission projects affect exports to existing markets or incentivize new generation. We identify priority areas for data synthesis and model development, such as integrating linked hydropower and hydrologic interactions in energy system models and openly releasing (by utilities) or back-calculating (by researchers) hydropower generation and operational parameters. Publicly available environmental (e.g. streamflow, precipitation) and techno-economic (e.g. costs, reservoir size,) data can be used to parameterize freely usable and extensible models. Existing models have been calibrated with operational data from Canadian utilities that are not publicly available, limiting the range of scientific and commercial questions these tools have been used to answer and the range of parties that have been involved. Studies conducted using highly resolved, national-scale public data exist in other countries, notably, the United States, and demonstrate how greater transparency and extensibility can drive industry action. Improved data availability in Canada could facilitate approaches that (1) increase participation in decarbonization planning by a broader range of actors; (2) allow independent characterizations of environmental, health, and economic outcomes of interest to the public; and (3) identify decarbonization pathways consistent with community values.
Residual stresses cause geometric distortion and affect mechanical performance of additively manufactured structures, yet they are notoriously difficult to assess and predict. Distortion (warpage) can drive parts outside dimensional tolerance limits, leading to part rejection or rework. For parts that meet tolerance, locked-in residual stress fields can affect structural integrity during operation, particularly subcritical cracking by fatigue, creep, or corrosion. This work develops benchmark data for a common additive manufacturing process (Wire Arc Additive Manufacturing) that can be applied for calibration and validation of physical process models that predict residual stress fields. The work includes design of two different samples of differing geometry, detailed manufacturing records for a set of physical samples, and an extensive set of residual stress measurement data developed using two diverse techniques (the contour method and neutron diffraction). An initial application of the work is also reported, where a modeling challenge was issued to secure residual stress model predictions from two independent laboratories that were blind to residual stress measurement data. These initial blind residual stress predictions show significant discrepancies relative to the measurement data, illustrating the potential value of the underlying validation data. An open repository for this work, including the sample designs, manufacturing process records, and the residual stress data, is also provided for future application in non-blind validation efforts.
Implicit neural representations (INRs) have emerged as a powerful tool for compressing large-scale volume data. This opens up new possibilities for in situ visualization. However, the efficient application of INRs to distributed data remains an underexplored area. Here, in this work, we develop a distributed volumetric neural representation and optimize it for in situ visualization. Our technique eliminates data exchanges between processes, achieving state-of-the-art compression speed, quality and ratios. Our technique also enables the implementation of an efficient strategy for caching large-scale simulation data in high temporal frequencies, further facilitating the use of reactive in situ visualization in a wider range of scientific problems. We integrate this system with the Ascent infrastructure and evaluate its performance and usability using real-world simulations.
Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and material discovery. Self-supervised pretraining of transformer models requires large-scale data sets, which are often sparsely populated in topical areas such as polymer science. Further, state-of-the-art approaches for polymers conduct data augmentation to generate additional samples but unavoidably incur extra computational costs. In contrast, large-scale open-source data sets are available for small molecules and provide a potential solution to data scarcity through transfer learning. In this work, we show that using transformers pretrained on small molecules and fine-tuned on polymer properties achieves comparable accuracy to those trained on augmented polymer data sets for a series of benchmark prediction tasks.
There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2 , IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility
Digital Engineering and the development of digital twins necessitate the use of highly sophisticated tools and software. These methodologies and systems bring many benefits but rely on accomplishing challenging goals such as disparate data and systems integration into a single cohesive and holistic system. Idaho National Laboratory has recently released an open-source data warehouse – DeepLynx – to help in the planning, creation, execution, and management of projects in the digital engineering space, with an emphasis on supporting digital twins in an operational space.
• There is currently a lack of software that meets the needs for the analysis of raw data produced by modern isotope ratio mass spectrometers for both R&D and routine use at SRNL and other US national labs • Needs to accommodate multiple isotope systems, instruments, and manufacturers • Include modern statistical methods and handling/visualization of uncertainty • Flexible software with transparent (no “black box”) and reproducible methods • This project is inspired by existing discipline-specific data analysis software (e.g., Tripoli1 , ET_Redux2, IsoplotR3) used in the geochemical community • Our goal is to build an open source data analysis software package that focuses on flexibility, transparency, and reproducibility
Emerging modern data analytics attracts much attention in materials research and shows great potential for enabling data-driven design. Data populated from the high-throughput CALPHAD approach enables researchers to better understand underlying mechanisms and to facilitate novel hypotheses generation, but the increasing volume of data makes the analysis extremely challenging. Here in this paper, we introduce an easy-to-use, versatile, and open-source data analytics frontend, ASCENDS (Advanced data SCiENce toolkit for Non-Data Scientists), designed with the intent of accelerating data-driven materials research and development. The toolkit is also of value beyond materials science as it can analyze the correlation between input features and target values, train machine learning models, and make predictions from the trained surrogate models of any scientific dataset. Various algorithms implemented in ASCENDS allow users performing quantified correlation analyses and supervised machine learning to explore any datasets of interest without extensive computing and data science background. The detailed usage of ASCENDS is introduced with an example of experimental high-temperature alloy data.