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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Enhanced Monte Carlo Simulation of the Voxel Phantom Lattice Submersed in a Contaminated Air Environment

External dose coefficient calculations reported for submersions in semi-infinite clouds, as in the Environmental Protection Agency: Federal Guidance Report 12, assume a person standing on the ground submerged in a radioactive cloud. In the scope of the work presented here, Oak Ridge National Laboratory's Center for Radiation Protection Knowledge has computed dose coefficients for monoenergetic photons, electrons, and positrons for worker exposures in three rooms of finite sizes representing an office, laboratory, and warehouse. In the process of simulating these exposures, International Commission on Radiological Protection (ICRP) Publication 110 reference adult male and female voxel phantom lattices were placed in the rooms filled with contaminated air. It was apparent that additional simulations were need to treat the non-tissue voxels surrounding the phantoms as containing the contaminated air. Dose coefficients for three room sizes representing an office, laboratory, and warehouse were computed. The coefficients for electrons exhibit little dependence on room size for most energies. However, for organs within the range of electron transport, the dose from source activity within the non-tissue voxels of the lattice surrounding the phantom becomes increasingly important. The photon dose coefficients vary based on room size because of longer mean free paths. It is important to include the air surrounding the voxel phantom within the voxel lattice in the calculations, when simulating a voxel phantom submersed in air for source particle energies below 200-300 keV, otherwise, the organ dose coefficient would be underestimated. Organ and effective dose coefficients for each gender, energy, and room size will be tabulated on the Oak Ridge National Laboratory - Center for Radiation Protection Knowledge website: http://ornl.gov/crpk.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Can the United States Maintain Its Leadership in High-Performance Computing? - A report from the ASCAC Subcommittee on American Competitiveness and Innovation to the ASCR Office

The United States (U.S.) is no longer the unambiguous leader in the vitally important field of high performance computing (HPC). Japan, the European Union (EU), and China have fielded systems that are on par with our fastest supercomputers. The supply chain for everything from semiconductors to scientific software is globally distributed. Yet our economic future and security depend critically on our ability to innovate faster than our competitors, and the speed of innovation depends increasingly on large-scale computational science and engineering and thus HPC. How should the United States respond to this challenge? This report seeks to initiate a new and potentially transformative national discussion on this vital question. The Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR) program is well-positioned to make informed, targeted decisions about where the United States should cooperate and where it should compete in the global market for scientific exploration and discovery. By setting its sights on problems critical to our nation and the world, by establishing productive new collaborations, and by making strategic investments, ASCR can restore and maintain U.S. scientific leadership in the critical areas described in this report while strengthening our research infrastructure and training a large, diverse cohort of scientists. In doing so, ASCR and its scientists will pave the way for a secure and prosperous future for America. For more than 30 years, the ASCR program has provided the HPC and networking capabilities and expertise needed to support DOE’s mission to advance the national, economic, and energy security of the United States. The program now faces the challenge of developing and deploying the next generation of HPC systems and technologies, as well as supporting the application of HPC and artificial intelligence (AI) technologies to a wide range of scientific and engineering research problems. Through its research and development efforts, the ASCR program must also advance the state of the art in HPC and accelerate the pace of scientific discovery and technological innovation. Fulfilling this promise will require significantly increased investments, as well as innovative policies and programs. This subcommittee is aware that we are making recommendations and calls for action at a time when federal resources are limited. We understand that a wide range of competing priorities must be balanced by the nation’s leaders and that there is a need to leverage resources in new ways and seek efficiencies in facilities and operations. However, we must not let these realities limit our imagination or silence our advocacy. The ASCR program is a key part of the U.S. research infrastructure and an important component of economic growth and U.S. competitiveness. ASCR has a responsibility to pursue its mission, including advanced scientific computing, applications of AI technologies, and the required advanced research facilities, with determination and enthusiasm. To fulfill the scientific enterprise’s responsibility to the nation, the ASCR program must not only develop and publish a clear vision with an associated list of goals, priorities, and recommendations but also demonstrate scientific leadership by consistently securing long-term funding. This will allow the program to build on its achievements to date, to realize its ambitious vision, and to make lasting contributions to the field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Heterolytic Hydrogen Activation: Understanding Support Effects in Water–Gas Shift, Hydrodeoxygenation, and CO Oxidation Catalysis

Identifying the role of oxide supports in transition metal catalysis is critical toward our understanding of heterogeneous catalysis. The water-gas shift (WGS) reaction is a prototypical example where oxide support dictates catalytic activity, yet the cause for this remains uncertain. Herein, we show that a single descriptor—the equilibrium constant for hydroxyl formation—relates the WGS turnover frequency across disparate oxide supports. The dissimilar equilibrium constant, or oxophilicity, between early and late transition metals exemplify the utility of metal-support interfacial sites to circumvent adsorption-energy scaling restrictions, thereby providing bifunctional gains for the WGS reaction class. In relation, the equilibrium constant for hydroxyl formation is equivalent to the equilibrium constant for the formal heterolytic dissociation of hydrogen, and therefore, reflects the ability of the metal-support interface to participate in hydrogen heterolysis. The ubiquitous coexistence, yet divergent chemical behavior of homo- and heterolytically activated hydrogen renders oxide support identity central toward our understanding of hydrogenation catalysis. This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences and performed at the Environmental Molecular Sciences Laboratory in (EMSL), which is a DOE Office of Science User Facility located at the Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle. Computational resources were provided by a user proposal at the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility. N.N. would like to thank Oliver Y. Gutierrez for critical feedback during the final stage of manuscript preparation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts

In a combined experimental and first-principles density functional theory (DFT) study, benzene steam reforming (BSR) over MgAl 2 O 4 supported Rh and Ir catalysts was investigated. Experimentally, it has been found that both highly dispersed Rh and Ir clusters (1-2 nm) on the MgAl 2 O 4 spinel support are stable during the BSR in the temperature range of 700-850°C. Compared to the Ir/MgAl 2 O 4 catalyst, the Rh/MgAl 2 O 4 catalyst is more active with higher benzene turnover frequency and conversion. At typical steam conditions with the steam-to-carbon ratio > 12, the benzene conversion is only a weak function of the H 2 O concentration in the feed. This suggests that the initial benzene decomposition step rather than the benzene adsorption is most likely the rate-determined step in BSR over supported Rh and Ir catalysts. In order to understand the differences between the two catalysts, we followed with a comparative DFT study of initial benzene decomposition pathways over two representative model systems for each supported metal (Rh and Ir) catalysts. A periodic terrace (111) surface and an amorphous 50-atom metal cluster with a diameter of 1.0 nm were used to represent the two supported model catalysts under low and high dispersion conditions. Our DFT results show that the decreasing catalyst particle size enhances the benzene decomposition on supported Rh catalysts by lowering both C-C and C-H bond scission. The activation barriers of the C-C and the C-H bond scission decrease from 1.60 and 1.61 eV on the Rh(111) surface to 1.34 and 1.26 eV on the Rh50 cluster. For supported Ir catalysts, the decreasing particle size only affects the C-C scission. The activation barrier of the C-C scission of benzene decreases from 1.60 eV on the Ir(111) surface to 1.35 eV on the Ir50 cluster while the barriers of the C-H scission are practically the same. The experimentally measured higher BSR activity on the supported highly dispersed Rh catalyst can be rationalized by the thermodynamic limitation for the very first C-C bond scission of benzene on the small Ir50 catalyst. The C-C bond scission of benzene on the small Ir50 catalyst is highly endothermic although the barrier is competitive with the barriers of both the C-C and the C-H bond-breakings on the small Rh50 catalyst. The calculations also imply that, for the supported Rh catalysts the C-C and C-H bond scissions are competitive, independently of the Rh cluster sizes. After the initial dissociation step via either the C-C or the C-H bond scission, the C-H bond breaking seems to be more favorable rather than the C-C bond breaking on the larger Rh terrace surface. This work was financially supported by the United States Department of Energy’s Office of Biomass Program’s. Computing time was granted by a user project at the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Molecular Simulation of the Catalytic Regeneration of n BuLi through a Hydrometalation Route

Efficient regeneration of organolithium compounds is a challenging aspect in the process of novel organometathetical catalytic cycles. A new method for Mg production from seawater has been proposed that capitalizes on the rich chemistry of Grignard reagents. Based on a 3-step catalytic cycle with Cp2MClL catalyst (M=Ti, Zr and L select organic ligands), it requires the regeneration of nBuLi. The potential of the proposed approach is evaluated with density functional theory based molecular simulations. The results reveal that the high affinity of Li towards Cl and N results in the formation of alkanes, and the strong coupling of catalyst and BuLi leads to catalyst deactivation. To improve its catalytic performance, we proposed the use of a diamine co-catalyst and a modified catalyst with a ligand that does not contain N, which would help release BuLi from the vicinity of the catalyst. Ab inito molecular dynamics simulations at 298 K in explicit solvent (THF) were used to estimate the Gibb’s free energetics and equilibrium constants obtained from the vibrational density of states. The results show a marked improvement in the free-energetics with lower barriers towards the completion of the catalytic cycle and suppression of de-activation channels. M.-S. L. and B. P. M. were supported by the US Department of Energy (DOE), Advanced Research Projects Agency for Energy performed at the Pacific Northwest National Laboratory (PNNL). V.-A. G. and R. R. were supported by DOE, Office of Science, Office of Basic Energy Sciences-CGBS Catalysis Program. Computational resources were provided by PNNL Research Computing Cluster and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.

Lee, Mal-Soon (ORCID:000000016851177X)↗
DOE OSTI2019

Collaborative Computing Center (C3)

High Performance Computing (HPC) compliments theory and informs experimental processes in support of NE programs Big Data Analytics capabilities aid in the discovery of science-relevant relationships in data The C520 staff is made up of 19 Staff – Engineering, Basic Sciences, Computer Science, Statistics, Data Science, Technology Computer Computing Hardware Operations include: Falcon is fully utilized with an average 3X over subscription of waiting jobs over the past year Lemhi recently deployed in Feb 2019 Sawtooth procurement underway with Fall 2019 delivery 509 HPC accounts, lab, industry, university users 1.2 PB disk storage, 1.0 PB scratch storage, 0.8 PB disaster recovery storage Collaborative Computing Center nearing completion with approximately 200 staff -- Office space and 200 racks -- Data Center space for computer equipment

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1984

A user view of office automation or the integrated workstation

Central data bases are useful only if they are kept up to date and easily accessible in an interactive (query) mode rather than in monthly reports that may be out of date and must be searched by hand. The concepts of automatic data capture, data base management and query languages require good communications and readily available work stations to be useful. The minimal necessary work station is a personal computer which can be an important office tool if connected into other office machines and properly integrated into an office system. It has a great deal of flexibility and can often be tailored to suit the tastes, work habits and requirements of the user. Unlike dumb terminals, there is less tendency to saturate a central computer, since its free standing capabilities are available after down loading a selection of data. The PC also permits the sharing of many other facilities, like larger computing power, sophisticated graphics programs, laser printers and communications. It can provide rapid access to common data bases able to provide more up to date information than printed reports. Portable computers can access the same familiar office facilities from anywhere in the world where a telephone connection can be made.

Schmerling, E. R.↗
DOE OSTI2013

High Performance Computing and Storage Requirements for Biological and Environmental Research Target 2017

The National Energy Research Scientific Computing Center (NERSC) is the primary computing center for the DOE Office of Science, serving approximately 4,500 users working on some 650 projects that involve nearly 600 codes in a wide variety of scientific disciplines. In addition to large-­scale computing and storage resources NERSC provides support and expertise that help scientists make efficient use of its systems. The latest review revealed several key requirements, in addition to achieving its goal of characterizing BER computing and storage needs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Large Scale Computing and Storage Requirements for Basic Energy Sciences: Target 2017. Report of the NERSC Requirements Review Conducted October 8–9, 2013, Gathersburg, MD

The National Energy Research Scientific Computing Center (NERSC) is the primary computing center for the DOE Office of Science, serving approximately 5,000 users working on some 700 projects that involve nearly 600 codes in a wide variety of scientific disciplines. In addition to large-scale computing and storage resources NERSC provides support and expertise that help scientists make efficient use of its systems. The latest review revealed several key requirements, in addition to achieving its goal of characterizing BES computing and storage needs. high-level findings are: 1) Scientists will need access to significantly more computational and storage resources to achieve their goalds and reach BES research objectives; 2) Users will need assistance from NERSC to prepare for Cori (NERSC-8) and follow-on manycore systems; 3) Research teams need to run complex jobs of many different types and scales; 4) BES is a leader in innovative use of HPC and requires a diverse set of resources and services from NERSC; and 5) BES facilities need computational analysis and data storage resources beyond what they can provide. This report expands upon these key points and add others. The results are based upon representative samples, called "case studies," of the needs of science teams within BES. The case study topics were selected by the NERSC meeting coordinators and BES program managers to represent the BES production computing workload. Prepared by BES workshop participants, the case studies contain a summary of science goals, methods of solution, current and future computing requirements, and special software and support needs. Also included are strategies for computing in the highly parallel "many-core" environment that is expected to dominate HPC architectures over the next few years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

The promotional effects of cesium promoter on higher alcohol synthesis from syngas over cesium-promoted Cu/ZnO/Al2O3 catalysts

In this study, the promotional effects of cesium promoter on higher alcohol (C2+OH) synthesis from syngas over Cs-Cu/ZnO/Al2O3 catalysts were investigated using a combined experimental and theoretical density functional theory (DFT) calculation method. In the presence of cesium, the C2+OH productivity increases from 77.1 g•kgcat-1•h-1 to 157.3 g•kgcat-1•h-1 at 583 K due to the enhancement of the initial C–C bond formation. Detailed analysis of chain growth probabilities (CGPs) confirms that initial C–C bond formation is the rate-determining step in the temperature range of 543-583 K. Addition of cesium promoter significantly increases the productivities of 2-methyl-1-propanol, while the CGPs values (C3* to 2-methyl-C3*) is almost unaffected. With the assistance of cesium promoter, the CGPs of the initial C–C bond formation step (C1* to C2*) could be increased from 0.13 to 0.25 at 583 K. DFT calculations indicate that the initial C–C bond formation is mainly contributed by the HCO+HCO coupling reaction over the ZnCu(211) model surface. In the presence of the Cs2O, the stabilities of key reaction intermediates such as HCO and H2CO are enhanced which facilitates both HCO+HCO and HCO+H2CO coupling reaction steps with lower activation barriers over the Cs2O-ZnCu(211) surface. The promotional effects of cesium on the C2+OH productivity are also benefited from the competitive CH+HCO coupling reaction over CH hydrogenation that leads to lower alkane formation. In addition, Bader charge analysis suggests that the presence of cesium ions would facilitate the nucleophilic reaction between HCO and H2CO for initial C–C bond formation. This work was supported by the National Natural Science Foundation of China (No. 91545114 and No. 91545203). We appreciate the joint PhD scholarship support from the China Scholarship Council. The authors would also like to thank the support from Collaborative Innovation Center of Chemistry for Energy Materials (2011-iChEM). DM was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences. Computing time was granted by the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL). EMSL is a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by DOE’s Office of Biological and Environmental Research. PNNL is a multiprogram national laboratory operated for DOE by Battelle Memorial Institute. We also appreciate the support from Sinochem Quanzhou Petrochemical Co. Ltd.

cesium↗
NASA NTRS2004

Emergency Response Manual

Safety and security is very important at NASA. The Security Management and Safeguards Office goal is ensure safety and security for all NASA Lewis and Plum Brook Station visitors and workers. The office protects against theft, sabotage, malicious damage, espionage, and other threats or acts of violence. There are three types of security at NASA: physical, IT, and personnel. IT is concerned with sensitive and classified information and computers. Physical security includes the officers who check visitors and workers in and patrol the facility. Personnel security is concerned with background checks during hiring. During my internship, I met people from and gained knowledge about all three types of security. I primarily worked with Dr. Richard Soppet in physical security. During my experience with physical security, I observed and worked with many aspects of it. I attended various security meetings at both NASA Lewis and Plum Brook. The meetings were about homeland security and other improvements that will be made to both facilities. I also spent time with a locksmith. The locksmith makes copies of keys and unlocks doors for people who need them. I rode around in a security vehicle with an officer as he patrolled. I also observed the officer make a search of a visitor s vehicle. All visitors vehicles are searched upon entering NASA. I spent time and observed in the dispatch office. The officer answers calls and sends out officers when needed. The officer also monitors the security cameras. My primary task was completing an emergency response manual. This manual would assist local law enforcement and fire agencies in case of an emergency. The manual has pictures and descriptions of the buildings. It also contains the information about hazards inside of the buildings. This information will be very helpul to law enforcement so that when called upon during an emergency, they will not create an even bigger problem with collateral damage.

Barnett, Traci M.↗
NASA NTRS2003

Designing Facilities for Collaborative Operations

A methodology for designing operational facilities for collaboration by multiple experts has begun to take shape as an outgrowth of a project to design such facilities for scientific operations of the planned 2003 Mars Exploration Rover (MER) mission. The methodology could also be applicable to the design of military "situation rooms" and other facilities for terrestrial missions. It was recognized in this project that modern mission operations depend heavily upon the collaborative use of computers. It was further recognized that tests have shown that layout of a facility exerts a dramatic effect on the efficiency and endurance of the operations staff. The facility designs (for example, see figure) and the methodology developed during the project reflect this recognition. One element of the methodology is a metric, called effective capacity, that was created for use in evaluating proposed MER operational facilities and may also be useful for evaluating other collaboration spaces, including meeting rooms and military situation rooms. The effective capacity of a facility is defined as the number of people in the facility who can be meaningfully engaged in its operations. A person is considered to be meaningfully engaged if the person can (1) see, hear, and communicate with everyone else present; (2) see the material under discussion (typically data on a piece of paper, computer monitor, or projection screen); and (3) provide input to the product under development by the group. The effective capacity of a facility is less than the number of people that can physically fit in the facility. For example, a typical office that contains a desktop computer has an effective capacity of .4, while a small conference room that contains a projection screen has an effective capacity of around 10. Little or no benefit would be derived from allowing the number of persons in an operational facility to exceed its effective capacity: At best, the operations staff would be underutilized; at worst, operational performance would deteriorate. Elements of this methodology were applied to the design of three operations facilities for a series of rover field tests. These tests were observed by human-factors researchers and their conclusions are being used to refine and extend the methodology to be used in the final design of the MER operations facility. Further work is underway to evaluate the use of personal digital assistant (PDA) units as portable input interfaces and communication devices in future mission operations facilities. A PDA equipped for wireless communication and Ethernet, Bluetooth, or another networking technology would cost less than a complete computer system, and would enable a collaborator to communicate electronically with computers and with other collaborators while moving freely within the virtual environment created by a shared immersive graphical display.

Norris, Jeffrey↗
DOE OSTI2025

Quantum Computing Technology Roadmaps and Capability Assessment for Scientific Computing - An analysis of use cases from the NERSC workload

The National Energy Research Scientific Computing Center (NERSC), as the high-performance computing (HPC) facility for the Department of Energy’s Office of Science, recognizes the essential role of quantum computing in its future mission. In this report, we analyze the NERSC workload and identify materials science, quantum chemistry, and high-energy physics as the science domains and application areas that stand to benefit most from quantum computers. These domains jointly make up over 50% of the current NERSC production workload, which is illustrative of the impact quantum computing could have on NERSC’s mission going forward. We perform an extensive literature review and determine the quantum resources required to solve classically intractable problems within these science domains. This review also shows that the quantum resources required have consistently decreased over time due to algorithmic improvements and a deeper understanding of the problems. At the same time, public technology roadmaps from a collection of ten quantum computing companies predict a dramatic increase in capabilities over the next five to ten years. Our analysis reveals a significant overlap emerging in this time frame between the technological capabilities and the algorithmic requirements in these three scientific domains. We anticipate that the execution time of large-scale quantum workflows will become a major performance parameter and propose a simple metric, the Sustained Quantum System Performance (SQSP), to compare system-level performance and throughput for a heterogeneous workload.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

SciDAC's Earth System Grid Center for Enabling Technologies Semiannual Progress Report October 1, 2010 through March 31, 2011

This report summarizes work carried out by the Earth System Grid Center for Enabling Technologies (ESG-CET) from October 1, 2010 through March 31, 2011. It discusses ESG-CET highlights for the reporting period, overall progress, period goals, and collaborations, and lists papers and presentations. To learn more about our project and to find previous reports, please visit the ESG-CET Web sites: http://esg-pcmdi.llnl.gov/ and/or https://wiki.ucar.edu/display/esgcet/Home. This report will be forwarded to managers in the Department of Energy (DOE) Scientific Discovery through Advanced Computing (SciDAC) program and the Office of Biological and Environmental Research (OBER), as well as national and international collaborators and stakeholders (e.g., those involved in the Coupled Model Intercomparison Project, phase 5 (CMIP5) for the Intergovernmental Panel on Climate Change (IPCC) 5th Assessment Report (AR5); the Community Earth System Model (CESM); the Climate Science Computational End Station (CCES); SciDAC II: A Scalable and Extensible Earth System Model for Climate Change Science; the North American Regional Climate Change Assessment Program (NARCCAP); the Atmospheric Radiation Measurement (ARM) program; the National Aeronautics and Space Administration (NASA), the National Oceanic and Atmospheric Administration (NOAA)), and also to researchers working on a variety of other climate model and observation evaluation activities. The ESG-CET executive committee consists of Dean N. Williams, Lawrence Livermore National Laboratory (LLNL); Ian Foster, Argonne National Laboratory (ANL); and Don Middleton, National Center for Atmospheric Research (NCAR). The ESG-CET team is a group of researchers and scientists with diverse domain knowledge, whose home institutions include eight laboratories and two universities: ANL, Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), LLNL, NASA/Jet Propulsion Laboratory (JPL), NCAR, Oak Ridge National Laboratory (ORNL), Pacific Marine Environmental Laboratory (PMEL)/NOAA, Rensselaer Polytechnic Institute (RPI), and University of Southern California, Information Sciences Institute (USC/ISI). All ESG-CET work is accomplished under DOE open-source guidelines and in close collaboration with the project's stakeholders, domain researchers, and scientists. Through the ESG project, the ESG-CET team has developed and delivered a production environment for climate data from multiple climate model sources (e.g., CMIP (IPCC), CESM, ocean model data (e.g., Parallel Ocean Program), observation data (e.g., Atmospheric Infrared Sounder, Microwave Limb Sounder), and analysis and visualization tools) that serves a worldwide climate research community. Data holdings are distributed across multiple sites including LANL, LBNL, LLNL, NCAR, and ORNL as well as unfunded partners sites such as the Australian National University (ANU) National Computational Infrastructure (NCI), the British Atmospheric Data Center (BADC), the Geophysical Fluid Dynamics Laboratory/NOAA, the Max Planck Institute for Meteorology (MPI-M), the German Climate Computing Centre (DKRZ), and NASA/JPL. As we transition from development activities to production and operations, the ESG-CET team is tasked with making data available to all users who want to understand it, process it, extract value from it, visualize it, and/or communicate it to others. This ongoing effort is extremely large and complex, but it will be incredibly valuable for building 'science gateways' to critical climate resources (such as CESM, CMIP5, ARM, NARCCAP, Atmospheric Infrared Sounder (AIRS), etc.) for processing the next IPCC assessment report. Continued ESG progress will result in a production-scale system that will empower scientists to attempt new and exciting data exchanges, which could ultimately lead to breakthrough climate science discoveries.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Management and Storage of Scientific Data

Scientific discoveries rely heavily on efficient access, search, and management of massive data sets. Data management technologies have, for decades, provided foundational capabilities for scientific computing. Just as storage, input/output (I/O), and data management have been fundamental to simulation-based science for many years, so too are capable data-management technologies key to the success of today’s scientific workflows utilizing data intensive and machine learning (ML) techniques. The Department of Energy, Office of Science, Advanced Scientific Computing Research (ASCR) program has invested broadly in data-management research focused on high-performance computing (HPC) systems, from parallel file systems that store data to application software that makes these systems more productive. Still, advances in technology combined with growing diversity of supported science strongly motivate continued investment in this area. In January 2022, ASCR convened a workshop to identify priority research directions in the area of data management for high-performance and scientific computing. Attendees were challenged to identify promising approaches that would support the breadth of the DOE mission, including the explosion of artificial intelligence (AI) uses and the growing needs of experimental and observational science. Technological and science drivers were identified and considered as they relate to key aspects of data management such as interfaces, architectural design, and FAIR principles (Findable, Accessible, Interoperable, and Reusable). The thoughts of the workshop participants were distilled into a set of four priority research directions with the potential for high impact on DOE science. These research directions are summarized in the following pages.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2019

Aurora: Argonne’s Next-Generation Exascale Supercomputer

Argonne National Laboratory’s next-generation supercomputer, Aurora, will be one of the world’s first exascale systems when it arrives in 2021. The exascale supercomputer, developed in partnership with Intel and Cray, will dramatically accelerate scientific discovery and usher in new technological capabilities, furthering the United States’ scientific leadership position globally. Aurora will be housed at the Argonne Leadership Computing Facility, a U.S. Department of Energy Office of Science User Facility and a premier source of world-class computing resources for open science research since 2006.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1991

NSI customer service representatives and user support office: NASA Science Internet

The NASA Science Internet, (NSI) was established in 1987 to provide NASA's Offices of Space Science and Applications (OSSA) missions with transparent wide-area data connectivity to NASA's researchers, computational resources, and databases. The NSI Office at NASA/Ames Research Center has the lead responsibility for implementing a total, open networking program to serve the OSSA community. NSI is a full-service communications provider whose services include science network planning, network engineering, applications development, network operations, and network information center/user support services. NSI's mission is to provide reliable high-speed communications to the NASA science community. To this end, the NSI Office manages and operates the NASA Science Internet, a multiprotocol network currently supporting both DECnet and TCP/IP protocols. NSI utilizes state-of-the-art network technology to meet its customers' requirements. THe NASA Science Internet interconnects with other national networks including the National Science Foundation's NSFNET, the Department of Energy's ESnet, and the Department of Defense's MILNET. NSI also has international connections to Japan, Australia, New Zealand, Chile, and several European countries. NSI cooperates with other government agencies as well as academic and commercial organizations to implement networking technologies which foster interoperability, improve reliability and performance, increase security and control, and expedite migration to the OSI protocols.

Source record↗