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DOE OSTI2025

Files and scripts to support manuscript Needham et al. Canopy Gradients of Respiration

This dataset includes the parameter files, relevant output files, and scripts to perform analysis with Jupyter notebooks that support the manuscript Needham et al 2025 “Canopy Gradients of Respiration Drive Plant Carbon Budgets and Leaf Area Index.” We add functionality to the Functionally Assembled Terrestrial Ecosystem Simulator (FATES) to allow flexible vertical gradients of leaf maintenance respiration (Rdark) and maximum carboxylation rate (Vcmax) through the canopy. We test the sensitivity of FATES to canopy gradients in Rdark, both in global simulations to assess broad scale impacts on leaf area index (LAI) and vegetation carbon, and in single site simulations where we assess impacts on plant functional type (PFT) competitive dynamics. Parameter files are netcdf files that can be converted to human readable .cdl files using NCO tools. Analysis scripts are Jupyter notebook files. These can be opened and run using the open source Jupyter notebook software. Model outputs are netcdf files.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

AI ATAC 1: An Evaluation of Prominent Commercial Malware Detectors

This work presents an evaluation of six prominent commercial endpoint malware detectors, a network malware detector, and a file-conviction algorithm from a cyber technology vendor. The evaluation was administered as the first of the Artificial I ntelligence Applications t o Autonomous Cybersecurity (AI ATAC) prize challenges, funded by / completed in service of the US Navy. The experiment employed 100K files (50/50% benign/malicious) with a stratified distribution of file types, including ~1K zero-day program executables (increasing experiment size two orders of magnitude over previous work). We present an evaluation process of delivering a file to a fresh virtual machine donning the detection technology, waiting 90s to allow static detection, then executing the file and waiting another period for dynamic detection; this allows greater fidelity in the observational data than previous experiments, in particular, resource and time-to-detection statistics. To execute all 800K trials (100K files × 8 tools), a software framework is designed to choreograph the experiment into an automated, time-synced, and reproducible workflow with substantial parallelization. Software with base classes for this framework are provided. A cost-benefit model was configured to integrate the tools’ detection statistics into a comparable quantity by simulating costs of use. This provides a ranking methodology for cyber competitions and a lens for reasoning about the varied statistical results. The results provide insights on state of commercial malware detection.

Bridges, Robert↗

DOE OSTI2015

SU-E-T-61: A Practical Process for Fabricating Passive Scatter Proton Beam Modulation Compensation Filters Using 3D Printing

Purpose: The purpose of this project was to devise a practical fabrication process for passive scatter proton beam compensation filters (CF) that is competitive in time, cost and effort using 3D printing. Methods: DICOM compensator filter files for a proton beam were generated by our Eclipse (Varian, Inc.) treatment planning system. The compensator thickness specifications were extracted with in-house software written in Matlab (MathWorks, Inc.) code and written to a text file which could be read by the Rhinoceros 5, computer-aided design (CAD) package (Robert McNeel and Associates), which subsequently generated a smoothed model in a STereoLithographic also known as a Standard Tesselation Language file (STL). The model in the STL file was subsequently refined using Netfabb software and then converted to printing instructions using Cura. version 15.02.1. for our 3D printer. The Airwolf3D, model HD2x, fused filament fabrication (FFF) 3D printer (Airwolf3D.com) was used for our fabrication system with a print speed of 150mm per second. It can print in over 22 different plastic filament materials in a build volume of 11” x 8” x 12”. We choose ABS plastic to print the 3D model of the imprint for our CFs. Results: Prints of the CF could be performed at a print speed of 70mm per second. The time to print the 3D topology for the CF for the 14 cm diameter snout of our Mevion 250 proton accelerator was less than 3 hours. The printed model is intended to subsequently be used as a mold to imprint a molten wax cylindrical to form the compensation after cooling. The whole process should be performed for a typical 3 beam treatment plan within a day. Conclusion: Use of 3D printing is practical and can be used to print a 3D model of a CF within a few hours.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2012

Techno-Economics for Conversion of Lignocellulosic Biomass to Ethanol by Indirect Gasification and Mixed Alcohol Synthesis

This techno-economic study investigates the production of ethanol and a higher alcohols coproduct by conversion of lignocelluosic biomass to syngas via indirect gasification followed by gas-to-liquids synthesis over a precommercial heterogeneous catalyst. The design specifies a processing capacity of 2,205 dry U.S. tons (2,000 dry metric tonnes) of woody biomass per day and incorporates 2012 research targets from NREL and other sources for technologies that will facilitate the future commercial production of cost-competitive ethanol. Major processes include indirect steam gasification, syngas cleanup, and catalytic synthesis of mixed alcohols, and ancillary processes include feed handling and drying, alcohol separation, steam and power generation, cooling water, and other operations support utilities. The design and analysis is based on research at NREL, other national laboratories, and The Dow Chemical Company, and it incorporates commercial technologies, process modeling using Aspen Plus software, equipment cost estimation, and discounted cash flow analysis. The design considers the economics of ethanol production assuming successful achievement of internal research targets and nth-plant costs and financing. The design yields 83.8 gallons of ethanol and 10.1 gallons of higher-molecular-weight alcohols per U.S. ton of biomass feedstock. A rigorous sensitivity analysis captures uncertainties in costs and plant performance.

09 BIOMASS FUELS↗

NASA NTRS1992

A timely rationale for space exploration

Space exploration is shown to be useful for enhancing a country's education, technology, and economic competitiveness. Technologies required for the Space Exploration Initiative are compared to emerging technologies identified by the U.S. Department of Commerce. The impact of previous space ventures on specific technologies are illustrated with examples such as miniaturized electronics, computers and software, and high-strength materials. The case for educational advancement as a by-product of space exploration is made by discussing the high-level requirements of the programs and describing the inspirational effect of space exploration on young students. Invigorating space exploration is argued to generate near- and long-term economic opportunities for key sectors of the national economy by means of technology transfer, space-resource utilization, and the commercialization of space.

Peterson, Douglas D.↗

NASA NTRS1991

Cost modelling of fault-tolerant software

Costs of a simplex or single-version system are compared with fault-tolerant software systems including N-version programming (NVP), recovery block (RB), and consensus recovery block (CRB). Assuming that failures are independent, CRB followed by RB are found to be the most cost-justifiable fault-tolerant techniques. NVP is not competitive with the other two methods in terms of costs.

Mcallister, D. F.↗

NASA NTRS2008

Binary Colloidal Alloy Test-5: Compete

The Binary Colloidal Alloy Test - 5: Compete (BCAT-5-Compete) investigation will photograph andomized colloidal samples onboard the International Space Station (ISS) to determine their resulting structure over time. The use of EarthKAM software and hardware will allow the scientists to capture the kinetics (evolution) of their samples, as well as the final equilibrium state of each sample. BCAT-5-Compete will utilize samples 6 - 8 in the BCAT-5 hardware to study the competition between phase separation and crystallization, which is important in the manufacture of plastics and other materials.

Frisken, Barbara J.↗

NASA NTRS2012

NASA InterCenter Collaboration Increases ROI

Funding for National Aeronautics and Space Administration (NASA) space mission operations is tighter than ever in the current environment of federal government deficit reductions. Conventional wisdom would expect this environment to drive increasing competition between NASA centers for the limited available funds. However, recent inter-center activities at the Huntsville Operations Support Center (HOSC) at NASA's Marshall Space Flight Center emphasize collaboration rather than competition and demonstrate the value of partnerships to increase the return on shrinking investments. These efforts cover a variety of activities and potential returns. To facilitate sharing data from test and verification through operations without levying requirements on data format or software tools, the HOSC is working with multiple centers on an evolutionary path toward a distributed data architecture and archive. The approach reduces the required investment by allowing the partners to reuse their existing formats and tools, while facilitating gone ]stop h user visibility into and controlled access to the full complement of data regardless of user or data location. The HOSC is also working on two activities to promote sharing operations implementations and leveraging the experts and expertise across multiple NASA sites. In one, the use of Consultative Committee for Space Data Systems (CCSDS) standards for the message abstraction layer provides an interoperability layer on top of existing ground data system communication architectures. This allows missions to select the most appropriate solutions for their requirements with a minimal investment in rehosting the components in a coherent operational environment. The other emphasizes shared tools and increased remote access to minimize travel for tests and critical activities and reduce the floor space required for a dedicated operations center. This paper summarizes these and other inter-center collaboration activities at the HOSC and the benefits that each can bring, not just to the participants, but to the broader operations community.

Lankford, Kimberly↗

NASA NTRS1990

Next generation VLSI tools

This paper focuses on what features would be useful in VLSI Computer Aided Design Tools and Systems to be used in the next five to ten years. Examples of current design tasks will be used to emphasize the areas where new or expanded VLSI CAD tools are needed. To provide a basis for projecting the future of VLSI tools, a brief history of the evolution of VLSI design software and hardware platforms is presented. The role of design methodology is considered with respect to the anticipated scale of future VLSI design projects. Future requirements of design verification and manufacturing testing are projected based on the challenge of surviving in a competitive market. Examples of VLSI tools reflect the author's involvement on VLSI design teams developing integrated circuits for disk memory and other computer peripherals for the last eight years.

Gibson, J.↗

DOE OSTI2017

Quantum Testbeds Stakeholder Workshop (QTSW) Report meeting purpose and agenda.

Quantum computing (QC) is a promising early-stage technology with the potential to provide scientific computing capabilities far beyond what is possible with even an Exascale computer in specific problems of relevance to the Office of Science. These include (but are not limited to) materials modeling, molecular dynamics, and quantum chromodynamics. However, commercial QC systems are not yet available and the technical maturity of current QC hardware, software, algorithms, and systems integration is woefully incomplete. Thus, there is a significant opportunity for DOE to define the technology building blocks, and solve the system integration issues to enable a revolutionary tool. Once realized, QC will have world changing impact on economic competitiveness, the scientific enterprise, and citizen well-being. Prior to this workshop, DOE / Office of Advanced Scientific Computing Research (ASCR) hosted a workshop in 2015 to explore QC scientific applications. The goal of that workshop was to assess the viability of QC technologies to meet the computational requirements in support of DOE’s science and energy mission and to identify the potential impact of these technologies.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2016

Mechanical Prototyping and Manufacturing Internship

The internship was located at the Johnson Space Center (JSC) Innovation Design Center (IDC), which is a facility where the JSC workforce can meet and conduct hands-on innovative design, fabrication, evaluation, and testing of ideas and concepts relevant to NASA's mission. The tasks of the internship included mechanical prototyping design and manufacturing projects in service of research and development as well as assisting the users of the IDC in completing their manufacturing projects. The first project was to manufacture hatch mechanisms for a team in the Systems Engineering and Project Advancement Program (SETMAP) hexacopter competition. These mechanisms were intended to improve the performance of the servomotors and offer an access point that would also seal to prevent cross-contamination. I also assisted other teams as they were constructing and modifying their hexacopters. The success of this competition demonstrated a proof of concept for aerial reconnaissance and sample return to be potentially used in future NASA missions. I also worked with Dr. Kumar Krishen to prototype an improved thermos and a novel, portable solar array. Computer-aided design (CAD) software was used to model the parts for both of these projects. Then, 3D printing as well as conventional techniques were used to produce the parts. These prototypes were then subjected to trials to determine the success of the designs. The solar array is intended to work in a cluster that is easy to set up and take down and doesn't require powered servomechanisms. It could be used terrestrially in areas not serviced by power grids. Both projects improve planetary exploration capabilities to future astronauts. Other projects included manufacturing custom rail brackets for EG-2, assisting engineers working on underwater instrument and tool cases for the NEEMO project, and helping to create mock-up parts for Space Center Houston. The use of the IDC enabled efficient completion of these projects at significantly reduced cost. I acquired and improved manufacturing and prototyping skills during my tour including learning about a CAD (Computer-Aided Design) program called Creo (Creo Parametric; design software), gaining valuable conventional machining experience with lathes, CNC (Computer Numerical Control) milling machines and various other tools, and improving my engineering project communication and collaboration skills. The internship also allowed me to better understand operations at NASA. I plan to work in the aerospace industry or do academic research benefitting space science and exploration, and this internship experience will enable me to have insight into manufacturing processes for research and development.

Grenfell, Peter↗

NASA NTRS2004

Tree-mendous Timber Evaluation

Funded and administered by NASA, the Affiliated Research Center (ARC) program transfers geospatial technologies from the Space Agency and participating universities to commercial companies, non-profit and trade organizations, and tribal governments. The origins of the ARC program date back to 1988, when NASA's Stennis Space Center initiated the Visiting Investigator Program to bring industry closer to spatial information technologies. The success of this trial program led to an expansion into the ARC program, whose goal is to enhance competitiveness of U.S. industries through more efficient use of remote sensing and related technologies. NASA's ARC program served as the foundation for the development of International Hardwood Resources, which then grew into Falcon Informatics with the acquisition of a technology from a European software company and a change of business models. Doylestown, Pennsylvania-based Falcon Informatics is now a world-leading information services company that combines in-depth timber industry experience with state-of-the-art software to serve the needs of national governments, international paper companies, and timber-investment management organizations.

Source record↗

DOE OSTI2023

Wind Energy Accomplishments and Year-End Performance Report: Fiscal Year 2023

As the United States' largest source of renewable energy, wind is already playing a vital role in the nation's shift to electricity generated from sustainable resources. Scientists, engineers, and analysts at the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL) are propelling our country closer to this clean energy future with new efficient, reliable, and cost-competitive wind technologies and deployment strategies. In Fiscal Year 2023 (FY 2023), NREL received national acclaim for recent wind technology breakthroughs, applauded sustained decades of progress in wind energy research, and heralded new initiatives to support the next generation of wind development. This report and NREL's achievements of the last year set the stage for innovative research to come. Two NREL software innovations used to assess wind technology options were recognized with R&D 100 Awards. The Renewable Energy Potential (reV) model helps planners, developers, and researchers calculate wind energy capacity, generation, and cost for specific facilities, fleets and scenarios. NREL's Simulation and Emulation for Advanced Systems validates transmission and distribution solutions to minimize implementation risks. Both of these tools can be applied to a range of renewable solutions to cut costs and improve the reliability of systems in even the most remote locations. The laboratory commemorated landmark anniversaries for wind energy research facilities and programs managed by NREL. The National Wind Technology Center (NWTC) celebrated 30 years as a world-class hub for renewable energy research. An important component of the NWTC on NREL's Flatirons Campus, the one-of-a-kind 7-megawatt (MW) Controllable Grid Interface wind energy research apparatus, turned 10 this year. The Collegiate Wind Competition completed its tenth annual competition in May 2023. Six years after the grand challenges in wind energy science were first compiled, NREL brought together more than 100 wind energy experts from 15 countries to revisit the field's most pressing research needs. Other key new research initiatives examined ways to simultaneously address the needs for skilled wind energy workers and equitable job opportunities. NREL released the first national-level report evaluating offshore wind industry workforce gaps and ways to build a large, diverse pool of job candidates. The lab also co-hosted the International Partnering Forum's Offshore Wind Workforce Summit as part of its ongoing efforts to address the special challenges of that industry sector. NREL research and development (R&D) for the DOE Wind Energy Technologies Office (WETO) continues to build momentum in its efforts to combat climate change, create clean energy jobs, and promote energy justice. This report provides more detail on these top achievements and other accomplishments made by NREL and its partners during FY 2023 (between Oct. 1, 2022, and Sept. 30, 2023).

accomplishments↗

DOE OSTI2017

R&D to Market Success: BTO-Supported Technologies Commercialized from 2010-2015

Technology commercialization plays an essential role in almost every facet of the U.S. economy. It spurs private sector funding that supports innovative breakthroughs, drives growth through increased productivity and product development, increases American competitiveness, and creates domestic jobs. The BTO Technology Commercialization report is an annual publication offering the latest information on successfully commercialized technologies resulting in part from BTO’s research partnerships. This report defines a “commercialized technology” as a process, technique, design, machine, tool, material, or software that was developed with funds provided at least in part by BTO, and that has resulted in domestic sales or is in use in the U.S. This definition also applies to open-source software products developed with support from BTO, all of which are currently distributed freely but are actively used for commercial purposes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2014

Phase 1 Development Report for the SESSA Toolkit.

The Site Exploitation System for Situational Awareness ( SESSA ) tool kit , developed by Sandia National Laboratories (SNL) , is a comprehensive de cision support system for crime scene data acquisition and Sensitive Site Exploitation (SSE). SESSA is an outgrowth of another SNL developed decision support system , the Building R estoration Operations Optimization Model (BROOM), a hardware/software solution for data acquisition, data management, and data analysis. SESSA was designed to meet forensic crime scene needs as defined by the DoD's Military Criminal Investigation Organiza tion (MCIO) . SESSA is a very comprehensive toolki t with a considerable amount of database information managed through a Microsoft SQL (Structured Query Language) database engine, a Geographical Information System (GIS) engine that provides comprehensive m apping capabilities, as well as a an intuitive Graphical User Interface (GUI) . An electronic sketch pad module is included. The system also has the ability to efficiently generate necessary forms for forensic crime scene investigations (e.g., evidence submittal, laboratory requests, and scene notes). SESSA allows the user to capture photos on site, and can read and generate ba rcode labels that limit transcription errors. SESSA runs on PC computers running Windows 7, but is optimized for touch - screen tablet computers running Windows for ease of use at crime scenes and on SSE deployments. A prototype system for 3 - dimensional (3 D) mapping and measur e ments was also developed to complement the SESSA software. The mapping system employs a visual/ depth sensor that captures data to create 3D visualizations of an interior space and to make distance measurements with centimeter - level a ccuracy. Output of this 3D Model Builder module provides a virtual 3D %22walk - through%22 of a crime scene. The 3D mapping system is much less expensive and easier to use than competitive systems. This document covers the basic installation and operation of th e SESSA tool kit in order to give the user enough information to start using the tool kit . SESSA is currently a prototype system and this documentation covers the initial release of the tool kit . Funding for SESSA was provided by the Department of Defense (D oD), Assistant Secretary of Defense for Research and Engineering (ASD(R&E)) Rapid Fielding (RF) organization. The project was managed by the Defense Forensic Science Center (DFSC) , formerly known as the U.S. Army Criminal Investigation Laboratory (USACIL) . ACKNOWLEDGEMENTS The authors wish to acknowledge the funding support for the development of the Site Exploitation System for Situational Awareness (SESSA) toolkit from the Department of Defense (DoD), Assistant Secretary of Defense for Research and Engineering (ASD(R&E)) Rapid Fielding (RF) organization. The project was managed by the Defense Forensic Science Center (DFSC) , formerly known as the U.S. Army Criminal Investigation Laboratory (USACIL). Special thanks to Mr. Garold Warner, of DFSC, who served as the Project Manager. Individuals that worked on the design, functional attributes, algorithm development, system arc hitecture, and software programming include: Robert Knowlton, Brad Melton, Robert Anderson, and Wendy Amai.

Knowlton, Robert G.↗

DOE OSTI2025

Fast and robust strategies for large-scale mixed-integer SCOPF

This project develops scalable, computationally efficient algorithms to solve realistic large-scale power system optimization problems, including systems with more than 8,000 buses, as part of a larger series of competitions run by ARPA-E. These problems are critical because the secure and reliable operation of the power grid is becoming increasingly challenging, especially under conditions of increased uncertainty and variability. The economic feasibility of our methods is high, given that they are purely software-based solutions designed to operate power grids more efficiently. The technical effectiveness balances heuristics and approximations to provide a trade-off between speed and accuracy.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

The Origins of Matter on Near-Exascale Supercomputing

This LDRD addressed one of the central questions in physics today: the lack of antimatter relative to matter in the universe. If antimatter and matter existed in equal amounts they would have annihilated into radiation and we would not exist today. DOE is funding experiments to investigate processes that could lead to lepton number violation and the resulting neutrino-less double beta decay (0nbb) signal that may be observed (lepton number is a property of elementary particles similar to electric charge and lepton number violation would explain the matter-antimatter imbalance). However, even if the 0nbb decay is detected in these experiments, the physics mechanism that violates lepton number would not be known, as there are several candidates. Determining the appropriate mechanism from the experimental data requires theoretical calculations. Theoretical effort in the field has focused on long-range 0nbb decay mechanisms associated with the exchange of light neutrinos between two nucleons. An equally important set of mechanisms are associated with the exchange of heavy particles and short-range physics, including the exchange of massive Majorana neutrinos. Calculating the event rate for 0nbb decays for candidate theories involving heavy particle exchange requires large-scale Lattice simulations of the underlying fundamental theory of Quantum Chromodynamics (QCD). We have performed these simulations on the LLNL supercomputers and have calculated the necessary matrix elements of short-range operators that arise from the exchange of heavy mediators that contribute to 0nbb decay via the leading pion exchange diagrams. Our published results can now be used as input to effective field theory calculations to calculate the 0nbb decay rate for the nuclei involved in the various experimental detectors. In the process of this work we entered the 2018 Gordon Bell Prize competition (the highest prize in scientific supercomputing) with our innovative and highly optimized code and methods and were selected as one of the six international finalists. During this effort we helped with the bring-up of the new LLNL Sierra and Lassen supercomputers by identifying hardware and software problems. Aiming towards the next step of this research, involving the sub-leading nucleon-nucleon direct vertex, we have developed algorithms and codes that will play a significant role in future Lattice QCD calculations involving nucleon-nucleon interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Anharmonic contribution to the stabilization of Mg(OH) 2 from first principles

Geometrical and vibrational characterization of magnesium hydroxide was performed using density functional theory. Four possible crystal symmetries were explored: P$\bar{3}$ (No. 147, point group -3), C2/m (No. 12, point group 2), P3m1 (No. 156, point group 3m) and P$\bar{3}$m1 (No. 164, point group -3m) which are the currently accepted geometries found in the literature. While a lot of work has been performed on Mg(OH) 2 , in particular for the PP$\bar{3}$m1 phase, there is still a debate on the observed ground state crystal structure and the anharmonic effects of the OH vibrations on the stabilization of the crystal structure. In particular, the stable positions of hydrogen are not yet defined precisely, which have implications in the crystal symmetry, the vibrational excitations, and the thermal stability. Previous work has assigned the P$\bar{3}$m1 polymorph as the low energy phase, but it has also proposed that hydrogens are disordered and they could move from their symmetric position in the P$\bar{3}$m1 structure towards P$\bar{3}$. Here, we examine the stability of the proposed phases by using different descriptors. We compare the XRD patterns with reported experimental results, and a fair agreement is found. While harmonic vibrational analysis shows that most phases have imaginary modes at 0 K, anharmonic vibrational analysis indicates that at room temperature only the C2/m phase is stabilized, whereas at higher temperatures, other phases become thermally competitive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗