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DOE OSTI2021

Picking an Open Source License at LLNL: Guidance and Recommendations from the Computing Directorate

Science and innovation are at the core of LLNL’s mission, and open source software is a vehicle by which LLNL innovations reach the scientific community, the nation, and the world. It also serves as a vehicle for building collaborations, publicizing our capabilities, and attracting new employees. Over half of the software produced by LLNL is open source, and open source licenses are the legal tools that allow our software to be used widely. Choosing an appropriate license can be difficult, but it can be even more difficult to change licenses after your software has amassed a significant number of contributors, so it is important understand the potentially subtle implications of your license choice. This document provides a set of recommendations for the busy and uninitiated. They are not set in stone (there are always exceptions). Our goal is to provide default choices that align best with LLNL’s mission, along with a high-level rationale.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1993

Workshop on advanced technologies for planetary instruments

NASA's robotic solar system exploration program requires a new generation of science instruments. Design concepts are now judged against stringent mass, power, and size constraints--yet future instruments must be highly capable, reliable, and, in some applications, they must operate for many years. The most important single constraint, however, is cost: new instruments must be developed in a tightly controlled design-to-cost environment. Technical innovation is the key to success and will enable the sophisticated measurements needed for future scientific exploration. As a fundamental benefit, the incorporation of breakthrough technologies in planetary flight hardware will contribute to U.S. industrial competitiveness and will strengthen the U.S. technology base. The Workshop on Advanced Technologies for Planetary Instruments was conceived to address these challenges, to provide an open forum in which the NASA and DoD space communities could become better acquainted at the working level, and to assess future collaborative efforts. Over 300 space scientists and engineers participated in the two-and-a-half-day meeting held April 28-30, 1993, in Fairfax, Virginia. It was jointly sponsored by NASA's Solar System Exploration Division (SSED), within the Office of Space Science (OSS); NASA's Office of Advanced Concepts and Technology (OACT); DoD's Strategic Defense Initiative Organization (SDIO), now called the Ballistic Missile Defense Organization (BMDO); and the Lunar and Planetary Institute (LPI). The meeting included invited oral and contributed poster presentations, working group sessions in four sub-disciplines, and a wrap-up panel discussion. On the first day, the planetary science community described instrumentation needed for missions that may go into development during the next 5 to 10 years. Most of the second day was set aside for the DoD community to inform their counterparts in planetary science about their interests and capabilities, and to describe the BMDO technology base, flight programs, and future directions. The working group sessions and the panel discussion synthesized technical and programmatic issues from all the presentations, with a specific goal of assessing the applicability of BMDO technologies to science instrumentation for planetary exploration.

Appleby, J.↗
DOE OSTI2024

Collaborative Research Proposal: Time Resolved Optical Emissions Spectroscopy and Laser Induced Fluorescence Spectroscopy of Nanosecond Pulsed Discharges in a Gas-Liquid Water Film Reactor

Electrical discharge plasma formed in contact with liquid water is of interest for a wide range of applications in chemical, biomedical, agricultural, electrical, and materials science and engineering. Such plasma reactors are of very timely importance since they also have significant disinfection capability by inactivating bacteria, viruses and other pathogens. Many types of plasma sources including those driven by AC, DC, RF, microwave, and pulsed electrical power supplies coupled to a wide range of different electrode configurations and reactor designs have been developed and explored which contact the plasma with liquid water. Recent roadmaps have recommended that further work is needed to develop our understanding of the fundamental chemical and physical process which occur at the interface of non-thermal plasma with liquid water solutions in order to advance this large diversity of applications which ultimately depend upon efficient production of key reactive chemical species. There is a wide range of interacting factors that affect the chemical reactions that occur in the plasma, in the liquid phase, and at the interface. These factors ultimately govern the key reactive chemical species formed and used in the various applications and they include a) the reactor design and input parameters, b) the discharge and transport processes, c) the plasma properties, and d) the resulting chemical reactions. For pulsed discharges, the power supply design and output parameters control the applied voltage, frequency, rise time, and width (duration) of the applied pulses. The reactor design involves specification of the gas-liquid contacting methods, electrode gap distance, reactor volume and shape, and gas and liquid flow rates achievable. The gas and liquid compositions as well as the liquid properties such as pH and conductivity are also of key importance in determination of the resulting chemical reactions. In addition, the important plasma properties include plasma gas temperature, electron density, electron energy (distribution), and size of the plasma channels which are all affected by the discharge and transport properties. Many studies have focused on specific aspects of these various processes. Of particular important and relevance to the proposed work is the utilization of nanosecond pulses to generate plasma in gas-liquid systems, liquid bubbles, underwater, and in gases. Recent advances in nanosecond pulses provide significant advantages in utilization with liquid water. For example, fast rise time and short pulses are less sensitive to water conductivity, such short pulses may provide advantages in fast temporal quenching of the plasma, and fundamental analysis of pulse properties, including pulse shape and width, may be facilitated by investigation of single filamentary fast pulses. Many studies have also dealt with the role of the gas composition on formation of reactive oxygen species (ROS) (i.e., hydroxyl radicals – ·OH, hydrogen peroxide – H 2 O 2 , various atomic oxygen species, ozone-O 3 , hydroperoxyl radicals HO 2 ·) and reactive nitrogen species (RNS) (i.e., nitrogen oxides – NO, NO 2 , N 2 O - collectively termed NO X , nitrite-NO 2 - , nitrate-NO 3 - , peroxynitrite-ONOO - ). The hydroxyl radical is the critical species in many chemical oxidation reactions for chemical degradation of toxic compounds in water and gases and for synthesis of some compounds. The mixture of various nitrogen oxide species is important for many biochemical and biological processes involved in biomedical and agricultural applications including disinfection and fertilizer production. The present proposal focuses on determination of the effects of time resolved electron density and hydroxyl radicals on plasma chemical reactions through collaboration with the Princeton Collaborative Low Temperature Plasma Research Facility (PCRF) at the Princeton Plasma Physics Laboratory (PPPL). In order to further investigate the role of the plasma generated electrons and hydroxyl radicals on the overall formation of the key species including hydrogen peroxide, hydroxyl radicals, and nitrogen oxides, the proposed work, thus seeks to determine high resolution time resolved electron density by optical emissions spectroscopy and time resolved hydroxyl radicals using laser induced fluorescence in the nanosecond discharge reactor. The combination of data on electron density and hydroxyl radical concentration will be utilized in the present work to more fully characterize the chemical reaction processes in this system and to advance the design, development, and operation of such chemical reactors for a wide range of applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2001

Code Sharing and Collaboration: Experiences from the Scientist's Expert Assistant Project and their Relevance to the Virtual Observatory

In the Virtual Observatory (VO), software tools will perform the functions that have traditionally been performed by physical observatories and their instruments. These tools will not be adjuncts to VO functionality but will make up the very core of the VO. Consequently, the tradition of observatory and system independent tools serving a small user base is not valid for the VO. For the VO to succeed, we must improve software collaboration and code sharing between projects and groups. A significant goal of the Scientist's Expert Assistant (SEA) project has been promoting effective collaboration and code sharing between groups. During the past three years, the SEA project has been developing prototypes for new observation planning software tools and strategies. Initially funded by the Next Generation Space Telescope, parts of the SEA code have since been adopted by the Space Telescope Science Institute. SEA has also supplied code for SOFIA, the SIRTF planning tools, and the JSky Open Source Java library. The potential benefits of sharing code are clear. The recipient gains functionality for considerably less cost. The provider gains additional developers working with their code. If enough users groups adopt a set of common code and tools, defacto standards can emerge (as demonstrated by the success of the FITS standard). Code sharing also raises a number of challenges related to the management of the code. In this talk, we will review our experiences with SEA - both successes and failures - and offer some lessons learned that may promote further successes in collaboration and re-use.

Jones, Jeremy↗
DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗
DOE OSTI2018

CRADA 376 Final Report Development of Protective Coatings for 1 kW Hot Zone

Pacific Northwest National Laboratory (PNNL) has extensive experience in the development, fabrication, and evaluation of surface treatments and protective coatings for metallic solid oxide fuel cell (SOFC) components. For example, modified (Mn,Co)3O4 spinel coatings and coating/metal interfaces have been shown to substantially improve oxidation resistance, electrical performance, and oxide scale adhesion of ferritic stainless steel interconnects in planar SOFC stacks. At the time of the establishment of this CRADA, Protonex Technology Corporation had been working in the field of SOFC development for over 12 years and had demonstrated more than 250 thermal cycles with a less than 15 minutes start time and more than 2000 hours of continuous operation on a 250W tubular solid oxide hot zone module as part of a program for the Office of the Secretary of Defense (OSD). An industrial version of the military system, denoted P200i, had been developed that was launched at the 2015 Fuel Cell Expo in Tokyo. Feedback during beta testing of this unit was very positive. However, Protonex recognized that to transition from military markets, the commercial system would require longer life time and higher power. Leveraging their novel thermal management strategy from the tubular hot zone that allowed for rapid and repeated thermal cycling, Protonex developed a planar 1kW module aimed at the industrial and commercial market. However, more robust interconnect coatings were needed to bring the system into the 1000+ hour life time requested by customers. Therefore, PNNL’s experience and technology were engaged to enable the 1kw system to transition from military applications to commercial and industrial applications. In this CRADA, PNNL teamed with Protonex to leverage PNNL’s expertise in protective coating techniques for solid oxide fuel cell (SOFC) applications. As the first step in the collaboration, protective spinel coatings were fabricated at PNNL onto ten AISI 440 stainless steel bus bars provided by Protonex. A precursor slurry containing spinel powder was applied to the steel surfaces via an ultrasonic spray process. The coated bars were then subjected to a reducing atmosphere heat treatment (i.e., heated to 850°C at 3°C/min in a hydrogen atmosphere and held at that temperature for five hours). Five of the bars were left in this reduced condition; the other five bars were subjected to an oxidizing heat treatment (i.e., heated to 1000°C at 3°C/min in air and held at that temperature for one hour). The bars were then sent to Protonex for testing. Subsequently, Protonex decided to discontinue their SOFC development activities, so they had no further interest in continuing the collaboration with PNNL, and the CRADA activities were terminated.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2019

LANL Accelerator Activities for C-band

LANL has a range of accelerator activities that would benefit from improvements in RF resonator performance. XFEL (presently using a SRF baseline similar to LCLS-II) would benefit from much higher gradient and long-pulse operation of copper structures. Higher gradient RF structures for lower energy accelerators (~100 MeV) would also provide a path to transportable systems, such as ICS sources. Lastly, the utilization of dielectrics could be exploited for increased efficiency and compactness, e.g. for accelerator in space efforts. A LANL R&D effort aims at systematic improvement of copper structures employing material science simulations to explain and improve breakdown effects, combined with highly optimized designs, integration of cryo-cooling and the use of dielectric insertions. The work is integrated into a High-Gradient collaboration between SLAC, UCLA and LANL.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Review of V&V Documentation

Consortium for Advance Simulation of Light Water Reactors (CASL) is a Department of Energy Innovation Hub whose mission is the following, "CASL is a collaboration of the nation's leading scientists, institutions, and supercomputers, with an aggressive 10-year mission to confidently predict the performance of existing and next-generation commercial nuclear reactors through comprehensive, science-based modeling and simulation." The CASL program to date has focused on developing the necessary predictive capability. Rightly so, it is characterized by many as a research project. As a matter of intent, the first 6 years of CASL focused on developing and demonstrating the prediction capability of a suite of independent physics codes: MPACT (neutronics), CTH (thermal hydraulics in the core), BISON (fuel performance), and MAMBA (CRUD and boron uptake on fuel rod surfaces) The last 4 years focused on initial attempts to couple the codes and to demonstrate those capabilities through a series of challenge problems aligned to 3 key issues of interest to the nuclear power industry.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Building a CO 2 Economy in the Four Corners Region [Script plus Slides]

This project will assess options in the Four Corners region relative to developing a CO₂-based economy, considering both CO₂ supply (via capture) and CO₂ demand (utilization and storage). The assessment will consider a spectrum of opportunities at various stages of technology readiness, including their magnitude and regional distribution. An additional component (via a collaboration TBD) will evaluate the regional implications relative to economy and job growth.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Dataset Repository for Investigating Suicide Risk Using Social and Environmental Determinants of Health

Suicide is frequently modeled as a function of genetics and environment, where the latter refers to factors other than direct biological consequences, such as air quality, financial level, social connectivity, transportation and food access, and homelessness status. According to the World Health Organization, clean air, a stable climate, adequate water, sanitation and hygiene, safe chemical use, radiation protection, healthy and safe workplaces, sound agricultural practices, health-supportive cities and built environments, and a preserved natural environment are all prerequisites for good health. Understanding the relationships between these determinants and mental health outcomes requires standardized data that can be included in healthcare programs and health outcome models. There is a wealth of publicly available data on social and environmental factors provided by various US organizations that can benefit the design of health care systems and public health interventions, as well as improve our comprehension of factors that impact health. Such information would not only help improve the understanding of individual and community risk but also identify new risk factors that have not previously been therapeutically targeted, especially in terms of their impact on mental health. However, curating and standardizing such datasets is challenging because they are often recorded at numerous geographical and temporal resolutions and with varying spatial and temporal granularities. To address this challenge, we launched an endeavor in conjunction with the Veterans Health Administration to collect publicly available socioeconomic and environmental determinants of health statistics in the US. In this manuscript, we describe a social and environmental determinants of health (SEDH) datasets repository, data curation documentation, and a pipeline framework for data generation; This effort started in 2020, when we began constructing a scalable pipeline to automate the download, extraction, preparation, analysis, and production of datasets. These datasets have been made available to the VHA and may be shared upon agreement with collaborating organizations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

FAIR Framework for Physics-Inspired Artificial Intelligence in High Energy Physics (Final Report)

The FAIR4HEP project was a collaboration between Argonne National Laboratory, University of Illinois Urbana-Champaign, Massachusetts Institute of Technology, University of Minnesota, and University of California San Diego funded by the US Department of Energy, Office of Science, Office of Advanced Scientific Research (ASCR) from 2020 to 2024. The primary focus of the FAIR4HEP project was to advance our understanding of the relationship between data and artificial intelligence (AI) models by exploring relationships among them through the development of findable, accessible, interoperable, and reusable (FAIR) frameworks. Using high-energy physics (HEP) as the science driver, this project developed a FAIR framework to advance our understanding of AI, provide new insights to apply AI techniques, and provide an environment where novel approaches to AI can be explored. This final report summarizes the accomplishments of the University of Illinois group.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

A Scientist-in-the-Loop Data Analytics Framework for Intelligent Simulation Model Tuning and Validation

This project developed a scientist-in-the-loop data analytics framework for intelligent simulation model tuning and validation, targeting the Weather Research and Forecasting (WRF) model and its solar energy variant, WRF-Solar-BNL. Domain experts, such as climate scientists, depend on large-scale numerical simulations for knowledge discovery and decision-making, yet the complexity of parameter tuning and the disconnect between automated optimization and domain expertise pose significant challenges. We extended an interactive visual analytics framework that enables domain experts to observe and intervene in the computational steering process by identifying disagreements between the simulation model, surrogate model, and the expert’s domain knowledge. Using Bayesian Optimization with Gaussian Process Regression as the surrogate model, our system allows users to probe parameter relationships, analyze correlation patterns, and adjust tuning parameters in real time. We developed use cases for solar irradiance forecasting through sustained collaboration with Brookhaven National Laboratory, resolving critical model configuration challenges and achieving meaningful reductions in prediction error. The project supported one PhD student, one MS student, and eight undergraduate students across three Data Science Capstone projects, resulting in one master’s thesis.

Dasgupta, Aritra [New Jersey Institute of Technolo↗
NASA NTRS1990

High rate information systems - Architectural trends in support of the interdisciplinary investigator

Data systems requirements in the Earth Observing System (EOS) Space Station Freedom (SSF) eras indicate increasing data volume, increased discipline interplay, higher complexity and broader data integration and interpretation. A response to the needs of the interdisciplinary investigator is proposed, considering the increasing complexity and rising costs of scientific investigation. The EOS Data Information System, conceived to be a widely distributed system with reliable communication links between central processing and the science user community, is described. Details are provided on information architecture, system models, intelligent data management of large complex databases, and standards for archiving ancillary data, using a research library, a laboratory and collaboration services.

Handley, Thomas H., Jr.↗
NASA NTRS1997

Computational Tools and Facilities for the Next-Generation Analysis and Design Environment

This document contains presentations from the joint UVA/NASA Workshop on Computational Tools and Facilities for the Next-Generation Analysis and Design Environment held at the Virginia Consortium of Engineering and Science Universities in Hampton, Virginia on September 17-18, 1996. The presentations focused on the computational tools and facilities for analysis and design of engineering systems, including, real-time simulations, immersive systems, collaborative engineering environment, Web-based tools and interactive media for technical training. Workshop attendees represented NASA, commercial software developers, the aerospace industry, government labs, and academia. The workshop objectives were to assess the level of maturity of a number of computational tools and facilities and their potential for application to the next-generation integrated design environment.

Noor, Ahmed K.↗
NASA NTRS1997

Testing the Pairs-Reflection Model with X-Ray Spectral Variability and X-Ray Properties of Complete Samples of Radio-Selected BL Lacertae Objects

This grant was awarded to Dr. C. Megan Urry of the Space Telescope Science Institute in response to two successful ADP proposals to use archival Ginga and Rosat X-ray data for 'Testing the Pairs-Reflection model with X-Ray Spectral Variability' (in collaboration with Paola Grandi, now at the University of Rome) and 'X-Ray Properties of Complete Samples of Radio-Selected BL Lacertae Objects' (in collaboration with then-graduate student Rita Sambruna, now a post-doc at Goddard Space Flight Center). In addition, post-docs Joseph Pesce and Elena Pian, and graduate student Matthew O'Dowd, have worked on several aspects of these projects. The grant was originally awarded on 3/01/94; this report covers the full period, through May 1997. We have completed our project on the X-ray properties of radio-selected BL Lacs.

Urry, C. Megan↗
NASA NTRS2000

The Tropical Rainfall Measuring (TRMM) - What Have We Learned and What Does the Future Hold?

Rainfall is important in the hydrological cycle and to the lives and welfare of humans. In addition to being a life-giving resource, rainfall processes also plays a crucial role in the dynamics of the global atmospheric circulation. Three-fourths of the energy that drives the atmospheric wind circulation comes from the latent heat released by tropical precipitation. It varies greatly in space and time. The rain-producing cloud systems may last several hours or days. Their dimensions range from 10 km to several hundred km. This makes it difficult to incorporate rainfall directly large-scale weather and climate models. Until the end of 1997, precipitation in the global tropics was not known to within a factor of two. Regarding "global warming", the various large-scale models differed among themselves in the predicted magnitude of the warming and in the expected regional effects of these temperature and moisture changes. The Tropical Rainfall Measuring Mission (TRMM) satellite has yielded important interim results related to rainfall observations, data assimilation and model forecast skills when rainfall data is assimilated. This talk will summarize where the TRMM science team is with regards to answering some of these important scientific challenges, as well as discuss the future Global Precipitation Mission which will provide 3 hourly rainfall coverage and offers some unique collaborative potential for NOAA and NASA.

Kummerow, C.↗
NASA NTRS2002

Clouds and Water Vapor in the Climate System and Radiative Transfer in Clear Air and Cirrus Clouds in the Tropics

Research supported under this grant was aimed at attacking unanswered scientific questions that lie at the intersection of radiation, dynamics, chemistry, and climate. Considerable emphasis was placed on scientific collaboration and the innovative development of instruments required to address these issues. Specific questions include water vapor distribution in the tropical troposphere, atmospheric radiation, thin cirrus clouds, stratosphere-troposphere exchange, and correlative science with satellite observations.

Anderson, James G.↗
NASA NTRS2002

The Mars Exploration Rover/Collaborative Information Portal

Astrology has long argued that the alignment of the planets governs human affairs. Science usually scoffs at this. There is, however, an important exception: sending spacecraft for planetary exploration. In late May and early June, 2003, Mars will be in position for Earth launch. Two Mars Exploration Rovers (MER) will rocket towards the red planet. The rovers will perform a series of geological and meteorological experiments, seeking to examine geological evidence for water and conditions once favorable for life. Back on earth, a small army of surface operations staff will work to keep the rovers running, sending directions for each day's operations and receiving the files encoding the outputs of the Rover's six instruments. (Mars is twenty light minutes from Earth. The rovers must be robots.) The fundamental purpose of the project is, after all, Science. Scientists have experiments they want to run. Ideally, scientists want to be immediately notified when the data products of their experiments have been received, so that they can examine their data and (collaboratively) deduce results. Mars is an unpredictable environment. We may issue commands to the rovers but there is considerable uncertainty in how the commands will be executed and whether what the rovers sense will be worthy of further pursuit. The steps of what is, to a scientist, conceptually an individual experiment may be scattered over a large number of activities. While the scientific staff has an overall strategic idea of what it would like to accomplish, activities are planned daily. The data and surprises of the previous day need to be integrated into the negotiations for the next day's activities, all synchronized to a schedule of transmission windows . Negotiations is the operative term, as different scientists want the resources to run possibly incompatible experiments. Many meetings plan each day's activities.

Walton, Joan↗