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Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope

From neutron user principal investigator: We kindly request the public release of three neutron imaging datasets through ONCat. All datasets were collected from two forensic specimens, B12W and M8N, sectioned from zinc-filled steel-wire sockets recovered from the collapsed Arecibo Telescope. The dataset titled “Neutron radiographs of B12W and M8N socket sections of the Arecibo telescope” contains normalized two-dimensional (2D) neutron radiographs of the specimens, showing the geometry and spatial distribution of the steel wires embedded within the zinc matrix, as well as internal features such as voids and cracks. The dataset titled “Neutron computed tomography of B12W and M8N socket sections of the Arecibo telescope” contains normalized 2D neutron projection images acquired over a range of specimen rotation angles for one selected region of each specimen. These projection images were used to reconstruct three-dimensional (3D) tomographic volumes that reveal the embedded-wire geometry and internal defects. The dataset titled “Bragg edge imaging (BEI) of B12W and M8N socket sections of the Arecibo telescope” contains six time-of-flight (TOF) neutron imaging datasets, three from each specimen, acquired at regions of interest selected based on the radiographs. The spatially resolved 2D TOF images show the zinc matrix and embedded steel wires, and the wavelength-dependent neutron transmission data were used to characterize crystallographic texture within the zinc. All components and their condition are in the public domain as they are the property of the National Science Foundation (NSF). The neutron imaging data, part geometries, and detailed forensic information have been widely published in the Arecibo Telescope Collapse Forensic Report by Thornton Tomasetti Engineers and others (NASA report and NASEM report).

Bilheux, Hassina↗

Washington Play Fairway Analysis - Analysis of High Precision GPS Time Series and Strain Rates for the Cascade Range

Global Positioning System (GPS) time series from the National Science Foundation (NSF) Earthscope's Plate Boundary Observatory (PBO) and Central Washington University's Pacific Northwest Geodetic Array (PANGA). GPS station velocities were used to infer strain rates using the "splines in tension" method. Strain rates were derived separately for subduction zone locking at depth and block rotation near the surface within crustal block boundaries.

15 GEOTHERMAL ENERGY↗

WHONDRS River Corridor Sediment and Water Geochemistry and In Situ Sensor Data from Machine-Learning-Informed Sites across the Contiguous United States (v6)

This dataset supports a broader study examining hyporheic zone respiration rates to improve predictive models at a contiguous United States (CONUS) scale. The CONUS-Scale Model-Sample Study (CM) was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the CONUS. New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Sampling began in April 2022 and ended in October 2023. In addition to the widely distributed CONUS sites, a more spatially focused sampling occurred in the Yakima River Basin, WA in summer 2022. Data from this more spatially intensive sampling occurred under the label “Second Spatial Study (SSS)” and were also included in the machine learning models. Other data types collected from SSS that were not part of CM were published in a separate data package (https://data.ess-dive.lbl.gov/view/doi:10.15485/1969566). This data package was originally published in February 2023. It was updated in June 2023 (v2; new and modified files); December 2023 (v3; new and modified files); June 2024 (v4; new and modified files); April 2024 (v5; new and modified files); and September 2025 (v6; modified files). See the change history section in the readme for more details. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset is comprised of two folders of field photos and videos, one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) international generic sample number (IGSN) mapping file; (6) field protocols; (7) a subfolder with sample data; and (8) a subfolder with sensor data. The sample data subfolder contains (1) surface water and sediment dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) surface water and sediment total nitrogen data and averages; (3) surface water major cations and anions and averages; (4) sediment grain size data; (5) sediment iron (II) data and averages; (6) wet sediment mass, dry sediment mass, water mass, and wet sediment volume in incubation and sediment ICR vials; (7) sediment incubation respiration rate data and averages; (8) normalized respiration rate data and averages; (9) methods codes; (10) sediment specific surface area; (11) sediment percent carbon and nitrogen; (12) sediment gravimetric moisture and averages; (15) sediment X-ray diffraction (XRD) data; (16) sediment adenosine triphosphate (ATP) and averages; (17) a subfolder with sediment incubation respiration data, scripts, and plots; (18) surface water and sediment FTICR methods; and (19) a subfolder of 9.4 Tesla (9.4T) FTICR-MS data. This folder contains five subfolders, one containing the sediment .xml data files, one containing the water .xml files, one containing the sediment CoreMS output files, one containing the water CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS).The sensor data subfolder contains (1) a subfolder with miniDOT dissolved oxygen and temperature data and plots; (2) miniDOT dissolved oxygen and temperature summary data; and (3) miniDOT installation methods. All files are .csv, .pdf, .R, .xml, .d, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, .png, .mov, or .mp4. CORRECTION: Carbon and nitrogen content are reported as percentages. The current column headers "01395_C_percent_per_mg" and "01397_N_percent_per_mg" are incorrect. These should read "01395_C_percent" and "01397_N_percent" and will be corrected in the next version of this data package. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗

Machine learning model inputs, outputs, and scripts associated with “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions” (Malhotra et al., in prep). This effort was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the contiguous United States (CONUS). New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Associated sediment and water geochemistry and in situ sensor data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775. This data package is associated with two GitHub repositories found at https://github.com/parallelworks/dynamic-learning-rivers and https://github.com/WHONDRS-Hub/ICON-ModEx_Open_Manuscript. In addition to this readme, this data package also includes two file-level metadata (FLMD) files that describes each file and two data dictionaries (DD) that describe all column/row headers and variable definitions. This data package consists of two main folders (1) dynamic-learning-rivers and (2) ICON-ModEx_Open_Manuscript which contain snapshots of the associated GitHub repositories. The input data, output data, and machine learning models used to guide sampling locations are within dynamic-learning-rivers. The folder is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning (ML) models trained on the data in “input_data”; (3) “examples” contains files for direct experimentation with the machine learning model, including scripts for setting up “hindcast” run; (4) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; and (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please see the top-level README.md in the GitHub repository for more details on the automation. The scripts and data used to create figures in the manuscript are within ICON-ModEx_Open_Manuscript. The folder is organized into four folders which contain the scripts, data, and pdf for each figure. Within the “fig-model-score-evolution” folder, there is a folder called “intermediate_branch_data” which contains some intermediate files pulled from dynamic-learning-rivers and reorganized to easily integrate into the workflows. NOTE: THIS FOLDER INCLUDES THE FILES AT THE POINT OF PAPER SUBMISSION. IT WILL BE UPDATED ONCE THE PAPER IS ACCEPTED WITH ANY REVISIONS AND WILL INCLUDE A DD/FLMD AT THAT POINT. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗

AmeriFlux US-Jo2 Jornada Experimental Range Mixed Shrubland

This is the AmeriFlux version of the carbon flux data for the site US-Jo2 Jornada Experimental Range Mixed Shrubland. Site Description - The study area is in a mixed shrub-dominated portion of the San Andres Mountain piedmont, along the southeastern boundary of the Jornada Experimental Range (JER) in southern New Mexico, USA. The JER was established in 1912 as a response of scientis and landowner to the shrub enchroachment and loss of grasses due to extended grazing during the late 1800s, fire and climate change. JER has been a NSF LTER site since 1981.The study site is a small watershed (4.67 ha) in an alluvial slope or bajada, with three major areas (north-, south- and west-facing hillslopes) with low to moderate slopes (∼0–6°) with a mean slope of 2.6°, while the channel banks and propagating channel heads have higher slopes (∼15–25°). The site is charactetized by a high bare soil coverage (∼66%), ∼28% of mixed shrubs coverage and a low coverage of grass (∼4%) and weeds (∼2%).

Vivoni, Enrique R.↗

AmeriFlux FLUXNET-1F US-Jo2 Jornada Experimental Range Mixed Shrubland

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-Jo2 Jornada Experimental Range Mixed Shrubland. This is the FLUXNET version of the carbon flux data for the site US-Jo2 Jornada Experimental Range Mixed Shrubland produced by applying the standard ONEFlux (1F) software. Site Description - The study area is in a mixed shrub-dominated portion of the San Andres Mountain piedmont, along the southeastern boundary of the Jornada Experimental Range (JER) in southern New Mexico, USA. The JER was established in 1912 as a response of scientis and landowner to the shrub enchroachment and loss of grasses due to extended grazing during the late 1800s, fire and climate change. JER has been a NSF LTER site since 1981.The study site is a small watershed (4.67 ha) in an alluvial slope or bajada, with three major areas (north-, south- and west-facing hillslopes) with low to moderate slopes (∼0–6°) with a mean slope of 2.6°, while the channel banks and propagating channel heads have higher slopes (∼15–25°). The site is charactetized by a high bare soil coverage (∼66%), ∼28% of mixed shrubs coverage and a low coverage of grass (∼4%) and weeds (∼2%).

Vivoni, Enrique R.↗

Beam loss modeling and mitigation due to intra-beam stripping

Intra-Beam Stripping (IBS) is a critical beam loss mechanism in high-intensity H- linacs and presents a significant limitation to increasing beam power. This work presents a computational framework to evaluate and mitigate IBS-induced beam loss along the Spallation Neutron Source (SNS) LINAC. Our calculation is based on an analytic theory and involves evaluation of a 9D integral using the Monte-Carlo technique. We first benchmarked our calculations against simplified, analytically solvable cases. We then applied our algorithm to Gaussian bunches with a known probability density function (PDF). We next expanded our algorithm to arbitrary bunch distributions using the Neural Spline Flow (NSF) models trained on PyORBIT tracking data. In the future, we plan to validate our algorithm experimentally and apply it to design IBS mitigation strategies.

Nln, Shivam [ORNL]↗

NID Copper Sample Analysis

The current focal point of the nuclear physics program at PNNL is the MAJORANA DEMONSTRATOR, and the follow-on Tonne-Scale experiment, a large array of ultra-low background high-purity germanium detectors, enriched in 76Ge, designed to search for zero-neutrino double-beta decay (0νββ). This experiment requires the use of germanium isotopically enriched in 76Ge. The DEMONSTRATOR will utilize 76Ge from Russia, but for the Tonne-Scale experiment it is hoped that an alternate technology under development at Nonlinear Ion Dynamics (NID) will be a viable, US-based, lower-cost source of separated material. Samples of separated material from NID require analysis to determine the isotopic distribution and impurities. The MAJORANA DEMONSTRATOR is a DOE and NSF funded project with a major science impact. DOE is funding NID through an SBIR grant for development of their separation technology for application to the Tonne-Scale experiment. The Environmental Molecular Sciences facility (EMSL), a DOE user facility at PNNL, has the required mass spectroscopy instruments for making these isotopic measurements that are essential to the quality assurance for the MAJORANA DEMONSTRATOR and for the development of the future separation technology required for the Tonne-Scale experiment. A sample of isotopically separated copper was provided by NID to PNNL for isotopic analysis as a test of the NID technology. The results of that analysis are reported here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

ESG-CET Final Progress Title

Drawing to a close after five years of funding from DOE's ASCR and BER program offices, the SciDAC-2 project called the Earth System Grid (ESG) Center for Enabling Technologies has successfully established a new capability for serving data from distributed centers. The system enables users to access, analyze, and visualize data using a globally federated collection of networks, computers and software. The ESG software - now known as the Earth System Grid Federation (ESGF) - has attracted a broad developer base and has been widely adopted so that it is now being utilized in serving the most comprehensive multi-model climate data sets in the world. The system is used to support international climate model intercomparison activities as well as high profile U.S. DOE, NOAA, NASA, and NSF projects. It currently provides more than 25,000 users access to more than half a petabyte of climate data (from models and from observations) and has enabled over a 1,000 scientific publications.

54 ENVIRONMENTAL SCIENCES↗

The BigBOSS Experiment

BigBOSS will obtain observational constraints that will bear on three of the four 'science frontier' questions identified by the Astro2010 Cosmology and Fundamental Phyics Panel of the Decadal Survey: Why is the universe accelerating; what is dark matter and what are the properties of neutrinos? Indeed, the BigBOSS project was recommended for substantial immediate R and D support the PASAG report. The second highest ground-based priority from the Astro2010 Decadal Survey was the creation of a funding line within the NSF to support a 'Mid-Scale Innovations' program, and it used BigBOSS as a 'compelling' example for support. This choice was the result of the Decadal Survey's Program Priorization panels reviewing 29 mid-scale projects and recommending BigBOSS 'very highly'.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE-ER-46139-Phase II-Final-Report-Tritt-2011

This proposal emphasizes investigations of the thermal and electrical transport properties of new and novel solid-state materials, with the specific goal of achieving higher efficiency solid-state thermoelectric materials. This program will continue to build a very strong collaborative research effort between researchers at Oak Ridge National Laboratory (ONRL) and Clemson University. We propose three new faculty hires and major equipment purchases in order to further enhance our level of national recognition. We will be positioned for competition for major non-EPSCoR DOE and DOD funding (i.e. NSF-Materials Research Center) and able to address many other areas of DOE and national importance. Graduate and undergraduate students will be extensively involved in this project, spending significant time at ORNL, thus gaining important training and educational opportunities. We will also include an outreach program to bring in outside students and faculty. An External Advisory Board of distinguished scientists will provide oversight to the program.

30 DIRECT ENERGY CONVERSION↗

NID Copper Sample Analysis

The current focal point of the nuclear physics program at PNNL is the MAJORANA DEMONSTRATOR, and the follow-on Tonne-Scale experiment, a large array of ultra-low background high-purity germanium detectors, enriched in 76Ge, designed to search for zero-neutrino double-beta decay (0νββ). This experiment requires the use of germanium isotopically enriched in 76Ge. The MAJORANA DEMONSTRATOR is a DOE and NSF funded project with a major science impact. The DEMONSTRATOR will utilize 76Ge from Russia, but for the Tonne-Scale experiment it is hoped that an alternate technology, possibly one under development at Nonlinear Ion Dynamics (NID), will be a viable, US-based, lower-cost source of separated material. Samples of separated material from NID require analysis to determine the isotopic distribution and impurities. DOE is funding NID through an SBIR grant for development of their separation technology for application to the Tonne-Scale experiment. The Environmental Molecular Sciences facility (EMSL), a DOE user facility at PNNL, has the required mass spectroscopy instruments for making isotopic measurements that are essential to the quality assurance for the MAJORANA DEMONSTRATOR and for the development of the future separation technology required for the Tonne-Scale experiment. A sample of isotopically separated copper was provided by NID to PNNL in January 2011 for isotopic analysis as a test of the NID technology. The results of that analysis are reported here. A second sample of isotopically separated copper was provided by NID to PNNL in August 2011 for isotopic analysis as a test of the NID technology. The results of that analysis are also reported here.

copper isotopics↗

Oklahoma Center for High Energy Physics (OCHEP)

The DOE EPSCoR implementation grant, with the support from the State of Oklahoma and from the three universities, Oklahoma State University, University of Oklahoma and Langston University, resulted in establishing of the Oklahoma Center for High Energy Physics (OCHEP) in 2004. Currently, OCHEP continues to flourish as a vibrant hub for research in experimental and theoretical particle physics and an educational center in the State of Oklahoma. All goals of the original proposal were successfully accomplished. These include foun- dation of a new experimental particle physics group at OSU, the establishment of a Tier 2 computing facility for the Large Hadron Collider (LHC) and Tevatron data analysis at OU and organization of a vital particle physics research center in Oklahoma based on resources of the three universities. OSU has hired two tenure-track faculty members with initial support from the grant funds. Now both positions are supported through OSU budget. This new HEP Experimental Group at OSU has established itself as a full member of the Fermilab D0 Collaboration and LHC ATLAS Experiment and has secured external funds from the DOE and the NSF. These funds currently support 2 graduate students, 1 postdoctoral fellow, and 1 part-time engineer. The grant initiated creation of a Tier 2 computing facility at OU as part of the Southwest Tier 2 facility, and a permanent Research Scientist was hired at OU to maintain and run the facility. Permanent support for this position has now been provided through the OU university budget. OCHEP represents a successful model of cooperation of several universities, providing the establishment of critical mass of manpower, computing and hardware resources. This led to increasing Oklahoma's impact in all areas of HEP, theory, experiment, and computation. The Center personnel are involved in cutting edge research in experimental, theoretical, and computational aspects of High Energy Physics with the research areas ranging from the search for new phenomena at the Fermilab Tevatron and the CERN Large Hadron Collider to theoretical modeling, computer simulation, detector development and testing, and physics analysis. OCHEP faculty members participating on the D0 collaboration at the Fermilab Tevatron and on the ATLAS collaboration at the CERN LHC have made major impact on the Standard Model (SM) Higgs boson search, top quark studies, B physics studies, and measurements of Quantum Chromodynamics (QCD) phenomena. The OCHEP Grid computing facility consists of a large computer cluster which is playing a major role in data analysis and Monte Carlo productions for both the D0 and ATLAS experiments. Theoretical efforts are devoted to new ideas in Higgs bosons physics, extra dimensions, neutrino masses and oscillations, Grand Unified Theories, supersymmetric models, dark matter, and nonperturbative quantum field theory. Theory members are making major contributions to the understanding of phenomena being explored at the Tevatron and the LHC. They have proposed new models for Higgs bosons, and have suggested new signals for extra dimensions, and for the search of supersymmetric particles. During the seven year period when OCHEP was partially funded through the DOE EPSCoR implementation grant, OCHEP members published over 500 refereed journal articles and made over 200 invited presentations at major conferences. The Center is also involved in education and outreach activities by offering summer research programs for high school teachers and college students, and organizing summer workshops for high school teachers, sometimes coordinating with the Quarknet programs at OSU and OU. The details of the Center can be found in http://ochep.phy.okstate.edu.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A New Biology for the 21st Century; Ensuring the United States Leads the Coming Biology Revolution. Final committee report

In July, 2008, the National Institutes of Health (NIH), National Science Foundation (NSF), and Department of Energy (DOE) asked the National Research Council’s Board on Life Sciences to convene a committee to examine the current state of biological research in the United States and recommend how best to capitalize on recent technological and scientific advances that have allowed biologists to integrate biological research findings, collect and interpret vastly increased amounts of data, and predict the behavior of complex biological systems. From September 2008 through July of 2009, a committee of 16 experts from the fields of biology, engineering and computational science undertook to delineate those scientific and technological advances and come to a consensus on how the U.S. might best capitalize on them. This report, authored by the Committee on a New Biology for the 21st Century, describes the committee’s work and conclusions.

59 BASIC BIOLOGICAL SCIENCES↗

Control of New Kinetic Barriers & Design of Nanorods

The accomplishments of this project include three elements. The first element directly relates to the focus of this project. Specifically, we have determined the three-dimensional Ehrlich-Schwoebel barriers, with and without surfactants, and two manuscripts in preparation; references refer to the list of journal publications. Further, we have discovered a characteristic length scale - the dimension of atomic islands bounded by multiple-layer surface steps. This discovery has made it possible to understand scientifically why nanorods synthesis is possible at all, will enable science-based design of nanorods, and may impact energy technology through nanomaterials design and synthesis. The second element relates to an exploration - synthesis of nanowires. This exploration is made possible through additional support of a Small Grant Exploratory Research from NSF. Through a combination of atomistic simulations, theories, and experiments, the PI and colleagues have made two contributions to the field. Specifically, they have revealed the physical reason why periodic twins develop during growth of SiC nanowires. Further, they have discovered that SiC nanowire films have an order-of-magnitude higher friction that their macroscopic counterpart, something that has never been reported before. The third elements relates to knowledge dissemination. The PI has co-edited (with Helena van Swygenhoven of PSI) an issue of MRS Bulletin, with the theme of Atomistic Simulations of Mechanics of Nanostructures, co-authored a review article in JOM, and authored a review paper in connection with a Banff workshop series co-sponsored by Canada, US, and Mexico.

36 MATERIALS SCIENCE↗

PMEL contributions to the collaboration: SCALING THE EARTH SYSTEM GRID TO PETASCALE DATA for the DOE SciDACs Earth System Grid Center for Enabling Technologies

Drawing to a close after five years of funding from DOE's ASCR and BER program offices, the SciDAC-2 project called the Earth System Grid (ESG) Center for Enabling Technologies has successfully established a new capability for serving data from distributed centers. The system enables users to access, analyze, and visualize data using a globally federated collection of networks, computers and software. The ESG software now known as the Earth System Grid Federation (ESGF) has attracted a broad developer base and has been widely adopted so that it is now being utilized in serving the most comprehensive multi-model climate data sets in the world. The system is used to support international climate model intercomparison activities as well as high profile U.S. DOE, NOAA, NASA, and NSF projects. It currently provides more than 25,000 users access to more than half a petabyte of climate data (from models and from observations) and has enabled over a 1,000 scientific publications.

54 ENVIRONMENTAL SCIENCES↗

Scientific Data Management Integrated Software Infrastructure Center (SDM/ISIC): Scientific Process Automation (SPA) (Final Report)

The KEPLER project has made a significant impact and established a sustained leadership in the field of scientific workflows. The open source KEPLER project started in 2003 when members of the SciDAC-SDM Center/SPA Team, sponsored by this DOE-funded project (DE-FC02-01ER25486) and members of the SEEK project (NSF/ITR awards DBI-0225674 and DBI-0533368) decided to collaborate and jointly develop a scientific workflow system based on the open source PTOLEMY II system (Ludäscher was a co-PI on both projects). In the first project phase, between 2001 and 2003, the SDSC team (Altintas, Ludäscher) worked closely with a domain scientist (Matt Coleman, LLNL) and created early versions of a Promoter Identification Workflow (PIW). Towards the end of that period, the open source PTOLEMY II system was adopted by SciDAC-SDM and SEEK as the basis for a general scientific workflow system and problem-solving environment to design and execute scientific workflows, giving rise to Kepler. Once started through SciDAC-SDM and SEEK, the KEPLER leadership team was able to attract further support from funding agencies including from DOE (as part of SciDAC-2), NSF, NIH, and the Gordon and Betty Moore Foundation. Important advances to KEPLER were made by the SciDAC/SDM-SPA team during the report period (2001–2007), in particular by the SDSC team (and after Ludäscher's move) the UC Davis team, including (i) research and development of the workflow infrastructure, (ii) library (actor) development, and (iii) development of concrete scientific workflows, in collaboration with scientists. Years later, the KEPLER system was listed as one of the prominent “Big Data” research outcomes of DOE in the White House Big Data Factsheet, announced as part of the White House Big Data press release.

97 MATHEMATICS AND COMPUTING↗