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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Advancing Open Source Science Initiatives Through Public-Private Partnerships

Collaboration is fundamental to advancing open science within the science community. With the recent developments in technology and research, the establishment of formal partnerships between the private sector and government agencies are needed to bridge the knowledge gaps and expedite the time to actionable science. NASA’s Interagency Implementation and Advanced Concepts Team (IMPACT) seeks to address this challenge by establishing non-reimbursable Space Act Agreements with industry leaders in cloud computing, artificial intelligence (AI) and machine learning. The purpose of these agreements is to advance open source science initiatives in the areas of data discovery, access and use of high value NASA science data sets on the cloud. As well as, jointly work on common research problems to accelerate the development and adoption of new AI technologies. Current success stories include co-locating NASA datasets from multiple science disciplines on one platform using Amazon Web Services Open Data Registry, developing AI Foundation Models for Science with IBM and co-hosting training workshops and tutorials for the science community aimed at providing hands-on experience with using NASA data and AI models on the cloud. In summary, we will present an overview of our partnerships supporting open source science initiatives, describe current activities and lessons learned that may be useful to others considering similar partnerships with the private sector.

Elizabeth Fancher↗
NASA NTRSDate not supplied

NASA EOSDIS 20 Years of Data Usage and User Assessment in Support of Open Science Initiative

NASA EOS Data and Information System (EOSDIS) has been distributing data to world-wide users free with open access. Since the launch of NASA’s Terra satellite in 1999, more than 10,000 distinct EOS data products have been archived and distributed by NASA-funded Earth Science data centers encompassed by the EOSDIS. As of September 30, 2022, more than 90 PB of data archived by EOSDIS have been made available to public users and during FY 2023 over 60 PB have been distributed to public users worldwide. Over these twenty and more years, it has shown significant increase in the distribution of various data products. This has been possible due to free and open access of the data thereby a step towards open science initiative. The purposes of this study are 1) to perform a comprehensive investigation of the archive and distribution patterns of EOSDIS data products for last 20 years, 2) to identify and characterize the global user community for those data, 3) analyze the increased demand for data products, 4) evaluate distribution of higher level products because those are the ones most frequently used in the studies of natural disasters by public users (those data requestors not involved directly in the production or validation of the data products.) and contribute globally to the advance scientific understanding of the Earth-Atmosphere Systems. Funded by the Earth Science Data and Information System (ESDIS) Project, the ESDIS Metrics System (EMS) collects archive, distribution, and user information from EOSDIS data centers. The information (comprising all data products including heritage datasets going back to the 1990s) is stored in a relational database from which it can be analyzed in many ways. We present several metrics analyses that include data distribution patterns for all, as well as the most frequently requested data products; and user characterizations by country, domain, and Earth Science discipline (e.g., Land, Ocean, Cryosphere) of the requested products. Due to the enormous quantity of data handled by EOSDIS data centers and requirements of future data systems to archive increasing amounts of Earth Science data from future and current Earth Science missions effectively, the results of this study can provide insight on how the user communities have accessed the data and provide guidance for open science initiative.

Lalit Wanchoo↗
NASA NTRSDate not supplied

Open Science in Action: The Role of SWxSOC in Expedited Data Release and Cloud-based Data Processing for Heliophysics Missions

NASA's Space Weather Science Operations Center (SWxSOC) is an effort to develop a multi-mission Science Operations Center for the community and specifically Space Weather missions that require data products to be released consistently and quickly. The SWxSOC is committed to Open Science in its approach to software development and data product releases. We are currently supporting the Heliophysics Environmental and Radiation Measurement Experiment Suite (HERMES) that will fly on the Lunar Gateway and the PADRE Small Sat mission. SWxSOC has established an open-source, reusable solution for transitioning data management from on-premises to the cloud, processing data files, and setting up a cloud-based analysis environment to monitor instrument anomalies. Leveraging Amazon Web Services (AWS) and making open-source tools available on GitHub, HERMES exemplifies NASA's commitment to open-source standardization, showcasing the real-world effectiveness of cloud technology in data processing, analysis, and observability. This enhances current operations and ensures faster, standardized deployments for future missions.

hermes↗
NASA NTRSDate not supplied

NASA’s Satellite Needs Working Group Management Office: Developing Solutions in an Agile, Open Science Environment

Every two years, the National Aeronautics and Space Administration (NASA) leads an assessment of U.S. Federal civilian agency Earth observation needs submitted through the Satellite Needs Working Group (SNWG) survey. In four survey cycles beginning in 2016, nearly 400 high-priority satellite needs have been identified, spanning Earth Science and representing a wide variety of potential applications for Earth observation data. During each assessment cycle, new data products and services (i.e., solutions) that meet the needs of multiple agencies are identified and proposed for funding. The majority of solutions being developed or currently operational are global in scope, including harmonized land surface reflectance data from Landsat and Sentinel-2; composites of cloud properties derived from MODIS, VIIRS, and five geostationary satellites; dynamic surface water extent and land surface disturbance products derived from multiple optical and radar missions; a suite of low-latency products from the ICESat-2 mission; and a soil moisture product derived from the upcoming NISAR mission. The SNWG Management Office, within the Earth Action element of NASA’s Earth Science Division, manages both the biennial SNWG survey assessment and the development of solutions starting at full capacity with the 2020 cycle. Each solution project is required to align with NASA’s open science policy, including developing source code in an open code repository, having an open-source software license, and making all data freely available via NASA’s Earthdata website. The presentation will include an overview of the SNWG process, its emphasis on open science, and highlight several operational solutions freely available to the global research and applications communities.

Katrina Virts↗
NASA NTRS2024

Increased Atmospheric PM 2.5 Events Due to Open Waste Burning in Qaanaaq, Greenland, Summer of 2022

High levels of particulate matter (PM) are relevant to severe air pollution and can adversely impact human health. Maintaining healthy air quality for the residents of the Arctic region is essential to satisfy the no-one-left-behind policy of the Sustainable Development Goals (SDGs) by the United Nations. In this study, we installed a PM 2.5 measurement system in Qaanaaq, Greenland, and obtained the first continuous PM 2.5 measurements from 20 July to 13 August, 2022. We observed several increased PM2.5 events; relatively high PM 2.5 levels persisted from 8 August 2022. On the same day, visible black smoke emitted from the Qaanaaq dump site originated from open waste burning. By confirming less transboundary air pollution contributions from remote aerosol source regions to Qaanaaq during the measurement period using NOAA’s HYSPLIT backward trajectory analysis and NASA’s MERRA-2 aerosol re-analysis, we confirmed that the increased PM 2.5 was primarily due to local open waste burning with less contributions from transboundary air pollution. However, small contributions from biomass burning outside Greenland were plausible during the early measurement period. Additionally, NOAA’s HYSPLIT dispersion calculations suggested possible aerosol depositions from local open waste burning to nearby sea areas, such as Baffin Bay. Although the hourly mean PM 2.5 mass concentration was not alarmingly high during the measurement period, future studies should incorporate longer-term continuous PM 2.5 measurements along with other atmospheric chemical analyses to identify possible local air pollution sources in detail to ensure clean ambient air for the future in the Arctic. Our study provides quantitative evidence of the impact of open waste burning on air quality at a study site in Greenland, which could be crucial in developing air quality policies for this region in the Arctic.

aerosols↗
DOE OSTI2020

Refrigerator Door-in-Door Opening Controller

Door-in-door refrigerators are becoming increasingly popular on the market. To save energy, items that are most frequently used are stored between doors. Thus only the outer door needs to be opened for access. This invention is used for standard energy performance laboratory tests for these kinds of refrigerators. In conjunction with an automated refrigerator door opener, it allows the refrigerator door opener to open either the outer door only or both inner and outer doors together.

Wang, Duo↗
DOE OSTI2024

Bringing HPE Slingshot 11 support to Open MPI

The Cray HPE Slingshot 11 network is used on the new exascale systems arriving at the U.S. Department of Energy (DoE) laboratories (e.g., Frontier, Aurora, Perlmutter). As such, the support of this network is an important capability to meet the needs of exascale applications. Here, this article highlights recent work to develop supporting infrastructure to enable Open MPI to efficiently support these new platforms. A key component of this effort involves development of a new Open Fabrics Interface (OFI) provider, LinkX. We discuss the design and development of enhancements that take advantage of the new Slingshot 11 network and AMD GPUs. We include performance data from tests on the Frontier supercomputer using synthetic communication benchmarks, and the vendor provided MPI as a baseline for comparison. The tests demonstrate full functionality of Open MPI on the system and initial results show favorable performance when compared to the highly tuned vendor implementation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Open Chemistry, JupyterLab, REST, and quantum chemistry

Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide web offers a vast tapestry of tools that enable users to communicate and interact with complex data at the speed and convenience of a button press. The Open Chemistry project has developed an open-source framework that offers an end-to-end solution for producing, sharing, and visualizing quantum chemical data interactively on the web using an array of modern tools and approaches. These tools build on some of the best open-source community projects such as Jupyter for interactive online notebooks, coupled with 3D accelerated visualization, state-of-the-art computational chemistry codes including NWChem and Psi4, and emerging machine learning and data mining tools such as ChemML and ANI. They offer flexible formats to import and export data, along with approaches to compare computational and experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Controls on the frequency content of near-source infrasound at open-vent volcanoes: a case study from Volcán Villarrica, Chile

Infrasound signals from open-vent volcanoes can contain information related to that volcano’s eruption dynamics and future activity. Studying a specific volcano’s acoustic signature during periods of relative quiescence is thus important for understanding potential warning signs of impending eruptions. Volcán Villarrica, located in southern Chile, has a long-lived active lava lake that produces continuous infrasound with spectral peaks centered around 1 Hz that vary by + / - ~ 0.2 Hz over day-to-week-long time scales. The infrasound frequency content has been shown to illuminate key volcanic properties such as eruption style and crater shape. Leading up to Villarrica’s most recent paroxysm in 2015, for instance, infrasound spectral changes coincided with a rise in Villarrica’s lava lake level. Quantifying and understanding the regular fluctuation in recorded infrasonic frequencies from Villarrica and other open-vent volcanoes is thus imperative during periods of relative calm. Our experiment entailed a week-long period of crater rim infrasound observations associated with stable, open-vent activity and revealed two independent source processes: spatter bursting events (relatively broadband infrasound) and lava lake-induced tremor (sustained signals peaked at 1 Hz). A comparison of these acoustic signals with results from 3-D finite-difference time-domain wave propagation models shows that while sound speed variability can influence Villarrica’s spectrum, it cannot explain the full extent of the observed frequency excursions. We conclude that source spectrum variability is primarily responsible for the frequency excursions. In conclusion, our work highlights the utility of data collected from a dense distribution of twenty infrasound sensors operating at the summit coupled with numerical modeling of sound radiation.

58 GEOSCIENCES↗
DOE OSTI2020

ONIX: An open-source depletion code

Open Source software enables innovative, community-based software development. ONIX brings this concept to the field of depletion calculations. It is an open-source depletion software to be used for nuclear reactor simulations, for fissile material production analysis as well as for nuclear arms control applications. ONIX provides a module to solve the depletion equation using a Chebyshev Rational Approximation Method. For the generation of one-group cross sections, it includes a coupling interface for the open-source neutron transport code, OpenMC, as well as a module to read pre-computed values in a stand-alone mode. ONIX has special features to optimize nuclear data libraries, to update isomeric branching ratio during burnup, and to support automation of simulations for nuclear archaeology. In conclusion, ONIX has been validated against results from numerical and experimental benchmarks, and its results agree with other methods within expected error ranges.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Open Specy 1.0: Automated (Hyper)spectroscopy for Microplastics

Microplastic spectral analysis is one of the most time-consuming processes in studying microplastic pollution, often requiring days per sample. Researchers are transitioning to automated batch and hyperspectral image analysis techniques to enhance efficiency. Open Specy, initially aimed at manual single-spectrum analysis, has now integrated automated methods. This updated version, Open Specy 1.0, introduces several new features, including two algorithms for automated processing (smoothing and particle compression), an extensive library containing over 40,000 open-source Raman and FTIR spectra, and two machine learning classifiers (logistic regression and k medoids) developed from this library. Furthermore, it includes a revamped user interface, an R package, and a benchmark data set for testing future advancements in automated techniques. Researchers evaluated various configurations for hyperspectral smoothing, particle identification, compression, and splitting, to achieve combined recovery rates between 50 and 150% particle counts, identities, and sizes with a coefficient of variation (CV) of less than 40% (the accredited standard). Mean absorbance times the standard deviation provided a consistent particle identification. Hyperspectral smoothing led to a 96% combined recovery rate and reduced variability (CV = 38%) compared to the 86% recovery (CV = 83%) of nonsmoothed controls. Additionally, compressing spectra for particles was significantly faster (>3x) and showed similar accuracy but with reduced variability than processing each pixel individually. Key challenges persist in automating spectral analysis, particularly in refining particle splitting algorithms, and improving identification routines to minimize false positives and negatives. In conclusion, new methods in sample preparation for better stabilization and dispersion of particles could overcome some of these issues.

13 HYDRO ENERGY↗
DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Open millifluidics based on powder-encased channels

Millifluidics, the manipulation of liquid flow in millimeter-sized channels, has been a revolutionary concept in chemical processing and engineering. The solid channels that contain the liquids, though, are not flexible in their design and modification, and prevent contact with the external environment. All-liquid constructs, on the other hand, while flexible and open, are imbedded in a liquid environment. Here, we provide a route to circumvent these limitations by encasing the liquids in a hydrophobic powder in air that jams on the surface, containing and isolating flowing fluids, offering flexibility and adaptability in design, as manifest in the ability to reconfigure, graft, and segment the constructs. Along with the open nature of these powder-contained channels that allow arbitrary connections/disconnections and substance addition/extraction, numerous applications can be opened in the biological, chemical, and material arenas.

36 MATERIALS SCIENCE↗
DOE OSTI2023

MOOSE Reactor Module: An Open-Source Capability for Meshing Nuclear Reactor Geometries

The U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has developed numerous physics solvers utilizing the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) framework for multiphysics reactor analysis. These solvers require input finite element meshes representing the discretized spatial domain. Typically, reactor analysts turn to licensed tools for the creation of reactor geometry meshes. Recently, open-source functionality has been added to the MOOSE framework to mesh common reactor geometries and improve MOOSE-based nuclear reactor application user workflows. The new functionality is primarily contained in the new Reactor module of MOOSE and includes support for hexagonal pins, assemblies, and cores, extended Cartesian geometry support, options for modeling static and rotating control drums within a hexagonal assembly, core periphery triangulation, and automatic tagging of pin, assembly, plane, and depletion regions for easier post processing of physics results. A set of reactor geometry mesh builder objects further streamlines the construction of hexagonal and Cartesian cores and allows mapping of materials to regions during mesh generation. The meshes produced with the MOOSE Reactor module may be used directly within MOOSE-based applications or exported as Exodus II files for use in other finite element solvers. The tools have been demonstrated and verified using a variety of NEAMS physics solvers on a range of reactor applications, including a sodium-cooled fast reactor core analysis using Griffin, a fast reactor assembly thermal deformation analysis using MOOSE Tensor Mechanics, and a heat pipe–cooled microreactor coupled analysis using Griffin, Bison, and Sockeye. MOOSE’s Reactor module provides significant advantages compared to the use of external meshing tools when analyzing Cartesian and hexagonal reactor lattices using MOOSE-based applications: immediate accessibility (open-source) to the end user, low barrier to entry for new users, speed of mesh generation, volume preservation of meshed fuel pins, and simplification of analysis workflow when used in conjunction with MOOSE-based applications.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Kramers' degeneracy for open systems in thermal equilibrium

Kramers' degeneracy theorem underpins many interesting effects in quantum systems with time-reversal symmetry. We show that the generator of dynamics for Markovian open fermionic systems can exhibit an analogous degeneracy, protected by a combination of time-reversal symmetry and the microreversibility (detailed balance) property of systems at thermal equilibrium—the degeneracy is lifted if either condition is not met. We provide simple examples of this phenomenon and show that the degeneracy is reflected in the single-particle Green's functions. Furthermore, we show that certain experimental signatures of topological edge modes in open many-body systems can be protected by microreversibility in the same way. Our results highlight the importance of detailed balance in characterizing open topological matter.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Autoregressive Neural Network for Simulating Open Quantum Systems via a Probabilistic Formulation

The theory of open quantum systems lays the foundation for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this Letter, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure, we compactly represent quantum states with autoregressive neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of string states to partially restore the symmetry of the autoregressive neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one-dimensional and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo method to sample restricted Boltzmann machines. Our Letter provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Analog Quantum Simulation of the Dynamics of Open Quantum Systems with Quantum Dots and Microelectronic Circuits

We introduce a general setup for the analog quantum simulation of the dynamics of open quantum systems based on semiconductor quantum dots electrically connected to a chain of quantum RLC electronic circuits. The dots are chosen to be in the regime of spin-charge hybridization to enhance their sensitivity to the RLC circuits while mitigating the detrimental effects of unwanted noise. In this context, we establish an experimentally realizable map between the hybrid system and a qubit coupled to thermal harmonic environments of arbitrary complexity that enables the analog quantum simulation of open quantum systems. We assess the utility of the simulator by numerically exact emulations that indicate that the experimental setup can faithfully mimic the intended target even in the presence of its natural inherent noise. We further provide a detailed analysis of the physical requirements on the quantum dots and the RLC circuits needed to experimentally realize this proposal that indicates that the simulator can be created with existing technology. The approach can exactly capture the effects of highly structured non-Markovian quantum environments typical of photosynthesis and chemical dynamics, and offer clear potential advantages over conventional and even quantum computation. The proposal opens a general path for effective quantum dynamics simulations based on semiconductor quantum dots.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A Survey of Open-Source Tools for Transmission and Distribution Systems Research

This work presents a review of open-source electric power transmission and distribution systems analysis tools suitable for use by industry professionals and academic researchers. Due to the high complexity of the electric grid, there exist numerous tools and extensive research pertaining to nearly every aspect of the design, operation, and control of transmission and distribution networks. In addition to the commercial tools, a wide range of free, open-source tools, models, and data usable by the scientific community for related research have been developed by different organizations, including both international and US universities and national laboratories. However, due to the absence of a catalog of available tools, models and data, researchers often lack a knowledge of existing capabilities and may develop duplicative software and tools. Increasing awareness of these available resources seeks to accelerate their broader use, leading to more efficient and standardized grid analysis. This review paper (which is part of a larger survey effort that studied over 400 tools in the transmission, distribution, buildings, and electric vehicles space) outlines selected open-source resources that have been developed in power transmission and distribution systems research. It is anticipated that this work can serve as a guide for industry and academic researchers alike, ensuring that research efforts are well-channeled.

24 POWER TRANSMISSION AND DISTRIBUTION↗