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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A matter of quantum voltages

Voltages inside matter are relevant to crystallization, materials science, biology, catalysis, and aqueous chemistry. The variation of voltages in matter can be measured by experiment, however, modern supercomputers allow the calculation of accurate quantum voltages with spatial resolutions of bulk systems well beyond what can currently be measured provided a sufficient level of theory is employed. Of particular interest is the Mean Inner Potential (V{sub o}) – the spatial average of these quantum voltages referenced to the vacuum. Here we establish a protocol to reliably evaluate V{sub o} from quantum calculations. Voltages are very sensitive to the distribution of electrons and provide metrics to understand interactions in condensed phases. In the present study, we find excellent agreement with measurements of V{sub o} for vitrified water and salt crystals and demonstrate the impact of covalent and ionic bonding as well as intermolecular/atomic interactions. Certain aspects in this regard are highlighted making use of simple model systems/approximations. Furthermore, we predict V{sub o} as well as the fluctuations of these voltages in aqueous NaCl electrolytes and characterize the changes in their behavior as the resolution increases below the size of atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for D{sub e} = − 16.1 ± 0.1 kcal/mol and for D{sub 0} = − 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of −14.22 ± 0.12 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

X-ray diffraction measurements of liquid water are reported at pressures up to 360 MPa corresponding to a density of 0.0373 molecules per Å{sup 3}. The measurements were conducted at a spatial resolution corresponding to Q{sub max} = 16 Å{sup −1}. The method of data analysis and measurement in this study follows the earlier benchmark results reported for water under ambient conditions having a density of 0.0333 molecules per Å{sup 3} and Q{sub max} = 20 Å{sup −1} [J. Chem. Phys. 138, 074506 (2013)] and at 70 °C having a density of 0.0327 molecules per Å{sup 3} and Q{sub max} = 20 Å{sup −1} [J. Chem. Phys. 141, 214507 (2014)]. The structure of water is very different at these three different T and P state points and thus they provide the basis for evaluating the fidelity of molecular simulation. Measurements show that at 360 MPa, the 4 waters residing in the region between 2.3 and 3 Å are nearly unchanged: the peak position, shape, and coordination number are nearly identical to their values under ambient conditions. However, in the region above 3 Å, large structural changes occur with the collapse of the well-defined 2nd shell and shifting of higher shells to shorter distances. The measured structure is compared to simulated structure using intermolecular potentials described by both first-principles methods (revPBE-D3) and classical potentials (TIP4P/2005, MB-pol, and mW). The DFT-based, revPBE-D3, method and the many-body empirical potential model, MB-pol, provide the best overall representation of the ambient, high-temperature, and high-pressure data. The revPBE-D3, MB-pol, and the TIP4P/2005 models capture the densification mechanism, whereby the non-bonded 5th nearest neighbor molecule, which partially encroaches the 1st shell at ambient pressure, is pushed further into the local tetrahedral arrangement at higher pressures by the more distant molecules filling the void space in the network between the 1st and 2nd shells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study

Grand Canonical Monte Carlo (GCMC) simulations were carried out to study the equilibrium adsorption concentration of methanol and water in all-silica zeolite BEA over the wide temperature and pressure ranges. For both water and methanol, their adsorptive capacity increases with increasing pressure and decreasing temperature. The onset of methanol adsorption occurs at much lower pressures than water adsorption at all temperatures. Our GCMC simulation results also indicate that the adsorption isotherms of methanol exhibit a gradual change with pressure while water adsorption shows a sharp first-order phase transition at low temperatures. To explore the effects of Si/Al ratio on adsorption, a series of GCMC simulations of water and methanol adsorption in zeolites HBEA with Si/Al=7, 15, 31, 63 were performed. As the Si/Al ratio decreases, the onsets of both water and methanol adsorption dramatically shift to lower pressures. The type V isotherm obtained for water adsorption in hydrophobic BEA progressively changes to type I isotherm with decreasing Si/Al ratio in hydrophilic HBEA. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2012

Making Data Prefetch Smarter: Adaptive Prefetching on POWER7

Hardware data prefetch engines are integral parts of many general purpose server-class microprocessors in the eld to- day. Some prefetch engines allow the user to change some of their parameters. The prefetcher, however, is usually enabled in a default conguration during system bring-up and dynamic reconguration of the prefetch engine is not an autonomic feature of current machines. Conceptually, however, it is easy to infer that commonly used prefetch algorithms, when applied in a xed mode will not help per- formance in many cases. In fact, they may actually de- grade performance due to useless bus bandwidth consump- tion and cache pollution. In this paper, we present an adap- tive prefetch scheme that dynamically modies the prefetch settings in order to adapt to the workload requirements. We implement and evaluate adaptive prefetching in the con- text of an existing, commercial processor, namely the IBM POWER7. Our adaptive prefetch mechanism improves per- formance with respect to the default prefetch setting up to 2.7X and 30% for single-threaded and multiprogrammed workloads, respectively. Categories

Jimenez, Victor↗
DOE OSTI2012

Site Environmental Report for 2011, Volumes 1 & 2

The Site Environmental Report for 2011 summarizes Berkeley Lab’s environmental management performance, presents environmental monitoring results, and describes significant programs for calendar year (CY) 2011. Throughout this report, “Berkeley Lab” or “LBNL” refers both to (1) the multiprogram scientific facility the UC manages and operates on the 202-acre university-owned site located in the hills above the UC Berkeley campus, and the site itself, and (2) the UC as managing and operating contractor for Ernest Orlando Lawrence Berkeley National Laboratory. The report is separated into two volumes. Volume I is organized into an executive summary followed by six chapters that include an overview of LBNL, a discussion of its Environmental Management System (EMS), the status of environmental programs, summarized results from surveillance and monitoring activities, and quality assurance (QA) measures. Volume II contains individual data results from surveillance and monitoring activities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

A Framework for Adaptable Operating and Runtime Systems

The emergence of new classes of HPC systems where performance improvement is enabled by Moore’s Law for technology is manifest through multi-core-based architectures including specialized GPU structures. Operating systems were originally designed for control of uniprocessor systems. By the 1980s multiprogramming, virtual memory, and network interconnection were integral services incorporated as part of most modern computers. HPC operating systems were primarily derivatives of the Unix model with Linux dominating the Top-500 list. The use of Linux for commodity clusters was first pioneered by the NASA Beowulf Project. However, the rapid increase in number of cores to achieve performance gain through technology advances has exposed the limitations of POSIX general-purpose operating systems in scaling and efficiency. This project was undertaken through the leadership of Sandia National Laboratories and in partnership of the University of New Mexico to investigate the alternative of composable lightweight kernels on scalable HPC architectures to achieve superior performance for a wide range of applications. The use of composable operating systems is intended to provide a minimalist set of services specifically required by a given application to preclude overheads and operational uncertainties (“OS noise”) that have been demonstrated to degrade efficiency and operational consistency. This project was undertaken as an exploration to investigate possible strategies and methods for composable lightweight kernel operating systems towards support for extreme scale systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

2013 SRNL LDRD Annual Report

This report demonstrates the execution of our LDRD program within the objectives and guidelines outlined by the Department of Energy (DOE) through the DOE Order 413.2b. The projects described within the report align purposefully with SRNL’s strategic vision and provide great value to the DOE. The diversity exhibited in the research and development projects underscores the DOE Office of Environmental Management (DOE-EM) mission and enhances that mission by developing the technical capabilities and human capital necessary to support future DOE-EM national needs. As a multiprogram national laboratory, SRNL is applying those capabilities to achieve tangible results for the nation in National Security, Environmental Stewardship, Clean Energy and Nuclear Materials Management.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Technology Transfer Annual Report - Fiscal Year 2017

TECHNOLOGY TRANSFER Idaho National Laboratory (INL) is a U.S. Department of Energy (DOE) multiprogram national laboratory that conducts research and development in all DOE mission areas. Like all other national laboratories, INL has a statutory, technology transfer mission to make its capabilities and technologies available to federal agencies, state and local governments, universities and industry. To fulfill this mission, INL encourages its scientific, engineering and technical staff to disclose new inventions and creations to ensure the resulting intellectual property is captured, protected and made available to others who might benefit from it. As part of the mission, intellectual property is licensed to industrial partners for commercialization, job creation and delivering the benefits of federally funded technology to consumers. In some cases, unique capabilities are made available to other federal agencies, international organizations, domestic and foreign commercial entities or small businesses to solve specific technical challenges. INL employees work cooperatively with researchers and technical staff from the university and industrial sectors to further develop emerging technologies. In this global economy, INL is contributing to the development of the next generation of engineers and scientists by licensing software to educational institutions throughout the world. Abstract This report is a catalog of select INL technology transfer activities, including commercialization transactions and research agreements, executed during this past year. The size and diversity of INL technical resources, coupled with the large number of relationships with other organizations, virtually ensures that a report of this nature will fail to capture all interactions. Recognizing this limitation, this report focuses on transactions that are specifically authorized by technology transfer legislation (and corresponding contractual provisions) or involve the transfer of legal rights to technology to other parties. This report was compiled from primary records that were readily available to the INL’s Technology Deployment and Contracts Management offices. Accomplishments cataloged in the report reflect the achievements and creativity of the researchers, technicians, support staff and operators of the INL workforce. Prepared for the U.S. Department of Energy Under DOE Idaho Operations Office Contract DE-AC07-05ID14517

2017↗
DOE OSTI2016

2016 Technology Transfer Annual Report

Idaho National Laboratory (INL) is a U.S. Department of Energy (DOE) multiprogram national laboratory that conducts research and development in all DOE mission areas. Like all other national laboratories, INL has a statutory, technology transfer mission to make its capabilities and technologies available to federal agencies, state and local governments, universities and industry. To fulfill this mission, INL encourages its scientific, engineering and technical staff to disclose new inventions and creations to ensure the resulting intellectual property is captured, protected and made available to others who might benefit from it.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

2018 Annual Report Laboratory Directed Research and Development at Pacific Northwest National Laboratory

A national laboratory must establish and maintain an environment in which creativity and innovation are encouraged and supported in order to fulfill its missions and remain viable in the long term. As such, multiprogram laboratories are given discretion to allocate a percentage of their operating budgets to support research and development projects that align to PNNL’s and DOE’s missions and support the missions of other federal agencies, including DHS, DOD, and others. Individual project reports comprise the bulk of this LDRD report. The Laboratory focuses its LDRD research on scientific assets that often address more than one scientific discipline.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2015

2014 Annual Site Environmental Report for Sandia National Laboratories, New Mexico

Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation (Sandia), a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-AC04-94AL85000. This Annual Site Environmental Report summarizes data and the compliance status of Sandia’s sustainability, environmental protection, and monitoring programs at Sandia National Laboratories, New Mexico, during calendar year 2014. Major environmental programs include air quality, water quality, groundwater protection, terrestrial surveillance, waste management, pollution prevention, environmental restoration, oil and chemical spill prevention, and implementation of the National Environmental Policy Act. Environmental monitoring and surveillance programs are required by DOE O 231.1B, Change 1, Environment, Safety, and Health Reporting .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

2014 Annual Site Environmental Report for Sandia National Laboratories, Tonopah Test Range, Nevada, and Kauai Test Facility, Hawaii

Sandia National Laboratories (SNL) is a multiprogram laboratory managed and operated by Sandia Corporation (Sandia), a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’s National Nuclear Security Administration (DOE/NNSA) under contract DE-AC04-94AL85000. The DOE/NNSA Sandia Field Office administers the contract and oversees contractor operations at the SNL, Tonopah Test Range (SNL/TTR) in Nevada and the SNL, Kauai Test Facility (SNL/KTF) in Hawaii. Sandia manages and conducts operations at SNL/TTR in support of the DOE/NNSA’s Weapons Ordnance Program and has operated the site since 1957. Navarro Research and Engineering subcontracts with Sandia to administer most of the environmental programs at SNL/TTR. The DOE/NNSA/Nevada Field Office retains responsibility for cleanup and management of SNL/TTR Environmental Restoration sites. Sandia operates SNL/KTF as a rocket preparation launching and tracking facility. This Annual Site Environmental Report summarizes data and the compliance status of Sandia’s sustainability, environmental protection, and monitoring programs at SNL/TTR and SNL/KTF during calendar year 2014. Major environmental programs include air quality, water quality, groundwater protection, terrestrial surveillance, waste management, pollution prevention, environmental restoration cleanup activities, and implementation of the National Environmental Policy Act. Sandia is responsible only for those environmental program activities related to its operations. Environmental monitoring and surveillance programs are required by DOE O 231.1B, Change 1, Environment, Safety, and Health Reporting .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

2015 Annual Site Environmental Report for Sandia National Laboratories Tonopah Test Range and Kaua'i Test Facility Hawai'i

Sandia National Laboratories (SNL) is a multiprogram laboratory managed and operated by Sandia Corporation (Sandia), a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA) under contract DE-AC04-94AL85000. The DOE/NNSA Sandia Field Office administers the contract and oversees contractor operations at the SNL, Tonopah Test Range (SNL/TTR) in Nevada and the SNL, Kaua‘i Test Facility (SNL/KTF) in Hawai‘i. Sandia manages and conducts operations at SNL/TTR in support of the DOE/NNSA’s Weapons Ordnance Program and has operated the site since 1957. Navarro Research and Engineering subcontracts with Sandia to administer most of the environmental programs at SNL/TTR. The DOE/NNSA/Nevada Field Office retains responsibility for cleanup and management of SNL/TTR Environmental Restoration sites. Sandia operates SNL/KTF as a rocket preparation launching and tracking facility. This Annual Site Environmental Report (ASER) summarizes data and the compliance status of Sandia’s sustainability, environmental protection, and monitoring programs at SNL/TTR and SNL/KTF during calendar year 2015. Major environmental programs include air quality, water quality, groundwater protection, terrestrial surveillance, waste management, pollution prevention, environmental restoration, oil and chemical spill prevention, and implementation of the National Environmental Policy Act. Sandia is responsible only for those environmental program activities related to its operations. This ASER is prepared in accordance with and as required by DOE O 231.1B, Admin Change 1, Environment, Safety, and Health Reporting .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

ASCR@40

One page flyers on: A Revolution in Modeling and Simulation; Applying Equations to Complex Problems; Uncertainty Quantification; Moving Big Data; Grid Computing for High-Speed Collaboration; Making Sense of Big Data; Overcoming Scaling Challenges; Building Better Computers; World-Leading Computing Facilities; Supporting Science Through Open-Source Software; and Building the Computational Workforce. Content provided by Department of Energy multiprogram laboratory researchers. Prepared by the Krell Institute for the ASCAC Subcommittee on the 40-year History of ASCR.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Laboratory Directed Research and Development Program (FY 2019 Annual Summary of Completed Projects)

Oak Ridge National Laboratory (ORNL) is the US Department of Energy’s (DOE’s) largest multiprogram science, technology, and energy laboratory with distinctive capabilities in neutron science, computing, advanced materials, and nuclear science and technology. Using these capabilities, ORNL conducts basic and applied research and development (R&D) to support DOE’s overarching mission to “ensure America’s security and prosperity by addressing its energy, environmental and nuclear challenges through transformative science and technology solutions.” As a national resource, ORNL also applies its capabilities and skills to specific needs of other federal agencies and customers through the DOE Strategic Partnership Projects (SPP) program. Information about the laboratory and its programs is available at the ORNL website. The Laboratory Directed Research and Development (LDRD) program at ORNL operates under the authority of the DOE Order 413.2C, “Laboratory Directed Research and Development,” which establishes DOE’s requirements for the program while providing the laboratory director broad flexibility for program implementation. The LDRD program funds are obtained through a charge to all laboratory programs. ORNL reports on the program status to DOE each year.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

2021 Site Environmental Report (SER) for the Ernest Orlando Lawrence Berkeley National Laboratory (LBNL)

Lawrence Berkeley National Laboratory (LBNL, Berkeley Lab) is a multiprogram scientific facility operated by the University of California (UC) for the U.S. Department of Energy (DOE). Berkeley Lab’s research is focused on the physical, biological, environmental, and computational sciences, with the objective of delivering scientific knowledge and discoveries pertinent to DOE’s mission. This annual report describes environmental protection activities and potential impacts resulting from operations conducted in calendar year 2021, unless otherwise indicated. The format and content of this report satisfy the requirements of both DOE Order 231.1B, Administrative Change 1 (Environment, Safety, and Health Reporting) (DOE, 2012) and the operating contract between UC and DOE (DOE Contract No. DE-AC02-05CH11231, also known as Contract 31).

54 ENVIRONMENTAL SCIENCES↗