National Library of Energy BETA

Sample records for insight macroeconomic model

  1. Alternative Measures of Welfare in Macroeconomic Models

    U.S. Energy Information Administration (EIA) Indexed Site

    Alternative Measures of Welfare in Macroeconomic Models Vipin Arora December 2013 Independent Statistics & Analysis www.eia.gov U.S. Energy Information Administration Washington, DC 20585 This paper is released to encourage discussion and critical comment. The analysis and conclusions expressed here are those of the authors and not necessarily those of the U.S. Energy Information Administration. WORKING PAPER SERIES December 2013 Vipin Arora | U.S. Energy Information Administration | This

  2. Short-Term Energy Outlook Model Documentation: Macro Bridge Procedure to Update Regional Macroeconomic Forecasts with National Macroeconomic Forecasts

    Reports and Publications (EIA)

    2010-01-01

    The Regional Short-Term Energy Model (RSTEM) uses macroeconomic variables such as income, employment, industrial production and consumer prices at both the national and regional1 levels as explanatory variables in the generation of the Short-Term Energy Outlook (STEO). This documentation explains how national macroeconomic forecasts are used to update regional macroeconomic forecasts through the RSTEM Macro Bridge procedure.

  3. An Evaluation of Macroeconomic Models for Use at EIA

    U.S. Energy Information Administration (EIA) Indexed Site

    An Evaluation of Macroeconomic Models for Use at EIA Vipin Arora December 2013 Independent Statistics & Analysis www.eia.gov U.S. Energy Information Administration Washington, DC 20585 This paper is released to encourage discussion and critical comment. The analysis and conclusions expressed here are those of the authors and not necessarily those of the U.S. Energy Information Administration. WORKING PAPER SERIES December 2013 Vipin Arora | U.S. Energy Information Administration | This paper

  4. Model Documentation Report: Macroeconomic Activity Module of...

    Gasoline and Diesel Fuel Update (EIA)

    are covered in order to meet client needs regarding investment and financial allocation strategies. (See Table A10.) Inflation: Inflation (VI) is modeled as a...

  5. Model developer`s appendix to the model documentation report: NEMS macroeconomic activity module

    SciTech Connect (OSTI)

    1994-07-15

    The NEMS Macroeconomic Activity Module (MAM) tested here was used to generate the Annual Energy Outlook 1994 (AEO94). MAM is a response surface model, not a structural model, composed of three submodules: the National Submodule, the Interindustry Submodule, and the Regional Submodule. Contents of this report are as follows: properties of the mathematical solution; NEMS MAM empirical basis; and scenario analysis. Scenario analysis covers: expectations for scenario analysis; historical world oil price scenario; AEO94 high world oil price scenario; AEO94 low world oil price scenario; and immediate increase world oil price scenario.

  6. Model documentation report: Macroeconomic Activity Module (MAM) of the National Energy Modeling System

    SciTech Connect (OSTI)

    Not Available

    1994-02-07

    This report documents the objectives, analytical approach, and development of the National Energy Modeling System (NEMS) Macroeconomic Activity Module (MAM) used to develop the Annual Energy Outlook for 1994 (AEO94). The report catalogues and describes the module assumptions, computations, methodology, parameter estimation techniques, and mainframe source code. This document serves three purposes. First, it is a reference document providing a detailed description of the NEMS MAM used for the AEO 1994 production runs for model analysts, users, and the public. Second, this report meets the legal requirement of the Energy Information Administration (EIA) to provide adequate documentation in support of its models (Public Law 94-385, section 57.b.2). Third, it facilitates continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements as future projects.

  7. Modeling for Insights

    SciTech Connect (OSTI)

    Jacob J. Jacobson; Gretchen Matthern

    2007-04-01

    System Dynamics is a computer-aided approach to evaluating the interrelationships of different components and activities within complex systems. Recently, System Dynamics models have been developed in areas such as policy design, biological and medical modeling, energy and the environmental analysis, and in various other areas in the natural and social sciences. The real power of System Dynamic modeling is gaining insights into total system behavior as time, and system parameters are adjusted and the effects are visualized in real time. System Dynamic models allow decision makers and stakeholders to explore long-term behavior and performance of complex systems, especially in the context of dynamic processes and changing scenarios without having to wait decades to obtain field data or risk failure if a poor management or design approach is used. The Idaho National Laboratory recently has been developing a System Dynamic model of the US Nuclear Fuel Cycle. The model is intended to be used to identify and understand interactions throughout the entire nuclear fuel cycle and suggest sustainable development strategies. This paper describes the basic framework of the current model and presents examples of useful insights gained from the model thus far with respect to sustainable development of nuclear power.

  8. Macroeconomic Activity Module - NEMS Documentation

    Reports and Publications (EIA)

    2014-01-01

    Documents the objectives, analytical approach, and development of the National Energy Modeling System (NEMS) Macroeconomic Activity Module (MAM) used to develop the Annual Energy Outlook for 2014 (AEO2014). The report catalogues and describes the module assumptions, computations, methodology, parameter estimation techniques, and mainframe source code

  9. Assumption to the Annual Energy Outlook 2014 - Macroeconomic...

    Annual Energy Outlook [U.S. Energy Information Administration (EIA)]

    in this module. A detailed description of the MAM is provided in the EIA publication, Model Documentation Report: Macroeconomic Activity Module (MAM) of the National Energy...

  10. Insights from modeling and observational evaluation of a precipitating...

    Office of Scientific and Technical Information (OSTI)

    Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign Title: Insights from modeling and ...

  11. Insights from modeling and observational evaluation of a precipitating...

    Office of Scientific and Technical Information (OSTI)

    Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign Citation Details In-Document Search Title: ...

  12. Methodology for the Assessment of the Macroeconomic Impacts of Stricter CAFE Standards - Addendum

    Reports and Publications (EIA)

    2002-01-01

    This assessment of the economic impacts of Corporate Average Fuel Economy (CAFÉ) standards marks the first time the Energy Information Administration has used the new direct linkage of the DRI-WEFA Macroeconomic Model to the National Energy Modeling System (NEMS) in a policy setting. This methodology assures an internally consistent solution between the energy market concepts forecast by NEMS and the aggregate economy as forecast by the DRI-WEFA Macroeconomic Model of the U.S. Economy.

  13. Model year 2010 Honda insight level-1 testing report.

    SciTech Connect (OSTI)

    Rask, E.; Bocci, D.; Duoba, M.; Lohse-Busch, H.

    2011-03-22

    As a part of the US Department of Energy's Advanced Vehicle Testing Activity (AVTA), a model year 2010 Honda Insight was procured by eTec (Phoenix, AZ) and sent to ANL's Advanced Powertrain Research Facility for the purposes of vehicle-level testing in support of the Advanced Vehicle Testing Activity (AVTA). Data was acquired during testing using non-intrusive sensors, vehicle network information, and facilities equipment (emissions and dynamometer data). Standard drive cycles, performance cycles, steady-state cycles and A/C usage cycles were tested. Much of this data is openly available for download in ANL's Downloadable Dynamometer Database (D3). The major results are shown here in this report. Given the preliminary nature of this assessment, the majority of the testing was done over standard regulatory cycles and seeks to obtain a general overview of how the vehicle performs. These cycles include the US FTP cycle (Urban) and Highway Fuel Economy Test cycle as well as the US06, a more aggressive supplemental regulatory cycle. Data collection for this testing was kept at a fairly high level and includes emissions and fuel measurements from an exhaust emissions bench, high-voltage and accessory current and voltage from a DC power analyzer, and CAN bus data such as engine speed, engine load, and electric machine operation when available. The following sections will seek to explain some of the basic operating characteristics of the MY2010 Insight and provide insight into unique features of its operation and design.

  14. Model Documentation Report: Macroeconomic Activity Module (MAM...

    U.S. Energy Information Administration (EIA) Indexed Site

    ... Because the capital stock does not change much in the short ... of reserves in the banking system and the fractional reserve ... or emission permits: This class of simulations levies some ...

  15. Model Documentation Report: Macroeconomic Activity Module of...

    Gasoline and Diesel Fuel Update (EIA)

    of employment by industry is industry output. Both current and lagged output values enter in the employment specification, reflecting the tendency for hiring to lag output...

  16. Model Documentation Report: Macroeconomic Activity Module (MAM...

    Gasoline and Diesel Fuel Update (EIA)

    Gross State Product The MAM projects regional gross regional product in real per capita terms. The equations are in log form. There is an estimated equation for each of the nine...

  17. Petroleum Data, Natural Gas Data, Coal Data, Macroeconomic Data, Petroleum Import Data

    SciTech Connect (OSTI)

    2009-01-18

    Supplemental tables to the Annual Energy Outlook (AEO) 2006 for petroleum, natural gas, coal, macroeconomic, and import data

  18. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Champion, Christophe; Quinto, Michele A.; Monti, Juan M.; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well asmore » their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.« less

  19. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    SciTech Connect (OSTI)

    Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

  20. Galaxy Evolution Insights from Spectral Modeling of Large Data Sets from the Sloan Digital Sky Survey

    SciTech Connect (OSTI)

    Hoversten, Erik A.; /Johns Hopkins U.

    2007-10-01

    This thesis centers on the use of spectral modeling techniques on data from the Sloan Digital Sky Survey (SDSS) to gain new insights into current questions in galaxy evolution. The SDSS provides a large, uniform, high quality data set which can be exploited in a number of ways. One avenue pursued here is to use the large sample size to measure precisely the mean properties of galaxies of increasingly narrow parameter ranges. The other route taken is to look for rare objects which open up for exploration new areas in galaxy parameter space. The crux of this thesis is revisiting the classical Kennicutt method for inferring the stellar initial mass function (IMF) from the integrated light properties of galaxies. A large data set ({approx} 10{sup 5} galaxies) from the SDSS DR4 is combined with more in-depth modeling and quantitative statistical analysis to search for systematic IMF variations as a function of galaxy luminosity. Galaxy H{alpha} equivalent widths are compared to a broadband color index to constrain the IMF. It is found that for the sample as a whole the best fitting IMF power law slope above 0.5 M{sub {circle_dot}} is {Lambda} = 1.5 {+-} 0.1 with the error dominated by systematics. Galaxies brighter than around M{sub r,0.1} = -20 (including galaxies like the Milky Way which has M{sub r,0.1} {approx} -21) are well fit by a universal {Lambda} {approx} 1.4 IMF, similar to the classical Salpeter slope, and smooth, exponential star formation histories (SFH). Fainter galaxies prefer steeper IMFs and the quality of the fits reveal that for these galaxies a universal IMF with smooth SFHs is actually a poor assumption. Related projects are also pursued. A targeted photometric search is conducted for strongly lensed Lyman break galaxies (LBG) similar to MS1512-cB58. The evolution of the photometric selection technique is described as are the results of spectroscopic follow-up of the best targets. The serendipitous discovery of two interesting blue compact dwarf galaxies is reported. These galaxies were identified by their extremely weak (< 150) [N {pi}] {lambda}6584 to H{alpha} emission line ratios. Abundance analysis from emission line fluxes reveals that these galaxies have gas phase oxygen abundances 12 + log(O/H) {approx} 7.7 to 7.9, not remarkably low, and near infrared imaging detects an old stellar population. However, the measured nitrogen to oxygen ratios log(N/O) < 1.7 are anomalously low for blue compact dwarf galaxies. These objects may be useful for understanding the chemical evolution of nitrogen.

  1. Macroeconomic Activity Module of the National Energy Modeling...

    Gasoline and Diesel Fuel Update (EIA)

    of employment by industry is industry output. Both current and lagged output values enter in the employment specification, reflecting the tendency for hiring to lag output...

  2. Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi

    2015-08-14

    This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N2O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction ofmore » a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent 57Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.« less

  3. Recent advances in biosynthetic modeling of nitric oxide reductases and insights gained from nuclear resonance vibrational and other spectroscopic studies

    SciTech Connect (OSTI)

    Chakraborty, Saumen; Reed, Julian; Sage, Timothy; Branagan, Nicole C.; Petrik, Igor D.; Miner, Kyle D.; Hu, Michael Y.; Zhao, Jiyong; Alp, E. Ercan; Lu, Yi

    2015-08-14

    This Forum Article focuses on recent advances in structural and spectroscopic studies of biosynthetic models of nitric oxide reductases (NORs). NORs are complex metalloenzymes found in the denitrification pathway of Earth's nitrogen cycle where they catalyze the proton-dependent twoelectron reduction of nitric oxide (NO) to nitrous oxide (N2O). While much progress has been made in biochemical and biophysical studies of native NORs and their variants, a. clear mechanistic understanding of this important metalloenzyme related to its function is still elusive. We report herein UV vis and nuclear resonance vibrational spectroscopy (NRVS) studies of mononitrosylated intermediates of the NOR reaction of a biosynthetic model. The ability to selectively substitute metals at either heme or nonheme metal sites allows the introduction of independent 57Fe probe atoms at either site, as well as allowing the preparation of analogues of stable reaction intermediates by replacing either metal with a redox inactive metal. Together with previous structural and spectroscopic results, we summarize insights gained from studying these biosynthetic models toward understanding structural features responsible for the NOR activity and its mechanism. As a result, the outlook on NOR modeling is also discussed, with an emphasis on the design of models capable of catalytic turnovers designed based on close mimics of the secondary coordination sphere of native NORs.

  4. A Carbon Flux Super Site. New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling

    SciTech Connect (OSTI)

    Leclerc, Monique Y.

    2014-11-17

    This final report presents the main activities and results of the project “A Carbon Flux Super Site: New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling” from 10/1/2006 to 9/30/2014. It describes the new AmeriFlux tower site (Aiken) at Savanna River Site (SC) and instrumentation, long term eddy-covariance, sodar, microbarograph, soil and other measurements at the site, and intensive field campaigns of tracer experiment at the Carbon Flux Super Site, SC, in 2009 and at ARM-CF site, Lamont, OK, and experiments in Plains, GA. The main results on tracer experiment and modeling, on low-level jet characteristics and their impact on fluxes, on gravity waves and their influence on eddy fluxes, and other results are briefly described in the report.

  5. Swelling in light water reactor internal components: Insights from computational modeling

    SciTech Connect (OSTI)

    Stoller, Roger E.; Barashev, Alexander V.; Golubov, Stanislav I.

    2015-08-01

    A modern cluster dynamics model has been used to investigate the materials and irradiation parameters that control microstructural evolution under the relatively low-temperature exposure conditions that are representative of the operating environment for in-core light water reactor components. The focus is on components fabricated from austenitic stainless steel. The model accounts for the synergistic interaction between radiation-produced vacancies and the helium that is produced by nuclear transmutation reactions. Cavity nucleation rates are shown to be relatively high in this temperature regime (275 to 325°C), but are sensitive to assumptions about the fine scale microstructure produced under low-temperature irradiation. The cavity nucleation rates observed run counter to the expectation that void swelling would not occur under these conditions. This expectation was based on previous research on void swelling in austenitic steels in fast reactors. This misleading impression arose primarily from an absence of relevant data. The results of the computational modeling are generally consistent with recent data obtained by examining ex-service components. However, it has been shown that the sensitivity of the model s predictions of low-temperature swelling behavior to assumptions about the primary damage source term and specification of the mean-field sink strengths is somewhat greater that that observed at higher temperatures. Further assessment of the mathematical model is underway to meet the long-term objective of this research, which is to provide a predictive model of void swelling at relevant lifetime exposures to support extended reactor operations.

  6. Genome sequence analysis of the model grass Brachypodium distachyon: insights into grass genome evolution

    SciTech Connect (OSTI)

    Schulman, Al

    2009-08-09

    Three subfamilies of grasses, the Erhardtoideae (rice), the Panicoideae (maize, sorghum, sugar cane and millet), and the Pooideae (wheat, barley and cool season forage grasses) provide the basis of human nutrition and are poised to become major sources of renewable energy. Here we describe the complete genome sequence of the wild grass Brachypodium distachyon (Brachypodium), the first member of the Pooideae subfamily to be completely sequenced. Comparison of the Brachypodium, rice and sorghum genomes reveals a precise sequence- based history of genome evolution across a broad diversity of the grass family and identifies nested insertions of whole chromosomes into centromeric regions as a predominant mechanism driving chromosome evolution in the grasses. The relatively compact genome of Brachypodium is maintained by a balance of retroelement replication and loss. The complete genome sequence of Brachypodium, coupled to its exceptional promise as a model system for grass research, will support the development of new energy and food crops

  7. Uncertainty quantification and validation of combined hydrological and macroeconomic analyses.

    SciTech Connect (OSTI)

    Hernandez, Jacquelynne; Parks, Mancel Jordan; Jennings, Barbara Joan; Kaplan, Paul Garry; Brown, Theresa Jean; Conrad, Stephen Hamilton

    2010-09-01

    Changes in climate can lead to instabilities in physical and economic systems, particularly in regions with marginal resources. Global climate models indicate increasing global mean temperatures over the decades to come and uncertainty in the local to national impacts means perceived risks will drive planning decisions. Agent-based models provide one of the few ways to evaluate the potential changes in behavior in coupled social-physical systems and to quantify and compare risks. The current generation of climate impact analyses provides estimates of the economic cost of climate change for a limited set of climate scenarios that account for a small subset of the dynamics and uncertainties. To better understand the risk to national security, the next generation of risk assessment models must represent global stresses, population vulnerability to those stresses, and the uncertainty in population responses and outcomes that could have a significant impact on U.S. national security.

  8. Update on INSIGHTS Development

    SciTech Connect (OSTI)

    Not Listed; Eric Burgett

    2011-09-01

    INSIGHTS is a transformational separate effects testing capability to perform in situ irradiation studies and characterization of the microscale behavior of nuclear fuel materials under a wide variety of in-pile conditions. Separate effects testing including growth, irradiation, and monitoring of these materials, and encompasses the full science based approach for fuels development from the nanoscale to the mesoscale behavior of the sample material and other defects driven by the modeling and simulation efforts of INL.

  9. Land-use change trajectories up to 2050: insights from a global agro-economic model comparison

    SciTech Connect (OSTI)

    Schmitz, Christoph; van Meijl, Hans; Kyle, G. Page; Nelson, Gerald C.; Fujimori, Shinichiro; Gurgel, Angelo; Havlik, Petr; Heyhoe, Edwina; Mason d'Croz, Daniel; Popp, Alexander; Sands, Ronald; Tabeau, Andrzej; van der Mensbrugghe, Dominique; von Lampe, Martin; Wise, Marshall A.; Blanc, Elodie; Hasegawa, Tomoko; Kavallari, Aikaterini; Valin, Hugo

    2014-01-01

    Changes in agricultural land use have important implications for environmental services. Previous studies of agricultural land-use futures have been published indicating large uncertainty due to different model assumptions and methodologies. In this article we present a first comprehensive comparison of global agro-economic models that have harmonized drivers of population, GDP, and biophysical yields. The comparison allows us to ask two research questions: (1) How much cropland will be used under different socioeconomic and climate change scenarios? (2) How can differences in model results be explained? The comparison includes four partial and six general equilibrium models that differ in how they model land supply and amount of potentially available land. We analyze results of two different socioeconomic scenarios and three climate scenarios (one with constant climate). Most models (7 out of 10) project an increase of cropland of 1025% by 2050 compared to 2005 (under constant climate), but one model projects a decrease. Pasture land expands in some models, which increase the treat on natural vegetation further. Across all models most of the cropland expansion takes place in South America and sub-Saharan Africa. In general, the strongest differences in model results are related to differences in the costs of land expansion, the endogenous productivity responses, and the assumptions about potential cropland.

  10. Precipitation and Air Pollution at Mountain and Plain Stations in Northern China: Insights Gained from Observations and Modeling

    SciTech Connect (OSTI)

    Guo, Jianping; Deng, Minjun; Fan, Jiwen; Li, Zhanqing; Chen, Qian; Zhai, Panmao; Dai, Zhijian; Li, Xiaowen

    2014-04-27

    We analyzed 40 year data sets of daily average visibility (a proxy for surface aerosol concentration) and hourly precipitation at seven weather stations, including three stations located on the Taihang Mountains, during the summertime in northern China. There was no significant trend in summertime total precipitation at almost all stations. However, light rain decreased, whereas heavy rain increased as visibility decreased over the period studied. The decrease in light rain was seen in both orographic-forced shallow clouds and mesoscale stratiform clouds. The consistent trends in observed changes in visibility, precipitation, and orographic factor appear to be a testimony to the effects of aerosols. The potential impact of large-scale environmental factors, such as precipitable water, convective available potential energy, and vertical wind shear, on precipitation was investigated. No direct links were found. To validate our observational hypothesis about aerosol effects, Weather Research and Forecasting model simulations with spectral-bin microphysics at the cloud-resolving scale were conducted. Model results confirmed the role of aerosol indirect effects in reducing the light rain amount and frequency in the mountainous area for both orographic-forced shallow clouds and mesoscale stratiform clouds and in eliciting a different response in the neighboring plains. The opposite response of light rain to the increase in pollution when there is no terrain included in the model suggests that orography is likely a significant factor contributing to the opposite trends in light rain seen in mountainous and plain areas.

  11. New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multi-Scale Informatics Modeling

    SciTech Connect (OSTI)

    Welz, Oliver; Burke, Michael P.; Antonov, Ivan O.; Goldsmith, C. Franklin; Savee, John David; Osborn, David L.; Taatjes, Craig A.; Klippenstein, Stephen J.; Sheps, Leonid

    2015-04-10

    We studied low-temperature propane oxidation at P = 4 Torr and T = 530, 600, and 670 K by time-resolved multiplexed photoionization mass spectrometry (MPIMS), which probes the reactants, intermediates, and products with isomeric selectivity using tunable synchrotron vacuum UV ionizing radiation. The oxidation is initiated by pulsed laser photolysis of oxalyl chloride, (COCl)2, at 248 nm, which rapidly generates a ~1:1 mixture of 1-propyl (n-propyl) and 2-propyl (i-propyl) radicals via the fast Cl + propane reaction. At all three temperatures, the major stable product species is propene, formed in the propyl + O2 reactions by direct HO2 elimination from both n- and i-propyl peroxy radicals. The experimentally derived propene yields relative to the initial concentration of Cl atoms are (20 4)% at 530 K, (55 11)% at 600 K, and (86 17)% at 670 K at a reaction time of 20 ms. The lower yield of propene at low temperature reflects substantial formation of propyl peroxy radicals, which do not completely decompose on the experimental time scale. In addition, C3H6O isomers methyloxirane, oxetane, acetone, and propanal are detected as minor products. Our measured yields of oxetane and methyloxirane, which are coproducts of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation. The experimental results are modeled and interpreted using a multiscale informatics approach, presented in detail in a separate publication (Burke, M. P.; Goldsmith, C. F.; Klippenstein, S. J.; Welz, O.; Huang H.; Antonov I. O.; Savee J. D.; Osborn D. L.; Zdor, J.; Taatjes, C. A.; Sheps, L. Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions. J. Phys. Chem A. 2015, DOI: 10.1021/acs.jpca.5b01003). Additionally, we found that the model predicts the time profiles and yields of the experimentally observed primary products well, and shows satisfactory agreement for products formed mostly via secondary radicalradical reactions.

  12. New insights into low-temperature oxidation of propane from synchrotron photoionization mass spectrometry and multi-scale informatics modeling

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Welz, Oliver; Burke, Michael P.; Antonov, Ivan O.; Goldsmith, C. Franklin; Savee, John David; Osborn, David L.; Taatjes, Craig A.; Klippenstein, Stephen J.; Sheps, Leonid

    2015-04-10

    We studied low-temperature propane oxidation at P = 4 Torr and T = 530, 600, and 670 K by time-resolved multiplexed photoionization mass spectrometry (MPIMS), which probes the reactants, intermediates, and products with isomeric selectivity using tunable synchrotron vacuum UV ionizing radiation. The oxidation is initiated by pulsed laser photolysis of oxalyl chloride, (COCl)2, at 248 nm, which rapidly generates a ~1:1 mixture of 1-propyl (n-propyl) and 2-propyl (i-propyl) radicals via the fast Cl + propane reaction. At all three temperatures, the major stable product species is propene, formed in the propyl + O2 reactions by direct HO2 elimination frommore » both n- and i-propyl peroxy radicals. The experimentally derived propene yields relative to the initial concentration of Cl atoms are (20 ± 4)% at 530 K, (55 ± 11)% at 600 K, and (86 ± 17)% at 670 K at a reaction time of 20 ms. The lower yield of propene at low temperature reflects substantial formation of propyl peroxy radicals, which do not completely decompose on the experimental time scale. In addition, C3H6O isomers methyloxirane, oxetane, acetone, and propanal are detected as minor products. Our measured yields of oxetane and methyloxirane, which are coproducts of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation. The experimental results are modeled and interpreted using a multiscale informatics approach, presented in detail in a separate publication (Burke, M. P.; Goldsmith, C. F.; Klippenstein, S. J.; Welz, O.; Huang H.; Antonov I. O.; Savee J. D.; Osborn D. L.; Zádor, J.; Taatjes, C. A.; Sheps, L. Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions. J. Phys. Chem A. 2015, DOI: 10.1021/acs.jpca.5b01003). Additionally, we found that the model predicts the time profiles and yields of the experimentally observed primary products well, and shows satisfactory agreement for products formed mostly via secondary radical–radical reactions.« less

  13. New insights into low-temperature oxidation of propane from synchrotron photoionization mass spectrometry and multi-scale informatics modeling

    SciTech Connect (OSTI)

    Welz, Oliver; Burke, Michael P.; Antonov, Ivan O.; Goldsmith, C. Franklin; Savee, John David; Osborn, David L.; Taatjes, Craig A.; Klippenstein, Stephen J.; Sheps, Leonid

    2015-04-10

    We studied low-temperature propane oxidation at P = 4 Torr and T = 530, 600, and 670 K by time-resolved multiplexed photoionization mass spectrometry (MPIMS), which probes the reactants, intermediates, and products with isomeric selectivity using tunable synchrotron vacuum UV ionizing radiation. The oxidation is initiated by pulsed laser photolysis of oxalyl chloride, (COCl)2, at 248 nm, which rapidly generates a ~1:1 mixture of 1-propyl (n-propyl) and 2-propyl (i-propyl) radicals via the fast Cl + propane reaction. At all three temperatures, the major stable product species is propene, formed in the propyl + O2 reactions by direct HO2 elimination from both n- and i-propyl peroxy radicals. The experimentally derived propene yields relative to the initial concentration of Cl atoms are (20 4)% at 530 K, (55 11)% at 600 K, and (86 17)% at 670 K at a reaction time of 20 ms. The lower yield of propene at low temperature reflects substantial formation of propyl peroxy radicals, which do not completely decompose on the experimental time scale. In addition, C3H6O isomers methyloxirane, oxetane, acetone, and propanal are detected as minor products. Our measured yields of oxetane and methyloxirane, which are coproducts of OH radicals, suggest a revision of the OH formation pathways in models of low-temperature propane oxidation. The experimental results are modeled and interpreted using a multiscale informatics approach, presented in detail in a separate publication (Burke, M. P.; Goldsmith, C. F.; Klippenstein, S. J.; Welz, O.; Huang H.; Antonov I. O.; Savee J. D.; Osborn D. L.; Zdor, J.; Taatjes, C. A.; Sheps, L. Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions. J. Phys. Chem A. 2015, DOI: 10.1021/acs.jpca.5b01003). Additionally, we found that the model predicts the time profiles and yields of the experimentally observed primary products well, and shows satisfactory agreement for products formed mostly via secondary radicalradical reactions.

  14. Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Tsyshevsky, Roman; Sharia, Onise; Kuklja, Maija

    2016-02-19

    Our review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our ownmore » first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Lastly, our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.« less

  15. Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mechem, David B.; Giangrande, Scott E.; Wittman, Carly S.; Borque, Paloma; Toto, Tami; Kollias, Pavlos

    2015-03-13

    A case of shallow cumulus and precipitating cumulus congestus sampled at the Atmospheric Radiation Measurement (ARM) Program Southern Great Plains (SGP) supersite is analyzed using a multi-sensor observational approach and numerical simulation. Observations from a new radar suite surrounding the facility are used to characterize the evolving statistical behavior of the precipitating cloud system. This is accomplished using distributions of different measures of cloud geometry and precipitation properties. Large-eddy simulation (LES) with size-resolved (bin) microphysics is employed to determine the forcings most important in producing the salient aspects of the cloud system captured in the radar observations. Our emphasis ismore » on assessing the importance of time-varying vs. steady-state large-scale forcing on the model's ability to reproduce the evolutionary behavior of the cloud system. Additional consideration is given to how the characteristic spatial scale and homogeneity of the forcing imposed on the simulation influences the evolution of cloud system properties. Results indicate that several new scanning radar estimates such as distributions of cloud top are useful to differentiate the value of time-varying (or at least temporally well-matched) forcing on LES solution fidelity.« less

  16. Insights from modeling and observational evaluation of a precipitating continental cumulus event observed during the MC3E field campaign

    SciTech Connect (OSTI)

    Mechem, David B.; Giangrande, Scott E.; Wittman, Carly S.; Borque, Paloma; Toto, Tami; Kollias, Pavlos

    2015-03-13

    A case of shallow cumulus and precipitating cumulus congestus sampled at the Atmospheric Radiation Measurement (ARM) Program Southern Great Plains (SGP) supersite is analyzed using a multi-sensor observational approach and numerical simulation. Observations from a new radar suite surrounding the facility are used to characterize the evolving statistical behavior of the precipitating cloud system. This is accomplished using distributions of different measures of cloud geometry and precipitation properties. Large-eddy simulation (LES) with size-resolved (bin) microphysics is employed to determine the forcings most important in producing the salient aspects of the cloud system captured in the radar observations. Our emphasis is on assessing the importance of time-varying vs. steady-state large-scale forcing on the model's ability to reproduce the evolutionary behavior of the cloud system. Additional consideration is given to how the characteristic spatial scale and homogeneity of the forcing imposed on the simulation influences the evolution of cloud system properties. Results indicate that several new scanning radar estimates such as distributions of cloud top are useful to differentiate the value of time-varying (or at least temporally well-matched) forcing on LES solution fidelity.

  17. ImSET 3.1: Impact of Sector Energy Technologies Model Description and User's Guide

    SciTech Connect (OSTI)

    Scott, Michael J.; Livingston, Olga V.; Balducci, Patrick J.; Roop, Joseph M.; Schultz, Robert W.

    2009-05-22

    This 3.1 version of the Impact of Sector Energy Technologies (ImSET) model represents the next generation of the previously-built ImSET model (ImSET 2.0) that was developed in 2005 to estimate the macroeconomic impacts of energy-efficient technology in buildings. In particular, a special-purpose version of the Benchmark National Input-Output (I-O) model was designed specifically to estimate the national employment and income effects of the deployment of Office of Energy Efficiency and Renewable Energy (EERE)–developed energy-saving technologies. In comparison with the previous versions of the model, this version features the use of the U.S. Bureau of Economic Analysis 2002 national input-output table and the central processing code has been moved from the FORTRAN legacy operating environment to a modern C++ code. ImSET is also easier to use than extant macroeconomic simulation models and incorporates information developed by each of the EERE offices as part of the requirements of the Government Performance and Results Act. While it does not include the ability to model certain dynamic features of markets for labor and other factors of production featured in the more complex models, for most purposes these excluded features are not critical. The analysis is credible as long as the assumption is made that relative prices in the economy would not be substantially affected by energy efficiency investments. In most cases, the expected scale of these investments is small enough that neither labor markets nor production cost relationships should seriously affect national prices as the investments are made. The exact timing of impacts on gross product, employment, and national wage income from energy efficiency investments is not well-enough understood that much special insight can be gained from the additional dynamic sophistication of a macroeconomic simulation model. Thus, we believe that this version of ImSET is a cost-effective solution to estimating the economic impacts of the development of energy-efficient technologies.

  18. Energy Insight | Open Energy Information

    Open Energy Info (EERE)

    Energy Insight Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Energy Insight AgencyCompany Organization: Tendril Connect Sector: Energy Focus Area: Energy Efficiency...

  19. Analyzing ocean mixing reveals insight on climate

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Analyzing ocean mixing reveals insight on climate Analyzing ocean mixing reveals insight on climate LANL scientists have developed a computer model that clarifies the complex processes driving ocean mixing in the vast eddies that swirl across hundreds of miles of open ocean. June 24, 2015 A three-dimensional spatial structure of mixing in an idealized ocean simulation, computed using Lagrangian particle statistics. A three-dimensional spatial structure of mixing in an idealized ocean simulation,

  20. Global Insight Energy Group

    U.S. Energy Information Administration (EIA) Indexed Site

    Outlook Mary Novak Managing Director IHS Global Insight Copyright © 2010 IHS Global Insight, Inc. Overview: Energy Sector Transformation Underway * The recession has hit energy demand hard, and aggregate energy demand is not expected to return to 2007 levels until 2018. * Oil and natural gas prices will both rise over the long-term, but the price trends will diverge with natural gas prices rising slowly due to the development of shale gas. * This forecast does not include a GHG cap-and-trade

  1. Insights from a Developer

    Energy Savers [EERE]

    Characteristics That Drive Savings in Behavior-Based Programs | Department of Energy Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs Insights from Smart Meters: Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs In this report, we use smart meter data to analyze specific actions, behaviors, and characteristics that drive energy savings in a BB program. Specifically, we examine a

  2. DOE Research and Development Accomplishments Interesting Insights

    Office of Scientific and Technical Information (OSTI)

    DNA Interesting Insights Atom Neat Stuff a pre-Pong video game (Tennis for Two) [Video game] why dinosaurs are extinct [Alvarez] BuckyBall 'optical tweezers' [Chu] the molecule named Buckminsterfullerene (Buckyball) [Curl, Smalley] femtochemistry [Zewail] the structure of protein [Deisenhofer] the maser and the laser [Townes] Gaussian Code [Pople] biological computer modeling [Levitt] chemical computer modeling [Karplus] the Manhattan Project brings an end to World War II an anti-jet-lag diet

  3. A Carbon Flux Super Site. New Insights and Innovative

    Office of Scientific and Technical Information (OSTI)

    Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling (Technical Report) | SciTech Connect A Carbon Flux Super Site. New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling Citation Details In-Document Search Title: A Carbon Flux Super Site. New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling This final report presents the main activities and results of the project "A Carbon Flux Super Site: New

  4. The Inforum LIFT Model

    U.S. Energy Information Administration (EIA) Indexed Site

    Inforum LIFT Model U.S. Energy and Economic Outlook Douglas S. Meade 2011 EIA Energy Conference Overview  The Inforum LIFT Model  Treatment of energy flows and emissions in LIFT.  Calibrating to AEO  Model extensions  U.S. Energy and Macroeconomic Outlook  Modeling of energy and environmental regulation April 26, 2011 2 2011 EIA Energy Conference LIFT: An Interindustry Macro (IM) Model  Input-Output (IO) relationships form the core of LIFT, both for output and price

  5. Insights on STEM Careers

    SciTech Connect (OSTI)

    Wendelberger, Joanne Roth

    2014-11-05

    This presentation will provide career advice for individuals seeking to go beyond just having a job to building a successful career in the areas of Science, Technology, Engineering, and Mathematics. Careful planning can be used to turn a job into a springboard for professional advancement and personal satisfaction. Topics to be addressed include setting priorities, understanding career ladders, making tough choices, overcoming stereotypes and assumptions by others, networking, developing a professional identify, and balancing a career with family and other personal responsibilities. Insights on the transition from individual technical work to leadership will also be provided. The author will draw upon experiences gained in academic, industrial, and government laboratory settings, as well as extensive professional service and community involvement.

  6. Insights on the binding of thioflavin derivative markers to amyloid fibril models and A?{sub 1-40} fibrils from computational approaches

    SciTech Connect (OSTI)

    Al-Torres, Jorge; Rimola, Albert; Sodupe, Mariona; Rodriguez-Rodrguez, Cristina

    2014-10-06

    The present contribution analyzes the binding of ThT and neutral ThT derivatives to a ?-sheet model by means of quantum chemical calculations. In addition, we study the properties of four molecules: (2-(2-hydroxyphenyl)benzoxazole (HBX), 2-(2-hydroxyphenyl)benzothiazole (HBT) and their respective iodinated compounds, HBXI and HBTI, in binding to amyloid fibril models and A?{sub 1-40}fibrils by using a combination of docking, molecular dynamics and quantum mechanics calculations.

  7. Toward a comprehensive model for feedback by active galactic nuclei: New insights from M87 observations by LOFAR, Fermi, and H.E.S.S

    SciTech Connect (OSTI)

    Pfrommer, Christoph

    2013-12-10

    Feedback by active galactic nuclei (AGNs) appears to be critical in balancing radiative cooling of the low-entropy gas at the centers of galaxy clusters and in mitigating the star formation of elliptical galaxies. New observations of M87 enable us to put forward a comprehensive model for the physical heating mechanism. Low-frequency radio observations by LOFAR revealed the absence of fossil cosmic-ray (CR) electrons in the radio halo surrounding M87. This puzzle can be resolved by accounting for the CR release from the radio lobes and the subsequent mixing of CRs with the dense ambient intracluster gas, which thermalizes the electrons on a timescale similar to the radio halo age of 40 Myr. Hadronic interactions of similarly injected CR protons with the ambient gas should produce an observable gamma-ray signal in accordance with the steady emission of the low state of M87 detected by Fermi and H.E.S.S. Hence, we normalize the CR population to the gamma-ray emission, which shows the same spectral slope as the CR injection spectrum probed by LOFAR, thereby supporting a common origin. We show that CRs, which stream at the Alfvn velocity with respect to the plasma rest frame, heat the surrounding thermal plasma at a rate that balances that of radiative cooling on average at each radius. However, the resulting global thermal equilibrium is locally unstable and allows for the formation of the observed cooling multi-phase medium through thermal instability. Provided that CR heating balances cooling during the emerging 'cooling flow', the collapse of the majority of the gas is halted around 1 keVin accordance with X-ray data. We show that both the existence of a temperature floor and the similar radial scaling of the heating and cooling rates are generic predictions of the CR heating model.

  8. Functional Insights from Structural Genomics

    SciTech Connect (OSTI)

    Forouhar,F.; Kuzin, A.; Seetharaman, J.; Lee, I.; Zhou, W.; Abashidze, M.; Chen, Y.; Montelione, G.; Tong, L.; et al

    2007-01-01

    Structural genomics efforts have produced structural information, either directly or by modeling, for thousands of proteins over the past few years. While many of these proteins have known functions, a large percentage of them have not been characterized at the functional level. The structural information has provided valuable functional insights on some of these proteins, through careful structural analyses, serendipity, and structure-guided functional screening. Some of the success stories based on structures solved at the Northeast Structural Genomics Consortium (NESG) are reported here. These include a novel methyl salicylate esterase with important role in plant innate immunity, a novel RNA methyltransferase (H. influenzae yggJ (HI0303)), a novel spermidine/spermine N-acetyltransferase (B. subtilis PaiA), a novel methyltransferase or AdoMet binding protein (A. fulgidus AF{_}0241), an ATP:cob(I)alamin adenosyltransferase (B. subtilis YvqK), a novel carboxysome pore (E. coli EutN), a proline racemase homolog with a disrupted active site (B. melitensis BME11586), an FMN-dependent enzyme (S. pneumoniae SP{_}1951), and a 12-stranded {beta}-barrel with a novel fold (V. parahaemolyticus VPA1032).

  9. Better Buildings Neighborhood Program Business Models Guide: Remodeler Business Model Conclusion

    Broader source: Energy.gov [DOE]

    Better Buildings Neighborhood Program Business Models Guide: Remodeler Business Model Conclusion, Summary of Remodeler Insights.

  10. Better Buildings Neighborhood Program Business Models Guide: Retailer Business Model Conclusion

    Broader source: Energy.gov [DOE]

    Better Buildings Neighborhood Program Business Models Guide: Retailer Business Model Conclusion, Summary of Retailer Insights.

  11. Understanding heat and groundwater flow through continental flood basalt provinces: insights gained from alternative models of permeability/depth relationships for the Columbia Plateau, USA

    SciTech Connect (OSTI)

    Burns, Erick R.; Williams, Colin F.; Ingebritsen, Steven E.; Voss, Clifford I.; Spane, Frank A.; DeAngelo, Jacob

    2015-02-01

    Heat-flow mapping of the western USA has identified an apparent low-heat-flow anomaly coincident with the Columbia Plateau Regional Aquifer System, a thick sequence of basalt aquifers within the Columbia River Basalt Group (CRBG). A heat and mass transport model (SUTRA) was used to evaluate the potential impact of groundwater flow on heat flow along two different regional groundwater flow paths. Limited in situ permeability (k) data from the CRBG are compatible with a steep permeability decrease (approximately 3.5 orders of magnitude) at 600–900 m depth and approximately 40°C. Numerical simulations incorporating this permeability decrease demonstrate that regional groundwater flow can explain lower-than-expected heat flow in these highly anisotropic (kx/kz ~ 104) continental flood basalts. Simulation results indicate that the abrupt reduction in permeability at approximately 600 m depth results in an equivalently abrupt transition from a shallow region where heat flow is affected by groundwater flow to a deeper region of conduction-dominated heat flow. Most existing heat-flow measurements within the CRBG are from shallower than 600 m depth or near regional groundwater discharge zones, so that heat-flow maps generated using these data are likely influenced by groundwater flow. Substantial k decreases at similar temperatures have also been observed in the volcanic rocks of the adjacent Cascade Range volcanic arc and at Kilauea Volcano, Hawaii, where they result from low-temperature hydrothermal alteration.

  12. Space-Time Insight | Open Energy Information

    Open Energy Info (EERE)

    Space-Time Insight Jump to: navigation, search Name: Space-Time Insight Address: 45680 Northport Loop East Place: Fremont, California Zip: 94538 Region: Bay Area Sector: Efficiency...

  13. Insights into Methyltransferase Specificity and Bioactivity of...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Insights into Methyltransferase Specificity and Bioactivity of Derivatives of the Antibiotic Plantazolicin Citation Details In-Document Search Title: Insights into ...

  14. A Carbon Flux Super Site. New Insights and InnovativeAtmosphere...

    Office of Scientific and Technical Information (OSTI)

    Flux Super Site. New Insights and Innovative Atmosphere-Terrestrial Carbon Exchange Measurements and Modeling Citation Details In-Document Search Title: A Carbon Flux Super Site. ...

  15. Insight into Alzheimer's, cancer, anemia gleaned from ribosome research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Insights from ribosome research Insight into Alzheimer's, cancer, anemia gleaned from ribosome research Groundbreaking study of the human ribosome reveals tiny molecular machine is more versatile than previously understood December 22, 2014 The newly discovered rolling movement shown in (A) three-dimensional cryo-electron microscopy image of ribosome, and (B) computer-generated atomic-resolution model of the human ribosome consistent with microscopy. Figure 3. The newly discovered rolling

  16. Ribosome research in atomic detail offers potential insights into cancer,

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    anemia, Alzheimer's Ribosome research offers potential insights into cancer Ribosome research in atomic detail offers potential insights into cancer, anemia, Alzheimer's A groundbreaking study of the human ribosome is revealing that the tiny molecular machine is more versatile than previously understood. July 3, 2014 Figure 3. The newly discovered rolling movement shown in (A) three-dimensional cryo-electron microscopy image of ribosome, and (B) computer-generated atomic-resolution model of

  17. Macroeconomic Activity Module

    Gasoline and Diesel Fuel Update (EIA)

    of employment by industry is industrial output. Both current and lagged output values enter in the employment specification, reflecting the tendency of firms to hire employees in...

  18. Comparative Analysis of Modeling Studies on China's Future Energy and Emissions Outlook

    SciTech Connect (OSTI)

    Zheng, Nina; Zhou, Nan; Fridley, David

    2010-09-01

    The past decade has seen the development of various scenarios describing long-term patterns of future Greenhouse Gas (GHG) emissions, with each new approach adding insights to our understanding of the changing dynamics of energy consumption and aggregate future energy trends. With the recent growing focus on China's energy use and emission mitigation potential, a range of Chinese outlook models have been developed across different institutions including in China's Energy Research Institute's 2050 China Energy and CO2 Emissions Report, McKinsey & Co's China's Green Revolution report, the UK Sussex Energy Group and Tyndall Centre's China's Energy Transition report, and the China-specific section of the IEA World Energy Outlook 2009. At the same time, the China Energy Group at Lawrence Berkeley National Laboratory (LBNL) has developed a bottom-up, end-use energy model for China with scenario analysis of energy and emission pathways out to 2050. A robust and credible energy and emission model will play a key role in informing policymakers by assessing efficiency policy impacts and understanding the dynamics of future energy consumption and energy saving and emission reduction potential. This is especially true for developing countries such as China, where uncertainties are greater while the economy continues to undergo rapid growth and industrialization. A slightly different assumption or storyline could result in significant discrepancies among different model results. Therefore, it is necessary to understand the key models in terms of their scope, methodologies, key driver assumptions and the associated findings. A comparative analysis of LBNL's energy end-use model scenarios with the five above studies was thus conducted to examine similarities and divergences in methodologies, scenario storylines, macroeconomic drivers and assumptions as well as aggregate energy and emission scenario results. Besides directly tracing different energy and CO{sub 2} savings potential back to the underlying strategies and combination of efficiency and abatement policy instruments represented by each scenario, this analysis also had other important but often overlooked findings.

  19. AVTA: 2010 Honda Insight HEV Testing Results

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The following reports describe results of testing done on a 2010 Honda Insight hybrid-electric vehicle. Baseline and other data collected at Idaho National Laboratory is in the attached documents. Baseline and battery testing data collected at Argonne National Laboratory is available in summary and CSV form on the Argonne Downloadable Dynometer Database site (http://www.anl.gov/energy-systems/group/downloadable-dynamometer-databas...). Taken together, these reports give an overall view of how this vehicle functions under extensive testing.

  20. Decision insight into stakeholder conflict for ERN.

    SciTech Connect (OSTI)

    Siirola, John; Tidwell, Vincent Carroll; Benz, Zachary O.; Stansbury, Melanie; Richards, Elizabeth H.; Turnley, Jessica Glicken; Warrender, Christina E.; Morrow, James Dan

    2012-02-01

    Participatory modeling has become an important tool in facilitating resource decision making and dispute resolution. Approaches to modeling that are commonly used in this context often do not adequately account for important human factors. Current techniques provide insights into how certain human activities and variables affect resource outcomes; however, they do not directly simulate the complex variables that shape how, why, and under what conditions different human agents behave in ways that affect resources and human interactions related to them. Current approaches also do not adequately reveal how the effects of individual decisions scale up to have systemic level effects in complex resource systems. This lack of integration prevents the development of more robust models to support decision making and dispute resolution processes. Development of integrated tools is further hampered by the fact that collection of primary data for decision-making modeling is costly and time consuming. This project seeks to develop a new approach to resource modeling that incorporates both technical and behavioral modeling techniques into a single decision-making architecture. The modeling platform is enhanced by use of traditional and advanced processes and tools for expedited data capture. Specific objectives of the project are: (1) Develop a proof of concept for a new technical approach to resource modeling that combines the computational techniques of system dynamics and agent based modeling, (2) Develop an iterative, participatory modeling process supported with traditional and advance data capture techniques that may be utilized to facilitate decision making, dispute resolution, and collaborative learning processes, and (3) Examine potential applications of this technology and process. The development of this decision support architecture included both the engineering of the technology and the development of a participatory method to build and apply the technology. Stakeholder interaction with the model and associated data capture was facilitated through two very different modes of engagement, one a standard interface involving radio buttons, slider bars, graphs and plots, while the other utilized an immersive serious gaming interface. The decision support architecture developed through this project was piloted in the Middle Rio Grande Basin to examine how these tools might be utilized to promote enhanced understanding and decision-making in the context of complex water resource management issues. Potential applications of this architecture and its capacity to lead to enhanced understanding and decision-making was assessed through qualitative interviews with study participants who represented key stakeholders in the basin.

  1. Insights from UT Austin Energy Poll

    Broader source: Energy.gov [DOE]

    Insights from UT Austin Energy Poll on U.S. Consumer Attitudes, July 24, 2013, Sheril Kirshenbaum, director of The Energy Poll.

  2. Selecting Solar: Insights into Residential Photovoltaic (PV)...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Selecting Solar: Insights into Residential Photovoltaic (PV) Quote Variation Carolyn Davidson and Robert Margolis National Renewable Energy Laboratory Technical Report NREL...

  3. Better Buildings Neighborhood Program Business Models Guide: HVAC Contractor Business Model Conclusion

    Broader source: Energy.gov [DOE]

    Better Buildings Neighborhood Program Business Models Guide: HVAC Contractor Business Model Conclusion, Summary of HVAC Contractor Insights.

  4. NREL: Technology Deployment - DGIC Interconnection Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    DGIC Interconnection Insights The Distributed Generation Interconnection Collaborative (DGIC) Insights provide answers to questions posed by DGIC participants, deliver timely updates on pressing interconnection issues, and disseminates analysis findings to inform decision making and planning. Utility Owned Roof Top Solar March 2016 by Kristen Ardani, National Renewable Energy Laboratory (NREL) These leaders are pioneering utility-owned rooftop solar programs to broaden the reach of solar PV

  5. Economic Model For a Return on Investment Analysis of United States Government High Performance Computing (HPC) Research and Development (R & D) Investment

    SciTech Connect (OSTI)

    Joseph, Earl C.; Conway, Steve; Dekate, Chirag

    2013-09-30

    This study investigated how high-performance computing (HPC) investments can improve economic success and increase scientific innovation. This research focused on the common good and provided uses for DOE, other government agencies, industry, and academia. The study created two unique economic models and an innovation index: 1 A macroeconomic model that depicts the way HPC investments result in economic advancements in the form of ROI in revenue (GDP), profits (and cost savings), and jobs. 2 A macroeconomic model that depicts the way HPC investments result in basic and applied innovations, looking at variations by sector, industry, country, and organization size.  A new innovation index that provides a means of measuring and comparing innovation levels. Key findings of the pilot study include: IDC collected the required data across a broad set of organizations, with enough detail to create these models and the innovation index. The research also developed an expansive list of HPC success stories.

  6. Neutrons provide new insights into human cell behavior

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Neutrons provide new insights into human cell behavior Community Connections: Your link to ... All Issues submit Neutrons provide new insights into human cell behavior Physics and ...

  7. Neutrons provide new insights into human cell behavior

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Neutrons provide new insights into human cell behavior Alumni Link: Opportunities, News ... All Issues submit Neutrons provide new insights into human cell behavior Physics and ...

  8. Building America Whole-House Solutions for New Homes: Insight...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Building America Whole-House Solutions for New Homes: Insight Homes, Seaford, Delaware Case study of Insight Homes, who worked with the Building America research partner IBACOS to ...

  9. ALS Gives Chevron Scientists New Insights into Corrosion Resistance

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Gives Chevron Scientists New Insights into Corrosion Resistance ALS Gives Chevron Scientists New Insights into Corrosion Resistance Print Thursday, 25 July 2013 13:44 In the...

  10. Voices of Experience: New Guide Offers Utilities' Insights on...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Voices of Experience: New Guide Offers Utilities' Insights on Engaging with Smart Grid Customers Voices of Experience: New Guide Offers Utilities' Insights on Engaging with Smart ...

  11. Structural insights into electron transfer in caa[subscript 3...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Structural insights into electron transfer in caasubscript 3-type cytochrome oxidase Citation Details In-Document Search Title: Structural insights into electron ...

  12. Insight into Alzheimer's, cancer, anemia gleaned from ribosome...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Insights from ribosome research Insight into Alzheimer's, cancer, anemia gleaned from ribosome research Groundbreaking study of the human ribosome reveals tiny molecular machine is...

  13. Physics of Reliability: Evaluating Design Insights for Component...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Funding Opportunity Physics of Reliability: Evaluating Design Insights for ...

  14. Structural and mechanistic insights into Mps1 kinase activation...

    Office of Scientific and Technical Information (OSTI)

    Structural and mechanistic insights into Mps1 kinase activation Citation Details In-Document Search Title: Structural and mechanistic insights into Mps1 kinase activation Mps1 is ...

  15. Better Buildings Neighborhood Program Business Models Guide: Non-Utility Program Administrator Conclusion

    Broader source: Energy.gov [DOE]

    Better Buildings Neighborhood Program Business Models Guide: Conclusion, Summary of Non-utility Program Administrator Insights.

  16. Role of positive ions on the surface production of negative ions in a fusion plasma reactor type negative ion sourceInsights from a three dimensional particle-in-cell Monte Carlo collisions model

    SciTech Connect (OSTI)

    Fubiani, G.; Boeuf, J. P. [Universit de Toulouse, UPS, INPT, LAPLACE (Laboratoire Plasma et Conversion d'Energie), 118 route de Narbonne, F-31062 Toulouse cedex 9 (France) [Universit de Toulouse, UPS, INPT, LAPLACE (Laboratoire Plasma et Conversion d'Energie), 118 route de Narbonne, F-31062 Toulouse cedex 9 (France); CNRS, LAPLACE, F-31062 Toulouse (France)

    2013-11-15

    Results from a 3D self-consistent Particle-In-Cell Monte Carlo Collisions (PIC MCC) model of a high power fusion-type negative ion source are presented for the first time. The model is used to calculate the plasma characteristics of the ITER prototype BATMAN ion source developed in Garching. Special emphasis is put on the production of negative ions on the plasma grid surface. The question of the relative roles of the impact of neutral hydrogen atoms and positive ions on the cesiated grid surface has attracted much attention recently and the 3D PIC MCC model is used to address this question. The results show that the production of negative ions by positive ion impact on the plasma grid is small with respect to the production by atomic hydrogen or deuterium bombardment (less than 10%)

  17. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Caterpillar, Sandia CRADA Opens Door to Multiple Research Projects Capabilities, Computational Modeling & Simulation, CRF, Materials Science, Modeling, Modeling, Modeling & ...

  18. Insights from Human/Mouse genome comparisons

    SciTech Connect (OSTI)

    Pennacchio, Len A.

    2003-03-30

    Large-scale public genomic sequencing efforts have provided a wealth of vertebrate sequence data poised to provide insights into mammalian biology. These include deep genomic sequence coverage of human, mouse, rat, zebrafish, and two pufferfish (Fugu rubripes and Tetraodon nigroviridis) (Aparicio et al. 2002; Lander et al. 2001; Venter et al. 2001; Waterston et al. 2002). In addition, a high-priority has been placed on determining the genomic sequence of chimpanzee, dog, cow, frog, and chicken (Boguski 2002). While only recently available, whole genome sequence data have provided the unique opportunity to globally compare complete genome contents. Furthermore, the shared evolutionary ancestry of vertebrate species has allowed the development of comparative genomic approaches to identify ancient conserved sequences with functionality. Accordingly, this review focuses on the initial comparison of available mammalian genomes and describes various insights derived from such analysis.

  19. Network-based Analysis and Insights | NISAC

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NISACNetwork-based Analysis and Insights content top Chemical Supply Chain Analysis Posted by Admin on Mar 1, 2012 in | Comments 0 comments Chemical Supply Chain Analysis NISAC has developed a range of capabilities for analyzing the consequences of disruptions to the chemical manufacturing industry. Each capability provides a different but complementary perspective on the questions of interest-questions like Given an event, will the entire chemical sector be impacted or just parts? Which

  20. Insights from an overview of four PRAs

    SciTech Connect (OSTI)

    Fitzpatrick, R.; Arrieta, L.; Teichmann, T.; Davis, P.

    1986-01-01

    This paper summarizes the findings of an investigation of four probabilistic risk assessments (PRAs), those for Millstone 3, Seabrook, Shoreham, and Oconee 3, performed by Brookhaven National Laboratory (BNL) for the Reliability and Risk Assessment Branch of the US Nuclear Regulatory Commission (NRC). This group of four PRAs was subjected to an overview process with the basic goal of ascertaining what insights might be gained (beyond those already documented within the individual PRAs) by an independent evaluation of the group with respect to nuclear plant safety and vulnerability. Specifically, the objectives of the study were (1) to identify and rank initiators, systems, components, and failure modes from dominant accident sequences according to their contribution to core melt probability and public risk; and (2) to derive from this process plant-specific and generic insights. The effort was not intended to verify the specific details and results of each PRA but rather - having accepted the results - to see what they might mean in a more global context. The NRC had previously sponsored full detailed reviews of each of these PRAs, but only two, those for Millstone 3 and Shoreham, were completed and documented in time to allow their consideration within the study. This paper also presents some comments and insights into the amenability of certain features of these PRAs to this type of overview process.

  1. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Enzyme Structure Provides Insights into Cancer and Aging Print Wednesday, 25 February 2009 00:00 XPD helicase is an enzyme...

  2. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Permalink Wind Generator Modeling Computational Modeling & Simulation, Energy, Energy Surety, Grid Integration, Infrastructure Security, Modeling, Modeling & Analysis, News, News & Events, Renewable Energy, SMART Grid, Systems Analysis, Transmission Grid Integration, Wind Energy Wind Generator Modeling This modular block diagram represents the major components of the generic dynamic wind turbine generator models. Model blocks and parameters are used to represent the different wind

  3. Insights on activation enthalpy for non-Schmid slip in body-centered cubic metals

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hale, Lucas M.; Lim, Hojun; Zimmerman, Jonathan A.; Battaile, Corbett C.; Weinberger, Christopher R.

    2014-12-18

    We use insights gained from atomistic simulation to develop an activation enthalpy model for dislocation slip in body-centered cubic iron. Furthermore, using a classical potential that predicts dislocation core stabilities consistent with ab initio predictions, we quantify the non-Schmid stress-dependent effects of slip. The kink-pair activation enthalpy is evaluated and a model is identified as a function of the general stress state. Thus, our model enlarges the applicability of the classic Kocks activation enthalpy model to materials with non-Schmid behavior.

  4. Modeling diffusion of electrical appliances in the residential sector

    SciTech Connect (OSTI)

    McNeil, Michael A.; Letschert, Virginie E.

    2009-11-22

    This paper presents a methodology for modeling residential appliance uptake as a function of root macroeconomic drivers. The analysis concentrates on four major energy end uses in the residential sector: refrigerators, washing machines, televisions and air conditioners. The model employs linear regression analysis to parameterize appliance ownership in terms of household income, urbanization and electrification rates according to a standard binary choice (logistic) function. The underlying household appliance ownership data are gathered from a variety of sources including energy consumption and more general standard of living surveys. These data span a wide range of countries, including many developing countries for which appliance ownership is currently low, but likely to grow significantly over the next decades as a result of economic development. The result is a 'global' parameterization of appliance ownership rates as a function of widely available macroeconomic variables for the four appliances studied, which provides a reliable basis for interpolation where data are not available, and forecasting of ownership rates on a global scale. The main value of this method is to form the foundation of bottom-up energy demand forecasts, project energy-related greenhouse gas emissions, and allow for the construction of detailed emissions mitigation scenarios.

  5. Insights from Smart Meters: Identifying Specific Actions, Behaviors...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Drive Savings in Behavior-Based Programs Insights from Smart Meters: Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs In ...

  6. Plasma Turbulence Simulations Reveal Promising Insight for Fusion...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Insight for Fusion Energy By Argonne National Laboratory March 31, 2014 Tweet Widget Google Plus One Share on Facebook Simulation of microturbulence in a tokamak fusion device. ...

  7. Bob Jaffe, Massachusetts Institute of Technology, Insights from...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Bob Jaffe, Massachusetts Institute of Technology, Insights from the Energy Critical Elements Policy Study by the American Physical Society and Material Research Society Bob Jaffe, ...

  8. Towards a deeper insight into strongly correlated electron systems...

    Office of Scientific and Technical Information (OSTI)

    and theory Citation Details In-Document Search Title: Towards a deeper insight into strongly correlated electron systems- the symbiosis between experiment and theory Authors: ...

  9. Economic evolutions and their resilience: a model

    SciTech Connect (OSTI)

    Breitenecker, M.; Gruemm, H.

    1981-04-01

    The report designs a highly aggregated macroeconomic model that can be formulated in terms of a system of ordinary differential equations. The report consists of two parts supplementing each other in a sort of symbiosis. One part is the abstract structure of the equations - that is, the individual dependence of the time variations of the state variables (which span the state space) on the variables themselves (which in this model are E, K, and L). The other part is the parameter space, each point of which is a set of parameter values that have a well-defined economic meaning and thereby endow the system with economic content. (Copyright (c) 1981, International Institute for Applied Systems Analysis.)

  10. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    PVLibMatlab Permalink Gallery Sandia Labs Releases New Version of PVLib Toolbox Modeling, News, Photovoltaic, Solar Sandia Labs Releases New Version of PVLib Toolbox Sandia has released version 1.3 of PVLib, its widely used Matlab toolbox for modeling photovoltaic (PV) power systems. The version 1.3 release includes the following added functions: functions to estimate parameters for popular PV module models, including PVsyst and the CEC '5 parameter' model a new model of the effects of solar

  11. The National Energy Modeling System: An overview 1998

    SciTech Connect (OSTI)

    1998-02-01

    The National Energy Modeling System (NEMS) is a computer-based, energy-economy modeling system of US energy markets for the midterm period through 2020. NEMS projects the production, imports, conversion, consumption, and prices of energy, subject to assumptions on macroeconomic and financial factors world energy markets, resource availability and costs, behavior and technological choice criteria, cost and performance characteristics of energy technologies, and demographics. This report presents an overview of the structure and methodology of NEMS and each of its components. The first chapter provides a description of the design and objectives of the system, followed by a chapter on the overall modeling structure and solution algorithm. The remainder of the report summarizes the methodology and scope of the component modules of NEMS. The model descriptions are intended for readers familiar with terminology from economics, operations research, and energy modeling. 21 figs.

  12. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Engine Combustion/Modeling Modelingadmin2015-10-28T01:54:52+00:00 Modelers at the CRF are developing high-fidelity simulation tools for engine combustion and detailed micro-kinetic, surface chemistry modeling tools for catalyst-based exhaust aftertreatment systems. The engine combustion modeling is focused on developing Large Eddy Simulation (LES). LES is being used with closely coupled key target experiments to reveal new understanding of the fundamental processes involved in engine combustion

  13. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reacting Flow/Modeling Modelingadmin2015-10-28T02:39:13+00:00 Turbulence models typically involve coarse-graining and/or time averaging. Though adequate for modeling mean transport, this approach does not address turbulence-microphysics interactions that are important in combustion processes. Subgrid models are developed to represent these interactions. The CRF has developed a fundamentally different representation of these interactions that does not involve distinct coarse-grained and subgrid

  14. Better Buildings Neighborhood Program Business Models Guide

    Broader source: Energy.gov [DOE]

    Uses lessons learned from Better Buildings grantees, existing data, and private sector insights to highlight business models that can help develop a sustainable residential energy efficiency market.

  15. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    WVMinputs-outputs Permalink Gallery Sandia Labs releases wavelet variability model (WVM) Modeling, News, Photovoltaic, Solar Sandia Labs releases wavelet variability model (WVM) When a single solar photovoltaic (PV) module is in full sunlight, then is shaded by a cloud, and is back in full sunlight in a matter of seconds, a sharp dip then increase in power output will result. However, over an entire PV plant, clouds will often uncover some modules even as they cover others, [...] By Andrea

  16. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A rail tank car of the type used to transport crude oil across North America. Recent incidents have raised concerns about the safety of this practice, which the DOE-DOT-sponsored team is investigating. (photo credit: Harvey Henkelmann) Permalink Gallery Expansion of DOE-DOT Tight Oil Research Work Capabilities, Carbon Capture & Storage, Carbon Storage, Energy, Energy Assurance, Energy Assurance, Fuel Options, Infrastructure Assurance, Infrastructure Security, Modeling, Modeling, Modeling

  17. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Monte Carlo modeling it was found that for noisy signals with a significant background component, accuracy is improved by fitting the total emission data which includes the...

  18. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... Renewable Energy, Research & Capabilities, Wind Energy, Wind News|0 Comments Read More ... Energy, Research & Capabilities, Water Power Sandia Modifies Delft3D Turbine Model ...

  19. MARKAL-MACRO: A linked model for energy-economy analysis

    SciTech Connect (OSTI)

    Manne, A.S.; Wene, C.O.

    1992-02-01

    MARKAL-MACRO is an experiment in model linkage for energy and economy analysis. This new tool is intended as an improvement over existing methods for energy strategy assessment. It is designed specifically for estimating the costs and analyzing the technologies proposed for reducing environmental risks such as global climate change or regional air pollution. The greenhouse gas debate illustrates the usefulness of linked energy-economy models. A central issue is the coupling between economic growth, the level of energy demands, and the development of an energy system to supply these demands. The debate is often connected with alternative modeling approaches. The competing philosophies may be labeled ``top-down macroeconomic`` and ``bottom-up engineering`` perspectives. MARKAL is a systems engineering (physical process) analysis built on the concept of a Reference Energy System (RES). MARKAL is solved by means of dynamic linear programming. In most applications, the end use demands are fixed, and an economically efficient solution is obtained by minimizing the present value of energy system`s costs throughout the planning horizon. MACRO is a macroeconomic model with an aggregated view of long-term economic growth. The basis input factors of production are capital, labor and individual forms of energy. MACRO is solved by nonlinear optimization.

  20. MARKAL-MACRO: A linked model for energy-economy analysis

    SciTech Connect (OSTI)

    Manne, A.S. ); Wene, C.O. Chalmers Univ. of Tech., Goeteborg )

    1992-02-01

    MARKAL-MACRO is an experiment in model linkage for energy and economy analysis. This new tool is intended as an improvement over existing methods for energy strategy assessment. It is designed specifically for estimating the costs and analyzing the technologies proposed for reducing environmental risks such as global climate change or regional air pollution. The greenhouse gas debate illustrates the usefulness of linked energy-economy models. A central issue is the coupling between economic growth, the level of energy demands, and the development of an energy system to supply these demands. The debate is often connected with alternative modeling approaches. The competing philosophies may be labeled top-down macroeconomic'' and bottom-up engineering'' perspectives. MARKAL is a systems engineering (physical process) analysis built on the concept of a Reference Energy System (RES). MARKAL is solved by means of dynamic linear programming. In most applications, the end use demands are fixed, and an economically efficient solution is obtained by minimizing the present value of energy system's costs throughout the planning horizon. MACRO is a macroeconomic model with an aggregated view of long-term economic growth. The basis input factors of production are capital, labor and individual forms of energy. MACRO is solved by nonlinear optimization.

  1. Ventana's Energy, Environment, Economy-Society (E3S) Model |...

    Open Energy Info (EERE)

    Organization: Ventana Systems Inc. Partner: United States Department of Energy Sector: Climate, Energy Topics: Co-benefits assessment, - Macroeconomic, Pathways analysis...

  2. Thermal Evaluation of the Honda Insight Battery Pack: Preprint

    SciTech Connect (OSTI)

    Zolot, M.D.; Kelly, K.; Keyser, M.; Mihalic, M.; Pesaran, A.; Hieronymus, A.

    2001-06-18

    The hybrid vehicle test efforts at National Renewable Energy Laboratory (NREL), with a focus on the Honda Insight's battery thermal management system, are presented. The performance of the Insight's high voltage NiMH battery pack was characterized by conducting in-vehicle dynamometer testing at Environmental Testing Corporation's high altitude dynamometer test facility, on-road testing in the Denver area, and out-of-car testing in NREL's Battery Thermal Management Laboratory. It is concluded that performance does vary considerably due to thermal conditions the pack encounters. The performance variations are due to both inherent NiMH characteristics, and the Insight's thermal management system.

  3. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NASA Earth at Night Video EC, Energy, Energy Efficiency, Global, Modeling, News & Events, Solid-State Lighting, Videos NASA Earth at Night Video Have you ever wondered what the ...

  4. Structural Insight into the Regulation of the SNARE Assembly...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Insight into the Regulation of the SNARE Assembly by the Cell Polarity Protein Sro7 The cells that comprise many tissues are polarized, meaning that they have distinct 'sides' with...

  5. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the...

  6. Insights from Smart Meters: The Potential for Peak Hour Savings...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Insights from Smart Meters: The Potential for Peak Hour Savings from Behavior-Based Programs This report focuses on one example of the value that analysis of this data can provide: ...

  7. Worldwide Trends in Energy Use and Efficiency: Key Insights from...

    Open Energy Info (EERE)

    Trends in Energy Use and Efficiency: Key Insights from International Energy Agency (IEA) Indicator Analysis in Support of the Group of Eight (G8) Plan of Action Jump to:...

  8. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism...

  9. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Enzyme Structure Provides Insights into Cancer and Aging Print Wednesday, 25 February 2009 00:00 XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight

  10. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights High-Pressure MOF Research Yields Structural Insights Print Wednesday, 26 February 2014 00:00 Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate

  11. Sandia National Laboratories: Global Insight, Inc. / Department of Labor

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Facebook Twitter YouTube Flickr RSS Working with Sandia Global Insight, Inc. / Department of Labor Global Insight, Inc. (GII), was created by combining DRI (formerly Data Resources, Inc.) and WEFA (formerly Wharton Econometric Forecasting Associates). Due to copyright/distribution laws being derived from a proprietary service that Sandia pays for, Sandia can no longer provide GII factor information at this website. However, Sandia will continue to supply the DOL and the "combined key

  12. Voices of Experience | Insights into Advanced Distribution Management

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Systems (February 2015) | Department of Energy Experience | Insights into Advanced Distribution Management Systems (February 2015) Voices of Experience | Insights into Advanced Distribution Management Systems (February 2015) The American Recovery and Reinvestment Act (ARRA) of 2009 spurred investments in smart grid technology and programs at utilities across the country. The Smart Grid Investment Grant program and Smart Grid Demonstration projects that it funded provided unprecedented

  13. Voices of Experience: Insights on Smart Grid Customer Engagement (July

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    2013) | Department of Energy Experience: Insights on Smart Grid Customer Engagement (July 2013) Voices of Experience: Insights on Smart Grid Customer Engagement (July 2013) The success of the Smart Grid will depend in part on consumers taking a more proactive role in managing their energy use. This document is the result of a nine-month effort to compile information on the successful approaches used by utilities to engage customers regarding smart grid technology deployments. Voices of

  14. Voices of Experience: New Guide Offers Utilities' Insights on Engaging

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    with Smart Grid Customers | Department of Energy Voices of Experience: New Guide Offers Utilities' Insights on Engaging with Smart Grid Customers Voices of Experience: New Guide Offers Utilities' Insights on Engaging with Smart Grid Customers July 11, 2013 - 10:44am Addthis Eric Lightner Eric Lightner Director of the Federal Smart Grid Task Force in the Office of Electricity Delivery and Energy Reliability The smart grid is creating numerous new opportunities for consumers to better manage

  15. Structural insights into [mu]-opioid receptor activation (Journal Article)

    Office of Scientific and Technical Information (OSTI)

    | SciTech Connect Structural insights into [mu]-opioid receptor activation Citation Details In-Document Search Title: Structural insights into [mu]-opioid receptor activation Authors: Huang, Weijiao ; Manglik, Aashish ; Venkatakrishnan, A.J. ; Laeremans, Toon ; Feinberg, Evan N. ; Sanborn, Adrian L. ; Kato, Hideaki E. ; Livingston, Kathryn E. ; Thorsen, Thor S. ; Kling, Ralf C. ; Granier, Sébastien ; Gmeiner, Peter ; Husbands, Stephen M. ; Traynor, John R. ; Weis, William I. ; Steyaert, Jan

  16. Nuclear magnetic resonance offers new insights into Pu 239

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nuclear magnetic resonance offers new insights into Pu 239 Nuclear magnetic resonance offers new insights into Pu 239 Fingerprint of element found by LANL/Japanese team. May 29, 2012 How would the detonation of a nuclear energy source afffect an incoming asteroid? Georgios Koutroulakis and H. Yasuoka in the condensed-matter NMR lab at Los Alamos National Laboratory after having observed the magnetic resonance signal of Pu 239 for the first time. Get Expertise Scientist Eric Bauer Condensed

  17. Anthropogenic plutonium-244 in the environment: Insights into plutonium's

    Office of Scientific and Technical Information (OSTI)

    longest-lived isotope (Journal Article) | SciTech Connect Anthropogenic plutonium-244 in the environment: Insights into plutonium's longest-lived isotope Citation Details In-Document Search Title: Anthropogenic plutonium-244 in the environment: Insights into plutonium's longest-lived isotope Authors: Armstrong, Christopher R. ; Brant, Heather A. ; Nuessle, Patterson R. ; Hall, Gregory ; Cadieux, James R. Publication Date: 2016-02-22 OSTI Identifier: 1252475 Report Number(s):

  18. Jefferson Lab holds educational, insightful science lectures in June |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Jefferson Lab holds educational, insightful science lectures in June Jefferson Lab holds educational, insightful science lectures in June June 11, 2007 Jefferson Lab is hosting two free, public lectures on consecutive evenings in June. The Monday, June 18, presentation highlights the genius and scientific discoveries of Benjamin Franklin. By establishing that lightning is electrical and that electricity involves charge, Franklin's research opened the way for many new discoveries. Fred Dylla,

  19. Katharine Page: Atomic-level insights for better materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Katharine Page: Atomic-level insights for better materials Alumni Link: Opportunities, News and Resources for Former Employees Latest Issue:September 2015 all issues All Issues » submit Katharine Page: Atomic-level insights for better materials Page's research supports materials' advances that could have wide-ranging impact, investigating, manipulating and manufacturing nano-particles. May 1, 2014 Katherine Page Katherine Page Contact Linda Anderman Email A Love for Science Impassioned by

  20. ALS Gives Chevron Scientists New Insights into Corrosion Resistance

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Gives Chevron Scientists New Insights into Corrosion Resistance ALS Gives Chevron Scientists New Insights into Corrosion Resistance Print Thursday, 25 July 2013 13:44 In the chemical environments common in energy production plants, steel pipes and equipment can accumulate layers of iron sulfide, some of which are corrosion resistant and provide protection to the steel surface. Understanding how operating conditions affect steel surface layers can improve corrosion rate estimates, decreasing

  1. Crystal Structures of Phosphite Dehydrogenase Provide Insights into

    Office of Scientific and Technical Information (OSTI)

    Nicotinamide Cofactor Regeneration (Journal Article) | SciTech Connect SciTech Connect Search Results Journal Article: Crystal Structures of Phosphite Dehydrogenase Provide Insights into Nicotinamide Cofactor Regeneration Citation Details In-Document Search Title: Crystal Structures of Phosphite Dehydrogenase Provide Insights into Nicotinamide Cofactor Regeneration The enzyme phosphite dehydrogenase (PTDH) catalyzes the NAD{sup +}-dependent conversion of phosphite to phosphate and represents

  2. Insights into Methyltransferase Specificity and Bioactivity of Derivatives

    Office of Scientific and Technical Information (OSTI)

    of the Antibiotic Plantazolicin (Journal Article) | SciTech Connect Journal Article: Insights into Methyltransferase Specificity and Bioactivity of Derivatives of the Antibiotic Plantazolicin Citation Details In-Document Search Title: Insights into Methyltransferase Specificity and Bioactivity of Derivatives of the Antibiotic Plantazolicin Authors: Hao, Yue ; Blair, Patricia M. ; Sharma, Abhishek ; Mitchell, Douglas A. ; Nair, Satish K. [1] + Show Author Affiliations (UIUC) Publication Date:

  3. Atomistic insights into aqueous corrosion of copper. (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Atomistic insights into aqueous corrosion of copper. Citation Details In-Document Search Title: Atomistic insights into aqueous corrosion of copper. Corrosion is a fundamental problem in electrochemistry and represents a mode of failure of technologically important materials. Understanding the basic mechanism of aqueous corrosion of metals such as Cu in presence of halide ions is hence essential. Using molecular dynamics simulations incorporating reactive force-field

  4. Structures for Three Membrane Transport Proteins Yield Functional Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structures for Three Membrane Transport Proteins Yield Functional Insights Structures for Three Membrane Transport Proteins Yield Functional Insights Print Wednesday, 27 January 2010 00:00 Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is

  5. Towards a deeper insight into strongly correlated electron systems- the

    Office of Scientific and Technical Information (OSTI)

    symbiosis between experiment and theory (Journal Article) | SciTech Connect Towards a deeper insight into strongly correlated electron systems- the symbiosis between experiment and theory Citation Details In-Document Search Title: Towards a deeper insight into strongly correlated electron systems- the symbiosis between experiment and theory Authors: Fischer, Peter Publication Date: 2007-03-01 OSTI Identifier: 926613 Report Number(s): LBNL--63253 R&D Project: 509201; BnR: KC0202020 DOE

  6. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    in warm dense matter experiments with diffuse interface methods in the ALE-AMR code Wangyi Liu ∗ , John Barnard, Alex Friedman, Nathan Masters, Aaron Fisher, Velemir Mlaker, Alice Koniges, David Eder † August 4, 2011 Abstract In this paper we describe an implementation of a single-fluid inter- face model in the ALE-AMR code to simulate surface tension effects. The model does not require explicit information on the physical state of the two phases. The only change to the existing fluid

  7. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sandia Co-Hosts "Climate Risk Forum: Bridging Climate Science and Actuarial Practice" This Fall event was a follow-up to a Climate and Environment Program Area meeting with the California governor's office in July. There, the California Insurance Commissioner, Dave Jones, recognized the value of Sandia's climate-impact modeling and analysis work, led by Stephen Conrad (manager of Sandia's Resilience and Regulatory Effects Dept.), and wanted to connect that [...] By

  8. Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    diffuse interface methods in ALE-AMR code with application in modeling NDCX-II experiments Wangyi Liu 1 , John Barnard 2 , Alex Friedman 2 , Nathan Masters 2 , Aaron Fisher 2 , Alice Koniges 2 , David Eder 2 1 LBNL, USA, 2 LLNL, USA This work was part of the Petascale Initiative in Computational Science at NERSC, supported by the Director, Office of Science, Advanced Scientific Computing Research, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was performed

  9. Modeling

    SciTech Connect (OSTI)

    Loth, E.; Tryggvason, G.; Tsuji, Y.; Elghobashi, S. E.; Crowe, Clayton T.; Berlemont, A.; Reeks, M.; Simonin, O.; Frank, Th; Onishi, Yasuo; Van Wachem, B.

    2005-09-01

    Slurry flows occur in many circumstances, including chemical manufacturing processes, pipeline transfer of coal, sand, and minerals; mud flows; and disposal of dredged materials. In this section we discuss slurry flow applications related to radioactive waste management. The Hanford tank waste solids and interstitial liquids will be mixed to form a slurry so it can be pumped out for retrieval and treatment. The waste is very complex chemically and physically. The ARIEL code is used to model the chemical interactions and fluid dynamics of the waste.

  10. Project Profile: Physics-Based Reliability Models for Supercritical...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Abengoa logo GE, under the Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Program will be leveraging internally developed models ...

  11. Better Buildings Neighborhood Program Business Models Guide: Executive Summary

    Broader source: Energy.gov [DOE]

    Uses lessons learned from Better Buildings grantees, existing data, and private sector insights to highlight business models that can help develop a sustainable residential energy efficiency market.

  12. Coupled Mechanical-Electrochemical-Thermal Modeling for Accelerated...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling for Accelerated Design of EV Batteries Shriram Santhanagopalan, Chao Zhang, ... provide insight to design improved batteries for electric vehicles III. Work funded ...

  13. Better Buildings Neighborhood Program Business Models Guide: Introduction

    Broader source: Energy.gov [DOE]

    Uses lessons learned from Better Buildings grantees, existing data, and private sector insights to highlight business models that can help develop a sustainable residential energy efficiency market.

  14. Insights from twenty years of bacterial genome sequencing

    SciTech Connect (OSTI)

    Land, Miriam L; Hauser, Loren John; Jun, Se Ran; Nookaew, Intawat; Leuze, Michael Rex; Ahn, Tae-Hyuk; Karpinets, Tatiana V; Lund, Ole; Kora, Guruprasad H; Wassenaar, Trudy; Poudel, Suresh; Ussery, David W

    2015-01-01

    Since the first two complete bacterial genome sequences were published in 1995, the science of bacteria has dramatically changed. Using third-generation DNA sequencing, it is possible to completely sequence a bacterial genome in a few hours and identify some types of methylation sites along the genome as well. Sequencing of bacterial genome sequences is now a standard procedure, and the information from tens of thousands of bacterial genomes has had a major impact on our views of the bacterial world. In this review, we explore a series of questions to highlight some insights that comparative genomics has produced. To date, there are genome sequences available from 50 different bacterial phyla and 11 different archaeal phyla. However, the distribution is quite skewed towards a few phyla that contain model organisms. But the breadth is continuing to improve, with projects dedicated to filling in less characterized taxonomic groups. The clustered regularly interspaced short palindromic repeats (CRISPR)-Cas system provides bacteria with immunity against viruses, which outnumber bacteria by tenfold. How fast can we go? Second-generation sequencing has produced a large number of draft genomes (close to 90 % of bacterial genomes in GenBank are currently not complete); third-generation sequencing can potentially produce a finished genome in a few hours, and at the same time provide methlylation sites along the entire chromosome. The diversity of bacterial communities is extensive as is evident from the genome sequences available from 50 different bacterial phyla and 11 different archaeal phyla. Genome sequencing can help in classifying an organism, and in the case where multiple genomes of the same species are available, it is possible to calculate the pan- and core genomes; comparison of more than 2000 Escherichia coli genomes finds an E. coli core genome of about 3100 gene families and a total of about 89,000 different gene families. Why do we care about bacterial genome sequencing? There are many practical applications, such as genome-scale metabolic modeling, biosurveillance, bioforensics, and infectious disease epidemiology. In the near future, high-throughput sequencing of patient metagenomic samples could revolutionize medicine in terms of speed and accuracy of finding pathogens and knowing how to treat them.

  15. The National Energy Modeling System: An overview

    SciTech Connect (OSTI)

    Not Available

    1994-05-01

    The National Energy Modeling System (NEMS) is a computer-based, energy-economy modeling system of US energy markets for the midterm period of 1990 to 2010. NEMS projects the production, imports, conversion, consumption, and prices of energy, subject to assumptions on macroeconomic and financial factors, world energy markets, resource availability and costs, behavioral and technological choice criteria, cost and performance characteristics of energy technologies, and demographics. This report presents an overview of the structure and methodology of NEMS and each of its components. The first chapter provides a description of the design and objectives of the system. The second chapter describes the modeling structure. The remainder of the report summarizes the methodology and scope of the component modules of NEMS. The model descriptions are intended for readers familiar with terminology from economics, operations research, and energy modeling. Additional background on the development of the system is provided in Appendix A of this report, which describes the EIA modeling systems that preceded NEMS. More detailed model documentation reports for all the NEMS modules are also available from EIA.

  16. National Energy Modeling System (NEMS)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    The National Energy Modeling System (NEMS) is a computer-based, energy-economy modeling system of U.S. through 2030. NEMS projects the production, imports, conversion, consumption, and prices of energy, subject to assumptions on macroeconomic and financial factors, world energy markets, resource availability and costs, behavioral and technological choice criteria, cost and performance characteristics of energy technologies, and demographics. NEMS was designed and implemented by the Energy Information Administration (EIA) of the U.S. Department of Energy (DOE). NEMS can be used to analyze the effects of existing and proposed government laws and regulations related to energy production and use; the potential impact of new and advanced energy production, conversion, and consumption technologies; the impact and cost of greenhouse gas control; the impact of increased use of renewable energy sources; and the potential savings from increased efficiency of energy use; and the impact of regulations on the use of alternative or reformulated fuels. NEMS has also been used for a number of special analyses at the request of the Administration, U.S. Congress, other offices of DOE and other government agencies, who specify the scenarios and assumptions for the analysis. Modules allow analyses to be conducted in energy topic areas such as residential demand, industrial demand, electricity market, oil and gas supply, renewable fuels, etc.

  17. Energy Information Administration NEMS Macroeconomic Activity...

    Gasoline and Diesel Fuel Update (EIA)

    of employment by industry is industrial output. Both current and lagged output values enter in the employment specification, reflecting the tendency of firms to hire employees in...

  18. Microsoft Word - macroeconomic_aeo2012.docx

    Gasoline and Diesel Fuel Update (EIA)

    Gross State Product The MAM projects regional gross regional product in real per capita terms. The equations are in log form. There is an estimated equation for each of the nine...

  19. Selecting Solar. Insights into Residential Photovoltaic (PV) Quote Variation

    SciTech Connect (OSTI)

    Davidson, Carolyn; Margolis, Robert

    2015-10-01

    This analysis leverages available data from EnergySage, an online solar marketplace, to offer the first data-driven characterization of quote variation faced by prospective PV customers, lending early insight into the decisions customers face once they have initial buy-in.

  20. Proteins' Amazing Origami Powers: Insight for Potential Disease Treatments

    Broader source: Energy.gov [DOE]

    Better knowledge of protein folding could in turn provide more insight into the diseases associated with malformed proteins, such as Alzheimer's and Cystic Fibrosis, and potential fixes for those malformations. That in turn could lead to new possibilities for new treatments.

  1. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  2. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  3. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  4. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  5. Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Hewlett Packard Labs Gains Insights with Innovative ALS Research Tools Print For the past eight years, Hewlett Packard Labs, the central research organization of Hewlett Packard Enterprise (HPE), has been using cutting-edge ALS techniques to advance some of their most promising technological research. Hewlett Packard Labs researchers, including Suhas Kumar, Catherine Graves, and John Paul Strachan, recently made the cover of Applied Physics Letters with an ALS-based project that revealed key

  6. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  7. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  8. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  9. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  10. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  11. Insights from Smart Meters: Identifying Specific Actions, Behaviors, and

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Characteristics That Drive Savings in Behavior-Based Programs | Department of Energy Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs Insights from Smart Meters: Identifying Specific Actions, Behaviors, and Characteristics That Drive Savings in Behavior-Based Programs In this report, we use smart meter data to analyze specific actions, behaviors, and characteristics that drive energy savings in a BB program. Specifically, we examine a

  12. New imaging technique provides improved insight into controlling the plasma

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    in fusion experiments | Princeton Plasma Physics Lab New imaging technique provides improved insight into controlling the plasma in fusion experiments By John Greenwald December 9, 2013 Tweet Widget Google Plus One Share on Facebook Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. A key issue for the

  13. New imaging technique provides improved insight into controlling the plasma

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    in fusion experiments | Princeton Plasma Physics Lab New imaging technique provides improved insight into controlling the plasma in fusion experiments By John Greenwald December 9, 2013 Tweet Widget Google Plus One Share on Facebook Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. Graphic representation of 2D images of fluctuating electron temperatures in a cross-section of a confined fusion plasma. A key issue for the

  14. New insights into regulating the gut's microbial community | Argonne

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    National Laboratory insights into regulating the gut's microbial community August 27, 2015 Tweet EmailPrint The human body is home to billions of microbial cells, a number roughly three to 10 times greater than the number of human cells. Many of these microbes reside in the gastrointestinal system, or gut, and form a symbiotic relationship with their human hosts. These "commensal" organisms do not causes illness and in fact provide us with crucial metabolic and nutritional benefits

  15. Design Principles of Coherent Photosynthetic Energy Transport: Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    from Two Dimensional Electronic Spectroscopy | MIT-Harvard Center for Excitonics Design Principles of Coherent Photosynthetic Energy Transport: Insights from Two Dimensional Electronic Spectroscopy November 10, 2009 at 3pm/36-428 Greg Engel Department of Chemistry, The James Franck Institute, University of Chicago engel abstract: Life on earth is effectively solar powered, yet how energy moves through photosynthetic complexes prior to the biochemical steps of photosynthesis is still not

  16. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  17. Enzyme Structure Provides Insights into Cancer and Aging

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Enzyme Structure Provides Insights into Cancer and Aging Print XPD helicase is an enzyme that unwinds the DNA double helix; it is one component of an essential repair mechanism that maintains the integrity of DNA. XPD is unique, however, in that pinpoint mutations of this single protein are responsible for three different human diseases: in xeroderma pigmentosum (XP), extreme sensitivity to sunlight promotes cancer; Cockayne syndrome (CS) involves stunted growth and premature aging;

  18. Mechanistic Insight into the Formation of Cationic Naked Nanocrystals

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Generated Under Equilibrium Control - Joint Center for Energy Storage Research October 24, 2014, Research Highlights Mechanistic Insight into the Formation of Cationic Naked Nanocrystals Generated Under Equilibrium Control Pre-JCESR stripping chemistries (for cationic NC): NOBF4 (strong oxidant, not suitable for many compositions, ~$600/mol) Et3OBF4 (mild, but still causes adatom desorption for some sensitive compositions, ~$800/mol) New ligand-stripping chemistry developed within JCESR:

  19. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  20. High-Pressure MOF Research Yields Structural Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    High-Pressure MOF Research Yields Structural Insights Print Metal-organic frameworks (MOFs) are a remarkable class of relatively new materials that exist as a subclass of a larger group called coordination networks. MOFs have shown promise in a variety of applications ranging from gas storage to ion exchange. The materials are comprised of organic linkers that bridge discrete metal building units. Accurate structural knowledge is key to the understanding of the applicability of these materials,

  1. Structures for Three Membrane Transport Proteins Yield Functional Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  2. Structures for Three Membrane Transport Proteins Yield Functional Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  3. Structures for Three Membrane Transport Proteins Yield Functional Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  4. Plasma Turbulence Simulations Reveal Promising Insight for Fusion Energy |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Princeton Plasma Physics Lab Plasma Turbulence Simulations Reveal Promising Insight for Fusion Energy By Argonne National Laboratory March 31, 2014 Tweet Widget Google Plus One Share on Facebook Simulation of microturbulence in a tokamak fusion device. (Credit: Chad Jones and Kwan-Liu Ma, University of California, Davis; Stephane Ethier, Princeton Plasma Physics Laboratory) Simulation of microturbulence in a tokamak fusion device. (Credit: Chad Jones and Kwan-Liu Ma, University of

  5. Structures for Three Membrane Transport Proteins Yield Functional Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Structures for Three Membrane Transport Proteins Yield Functional Insights Print Cells depend on contact with their outside environment in order to thrive. Two examples illustrate why: In one, information needed to guide cellular processes is constantly transmitted across cell membranes by specialized proteins, and in the other, maintaining the right gradient of ions across the membrane is a process critical to the life and death of a cell. Membrane transport proteins-functioning either as

  6. Insights into capacity loss mechanisms in Li-ion all-solid-state...

    Office of Scientific and Technical Information (OSTI)

    Insights into capacity loss mechanisms in Li-ion all-solid-state batteries with Al anodes Citation Details In-Document Search Title: Insights into capacity loss mechanisms in...

  7. Structural insight into the regulation of MOF in the male-specific...

    Office of Scientific and Technical Information (OSTI)

    Structural insight into the regulation of MOF in the male-specific lethal complex and the non-specific lethal complex Citation Details In-Document Search Title: Structural insight ...

  8. Supramolecular polymerization of a prebiotic nucleoside provides insights into the creation of sequence-controlled polymers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wang, Jun; Bonnesen, Peter V; Rangel, E.; Vallejo, E.; Sanchez-Castillo, Ariadna; Cleaves, II, H. James; Baddorf, Arthur P; Sumpter, Bobby G; Pan, Minghu; Maksymovych, Petro; et al

    2016-01-04

    The self-assembly of a nucleoside on Au(111) was studied to ascertain whether polymerization on well-defined substrates constitutes a promising approach for making sequence-controlled polymers. Scanning tunneling microscopy and density functional theory were used to investigate the self-assembly on Au(111) of (RS)-N9-(2,3-dihydroxypropyl)adenine (DHPA), a plausibly prebiotic nucleoside analog of adenosine. It is found that DHPA molecules self-assemble into a hydrogen-bonded polymer that grows almost exclusively along the herringbone reconstruction pattern, has a two component sequence that is repeated over hundreds of nanometers, and is erasable with electron-induced excitation. Although the sequence is simple, more complicated ones are envisioned if two ormore » more nucleoside types are combined. Because polymerization occurs on a substrate in a dry environment, the success of each combination can be gauged with high-resolution imaging and accurate modeling techniques. The resulting characteristics make nucleoside self-assembly on a substrate an attractive approach for designing sequence-controlled polymers. Moreover, by choosing plausibly prebiotic nucleosides, insights may be provided into how nature created the first sequence-controlled polymers capable of storing information. Such insights, in turn, can inspire new ways of synthesizing sequence-controlled polymers.« less

  9. Selecting Solar: Insights into Residential Photovoltaic (PV) Quote Variation

    SciTech Connect (OSTI)

    Davidson, Carolyn; Margolis, Robert

    2015-10-01

    Before investing in a system, a prospective PV customer must not only have initial concept 'buy in,' but also be able to evaluate the tradeoffs associated with different system parameters. Prospective customers might need to evaluate disparate costs for each system attribute by comparing multiple bids. The difficulty of making such an evaluation with limited information can create a cognitive barrier to proceeding with the investment. This analysis leverages recently available data from EnergySage, an online solar marketplace, to offer the first data-driven characterization of quote variation faced by prospective PV customers, lending early insight into the decisions customers face once they have initial buy-in.

  10. Macro-Industrial Working Group: meeting 1

    U.S. Energy Information Administration (EIA) Indexed Site

    July 24, 2012 Macroeconomic team: Kay Smith, Russ Tarver, Elizabeth Sendich and Vipin Arora WORKING GROUP PRESENTATION FOR DISCUSSION PURPOSES DO NOT QUOTE OR CITE AS RESULTS ARE SUBJECT TO CHANGE Joint Macro-Industrial Working Group: Annual Energy Outlook 2013 Macroeconomic Modeling Plans Presentation Goals 2 July 24 2012 Joint Macroeconomics and Industrial Working Group * Highlight proposed macroeconomic AEO2013 modeling changes * Description of Proposed Reference Case - Highlight short-term

  11. "Omics of the mammalian gut new insights into function

    SciTech Connect (OSTI)

    Lamendella, Regina; Verberkmoes, Nathan C; Jansson, Janet

    2012-01-01

    To understand the role of gut microbes in host health, it is imperative to probe their genetic potential, expression, and ecological status. The current high-throughput sequencing revolution, in addition to advances in mass spectrometry-based proteomics, have recently enabled deep access to these complex environments, and are revealing important insights into the roles of the gastrointestinal (GI) microbiota in host physiology and health. This review discusses examples of how the integration of cutting-edge meta-omics technologies are providing new knowledge about the relationships between host health status in mammals and the microbes inhabiting the GI tract. In addition, we address some promises that these techniques hold for future therapeutic and diagnostic applications.

  12. Structural Insights into the Mechanism of PEPCK Catalysis

    SciTech Connect (OSTI)

    Holyoak,T.; Sullivan, S.; Nowak, T.

    2006-01-01

    Phosphoenolpyruvate carboxykinase catalyzes the reversible decarboxylation of oxaloacetic acid with the concomitant transfer of the {gamma}-phosphate of GTP to form PEP and GDP as the first committed step of gluconeogenesis and glyceroneogenesis. The three structures of the mitochondrial isoform of PEPCK reported are complexed with Mn{sup 2+}, Mn{sup 2+}-PEP, or Mn{sup 2+}-malonate-Mn{sup 2+}GDP and provide the first observations of the structure of the mitochondrial isoform and insight into the mechanism of catalysis mediated by this enzyme. The structures show the involvement of the hyper-reactive cysteine (C307) in the coordination of the active site Mn{sup 2+}. Upon formation of the PEPCK-Mn{sup 2+}-PEP or PEPCK-Mn{sup 2+}-malonate-Mn{sup 2+}GDP complexes, C307 coordination is lost as the P-loop in which it resides adopts a different conformation. The structures suggest that stabilization of the cysteine-coordinated metal geometry holds the enzyme as a catalytically incompetent metal complex and may represent a previously unappreciated mechanism of regulation. A third conformation of the mobile P-loop in the PEPCK-Mn{sup 2+}-malonate-Mn{sup 2+}GDP complex demonstrates the participation of a previously unrecognized, conserved serine residue (S305) in mediating phosphoryl transfer. The ordering of the mobile active site lid in the PEPCK-Mn{sup 2+}-malonate-Mn{sup 2+}GDP complex yields the first observation of this structural feature and provides additional insight into the mechanism of phosphoryl transfer.

  13. Molecular-Level Insights into Photocatalysis from Scanning Probe Microscopy Studies on TiO2(110)

    SciTech Connect (OSTI)

    Henderson, Michael A.; Lyubinetsky, Igor

    2013-06-12

    The field of heterogeneous photocatalysis has grown considerably in the decades since Fujishima and Honda's ground-breaking publications of photoelectrochemistry on TiO2. Numerous review articles continue to point to both progress made in the use of heterogeneous materials (such as TiO2) to perform photoconversion processes, and the many opportunities and challenges in heterogeneous photocatalysis research such as solar energy conversion and environmental remediation. The past decade has also seen an increase in the use of molecular-level approaches applied to model single crystal surfaces in an effort to obtain new insights into photocatalytic phenomena. In particular, scanning probe techniques (SPM) have enabled researchers to take a nanoscale approach to photocatalysis that includes interrogation of the reactivities of specific sites and adsorbates on a model photocatalyst surface. The rutile TiO2(110) surface has become the prototypical oxide single crystal surface for fundamental studies of many interfacial phenomena. In particular, TiO2(110) has become an excellent model surface for probing photochemical and photocatalytic reactions at the molecular level. A variety of experimental approaches have emerged as being ideally suited for studying photochemical reactions on TiO2(110), including desorption-oriented approaches and electronic spectroscopies, but perhaps the most promising techniques for evaluating site-specific properties are those of SPM. In this review, we highlight the growing use of SPM techniques in providing molecular-level insights into surface photochemistry on the model photocatalyst surface of rutile TiO2(110). Our objective is to both illustrate the unique knowledge that scanning probe techniques have already provided the field of photocatalysis, and also to motivate a new generation of effort into the use of such approaches to obtain new insights into the molecular level details of photochemical events occurring at interfaces. Discussion will start with an examination of how scanning probe techniques are being used to characterize the TiO2(110) surface in ways that are relevant to photocatalysis. We will then discuss specific classes of photochemical reaction on TiO2(110) for which SPM has proven indispensible in providing unique molecular-level insights, and conclude with discussion of future areas in which SPM studies may prove valuable to photocatalysis on TiO2. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. I.L. was partially supported by a Pacific Northwest National Laboratory (PNNL) Chemical Imaging Initiative project. PNNL is a multiprogram national laboratory operated for DOE by Battelle.

  14. Structural and mechanistic insights into Mcm2-7 double-hexamer...

    Office of Scientific and Technical Information (OSTI)

    and mechanistic insights into Mcm2-7 double-hexamer assembly and function Sun, Jingchuan Brookhaven National Laboratory (BNL), Upton, NY (United States); Li, Huilin Brookhaven...

  15. Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Funding Opportunity

    Broader source: Energy.gov [DOE]

    The Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) program supports projects that evaluate the degradation and failure mechanisms of concentrating...

  16. New Whole-House Solutions Case Study: Insight Homes, Seaford, Delaware

    Energy Savers [EERE]

    Insight Homes of Bridgeville, Delaware, has worked with Building America's IBACOS team to refine its home designs to achieve HERS scores of 49 to 56 on 40 to 70 homes per year. For Insight Homes, energy efficiency sells. Marketing its homes exclusively based on energy efficiency, Insight Homes sold 38 homes in 2009, 54 in 2010, and 70 homes in 2011, and had a long backlog of orders for new homes in 2012. As a builder in humid East Coast climates, Insight Homes pays particular attention to

  17. Advanced Modeling & Simulation | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Advanced Modeling & Simulation Advanced Modeling & Simulation Advanced Modeling & Simulation ADVANCING THE STATE OF THE ART Innovation advances science. Historically, innovation resulted almost exclusively from fundamental theories combined with observation and experimentation over time. With advancements in engineering, computing power and visualization tools, scientists from all disciplines are gaining insights into physical systems in ways not possible with traditional approaches

  18. Making Sustainable Energy Choices: Insights on the Energy/Water/Land Nexus

    SciTech Connect (OSTI)

    Not Available

    2014-10-01

    This periodic publication summarizes insights from the body of NREL analysis work. In this issue of Analysis Insights, we examine the implications of our energy choices on water, land use, climate, developmental goals, and other factors. Collectively, NREL's work helps policymakers and investors understand and evaluate energy choices within the complex web of connections, or nexus, between energy, water, and land.

  19. ROBUSTNESS OF DECISION INSIGHTS UNDER ALTERNATIVE ALEATORY/EPISTEMIC UNCERTAINTY CLASSIFICATIONS

    SciTech Connect (OSTI)

    Unwin, Stephen D.; Eslinger, Paul W.; Johnson, Kenneth I.

    2013-09-22

    The Risk-Informed Safety Margin Characterization (RISMC) pathway is a set of activities defined under the U.S. Department of Energy Light Water Reactor Sustainability Program. The overarching objective of RISMC is to support plant life-extension decision-making by providing a state-of-knowledge characterization of safety margins in key systems, structures, and components (SSCs). A key technical challenge is to establish the conceptual and technical feasibility of analyzing safety margin in a risk-informed way, which, unlike conventionally defined deterministic margin analysis, would be founded on probabilistic characterizations of SSC performance. Evaluation of probabilistic safety margins will in general entail the uncertainty characterization both of the prospective challenge to the performance of an SSC ("load") and of its "capacity" to withstand that challenge. The RISMC framework contrasts sharply with the traditional probabilistic risk assessment (PRA) structure in that the underlying models are not inherently aleatory. Rather, they are largely deterministic physical/engineering models with ambiguities about the appropriate uncertainty classification of many model parameters. The current analysis demonstrates that if the distinction between epistemic and aleatory uncertainties is to be preserved in a RISMC-like modeling environment, then it is unlikely that analysis insights supporting decision-making will in general be robust under recategorization of input uncertainties. If it is believed there is a true conceptual distinction between epistemic and aleatory uncertainty (as opposed to the distinction being primarily a legacy of the PRA paradigm) then a consistent and defensible basis must be established by which to categorize input uncertainties.

  20. Molecular Insights into the Biosynthesis of the F420 Coenzyme

    SciTech Connect (OSTI)

    Forouhar,F.; Abashidze, M.; Xu, H.; Grochowski, L.; Seetharaman, J.; Hussain, M.; Kuzin, A.; Chen, Y.; Zhou, W.; et al

    2008-01-01

    Coenzyme F420, a hydride carrier, is found in Archaea and some bacteria and has crucial roles in methanogenesis, antibiotic biosynthesis, DNA repair, and activation of antitubercular compounds. CofD, 2-phospho-l-lactate transferase, catalyzes the last step in the biosynthesis of F420-0 (F420 without polyglutamate), by transferring the lactyl phosphate moiety of lactyl(2)diphospho-(5')guanosine to 7,8-didemethyl-8-hydroxy-5-deazariboflavin ribitol (Fo). CofD is highly conserved among F420-producing organisms, and weak sequence homologs are also found in non-F420-producing organisms. This superfamily does not share any recognizable sequence conservation with other proteins. Here we report the first crystal structures of CofD, the free enzyme and two ternary complexes, with Fo and Pi or with Fo and GDP, from Methanosarcina mazei. The active site is located at the C-terminal end of a Rossmann fold core, and three large insertions make significant contributions to the active site and dimer formation. The observed binding modes of Fo and GDP can explain known biochemical properties of CofD and are also supported by our binding assays. The structures provide significant molecular insights into the biosynthesis of the F420 coenzyme. Large structural differences in the active site region of the non-F420-producing CofD homologs suggest that they catalyze a different biochemical reaction.

  1. Verification and validation of the decision analysis model for assessment of tank waste remediation system waste treatment strategies

    SciTech Connect (OSTI)

    Awadalla, N.G.; Eaton, S.C.F.

    1996-09-04

    This document is the verification and validation final report for the Decision Analysis Model for Assessment of Tank Waste Remediation System Waste Treatment Strategies. This model is also known as the INSIGHT Model.

  2. Modeling of laser interactions with composite materials

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Rubenchik, Alexander M.; Boley, Charles D.

    2013-05-07

    In this study, we develop models of laser interactions with composite materials consisting of fibers embedded within a matrix. A ray-trace model is shown to determine the absorptivity, absorption depth, and optical power enhancement within the material, as well as the angular distribution of the reflected light. We also develop a macroscopic model, which provides physical insight and overall results. We show that the parameters in this model can be determined from the ray trace model.

  3. Insights into the structure of mixed CO2/CH4 in gas hydrates

    SciTech Connect (OSTI)

    Everett, Susan M; Rawn, Claudia J; Chakoumakos, Bryan C; Keffer, David J.; Huq, Ashfia; Phelps, Tommy Joe

    2015-01-01

    The exchange of CO2 for CH4 in natural gas hydrates is an attractive approach to methane for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x 5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. High-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules that form the surrounding cages, and resulted in a reduction in the unit cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. These results provide important insights on the impact and mechanisms for exchanging CH4 and CO2.

  4. Insights into the structure of mixed CO2/CH4 in gas hydrates

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Everett, Susan M; Rawn, Claudia J; Chakoumakos, Bryan C; Keffer, David J.; Huq, Ashfia; Phelps, Tommy Joe

    2015-01-01

    The exchange of CO2 for CH4 in natural gas hydrates is an attractive approach to methane for energy production while simultaneously sequestering CO2. In addition to the energy and environmental implications, the solid solution of clathrate hydrate (CH4)1-x(CO2)x 5.75H2O provides a model system to study how the distinct bonding and shapes of CH4 and CO2 influence the structure and properties of the compound. High-resolution neutron diffraction was used to examine mixed CO2/CH4 gas hydrates. CO2-rich hydrates had smaller lattice parameters, which were attributed to the higher affinity of the CO2 molecule interacting with H2O molecules that form the surrounding cages,more » and resulted in a reduction in the unit cell volume. Experimental nuclear scattering densities illustrate how the cage occupants and energy landscape change with composition. These results provide important insights on the impact and mechanisms for exchanging CH4 and CO2.« less

  5. Building America Whole-House Solutions for New Homes: Insight Homes, Seaford, Delaware

    Broader source: Energy.gov [DOE]

    Case study of Insight Homes, who worked with the Building America research partner IBACOS to design HERS-49 homes with high-efficiency HVAC, ducts in insulated crawl spaces, raised heel trusses, dehumidifiers, and central manifold plumbing.

  6. Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi...

    Office of Scientific and Technical Information (OSTI)

    Title: Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi Anemia DNA Repair Pathway Fanconi anemia is a cancer predisposition syndrome caused by defects in the repair ...

  7. Insights On The Thermal History Of The Valles Caldera, New Mexico...

    Open Energy Info (EERE)

    Insights On The Thermal History Of The Valles Caldera, New Mexico- Evidence From Zircon Fission-Track Analysis Jump to: navigation, search OpenEI Reference LibraryAdd to library...

  8. Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar

    Broader source: Energy.gov [DOE]

    The SunShot Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) program is taking a physics- and chemistry-based approach to identifying failure modes...

  9. Promising Fuel Cycle Options for R&D - Results, Insights, and...

    Office of Scientific and Technical Information (OSTI)

    The Fuel Cycle Options (FCO) campaign in the U.S. DOE Fuel Cycle Research & Development ... This paper reports on detailed insights and questions from the results of the study. The ...

  10. Examination of 1D Solar Cell Model Limitations Using 3D SPICE Modeling: Preprint

    SciTech Connect (OSTI)

    McMahon, W. E.; Olson, J. M.; Geisz, J. F.; Friedman, D. J.

    2012-06-01

    To examine the limitations of one-dimensional (1D) solar cell modeling, 3D SPICE-based modeling is used to examine in detail the validity of the 1D assumptions as a function of sheet resistance for a model cell. The internal voltages and current densities produced by this modeling give additional insight into the differences between the 1D and 3D models.

  11. Microscopic insight into the origin of enhanced glass-forming ability of

    Office of Scientific and Technical Information (OSTI)

    metallic melts on micro-alloying (Journal Article) | SciTech Connect Microscopic insight into the origin of enhanced glass-forming ability of metallic melts on micro-alloying Citation Details In-Document Search Title: Microscopic insight into the origin of enhanced glass-forming ability of metallic melts on micro-alloying Extensive efforts have been made to develop metallic-glasses with large casting diameter. Such efforts were hindered by the poor understanding of glass formation mechanisms

  12. Structural Insight into HIV-1 Restriction by MxB (Journal Article) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Insight into HIV-1 Restriction by MxB Citation Details In-Document Search Title: Structural Insight into HIV-1 Restriction by MxB Authors: Fribourgh, Jennifer L. ; Nguyen, Henry C. ; Matreyek, Kenneth A. ; Alvarez, Frances Joan D. ; Summers, Brady J. ; Dewdney, Tamaria G. ; Aiken, Christopher ; Zhang, Peijun ; Engelman, Alan ; Xiong, Yong [1] ; DFCI) [2] ; Pitt) [2] ; Vanderbilt-MED) [2] + Show Author Affiliations (Yale) ( Publication Date: 2015-02-19 OSTI Identifier: 1164180

  13. Structural and Mechanistic Insights into C-P Bond Hydrolysis by

    Office of Scientific and Technical Information (OSTI)

    Phosphonoacetate Hydrolase (Journal Article) | SciTech Connect Structural and Mechanistic Insights into C-P Bond Hydrolysis by Phosphonoacetate Hydrolase Citation Details In-Document Search Title: Structural and Mechanistic Insights into C-P Bond Hydrolysis by Phosphonoacetate Hydrolase Bacteria have evolved pathways to metabolize phosphonates as a nutrient source for phosphorus. In Sinorhizobium meliloti 1021, 2-aminoethylphosphonate is catabolized to phosphonoacetate, which is converted to

  14. A Minnesota Blizzard Provides Insight into Utility-Scale Wind Turbine Wakes

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    | Department of Energy A Minnesota Blizzard Provides Insight into Utility-Scale Wind Turbine Wakes A Minnesota Blizzard Provides Insight into Utility-Scale Wind Turbine Wakes September 12, 2014 - 11:22am Addthis A blurry, black and white photo of wind turbines in a blizzard. Jiarong Hong can hardly wait for Minnesota's harsh winters to return. That's because the University of Minnesota's mechanical engineering assistant professor and St. Anthony Falls Laboratory researcher uses blizzard

  15. New Insights into the RNA-Binding and E3 Ubiquitin Ligase Activities of

    Office of Scientific and Technical Information (OSTI)

    Roquins (Journal Article) | SciTech Connect New Insights into the RNA-Binding and E3 Ubiquitin Ligase Activities of Roquins Citation Details In-Document Search Title: New Insights into the RNA-Binding and E3 Ubiquitin Ligase Activities of Roquins Authors: Zhang, Qi ; Fan, Lixin ; Hou, Feng ; Dong, Aiping ; Wang, Yun-Xing ; Tong, Yufeng [1] ; NIH) [2] ; Leidos) [2] + Show Author Affiliations Toronto ( Publication Date: 2016-02-05 OSTI Identifier: 1229898 Resource Type: Journal Article

  16. New insights from in-situ electron microscopy into capacity loss mechanisms

    Office of Scientific and Technical Information (OSTI)

    in Li-ion batteries with Al anodes. (Journal Article) | SciTech Connect New insights from in-situ electron microscopy into capacity loss mechanisms in Li-ion batteries with Al anodes. Citation Details In-Document Search Title: New insights from in-situ electron microscopy into capacity loss mechanisms in Li-ion batteries with Al anodes. Abstract not provided. Authors: Talin, Albert Alec ; Bartelt, Norman Charles ; Leite, Marina ; Ruzmetov, Dmitry ; Zhipeng, Li ; Bendersky, Leonid Publication

  17. Promising Fuel Cycle Options for R&D - Results, Insights, and Future

    Office of Scientific and Technical Information (OSTI)

    Directions (Conference) | SciTech Connect Conference: Promising Fuel Cycle Options for R&D - Results, Insights, and Future Directions Citation Details In-Document Search Title: Promising Fuel Cycle Options for R&D - Results, Insights, and Future Directions The Fuel Cycle Options (FCO) campaign in the U.S. DOE Fuel Cycle Research & Development Program conducted a detailed evaluation and screening of nuclear fuel cycles. The process for this study was described at the 2014 ICAPP

  18. Nuclear Models

    SciTech Connect (OSTI)

    Fossion, Ruben [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-543, Mexico D. F., C.P. 04510 (Mexico)

    2010-09-10

    The atomic nucleus is a typical example of a many-body problem. On the one hand, the number of nucleons (protons and neutrons) that constitute the nucleus is too large to allow for exact calculations. On the other hand, the number of constituent particles is too small for the individual nuclear excitation states to be explained by statistical methods. Another problem, particular for the atomic nucleus, is that the nucleon-nucleon (n-n) interaction is not one of the fundamental forces of Nature, and is hard to put in a single closed equation. The nucleon-nucleon interaction also behaves differently between two free nucleons (bare interaction) and between two nucleons in the nuclear medium (dressed interaction).Because of the above reasons, specific nuclear many-body models have been devised of which each one sheds light on some selected aspects of nuclear structure. Only combining the viewpoints of different models, a global insight of the atomic nucleus can be gained. In this chapter, we revise the the Nuclear Shell Model as an example of the microscopic approach, and the Collective Model as an example of the geometric approach. Finally, we study the statistical properties of nuclear spectra, basing on symmetry principles, to find out whether there is quantum chaos in the atomic nucleus. All three major approaches have been rewarded with the Nobel Prize of Physics. In the text, we will stress how each approach introduces its own series of approximations to reduce the prohibitingly large number of degrees of freedom of the full many-body problem to a smaller manageable number of effective degrees of freedom.

  19. Analysis & Projections - Pub - U.S. Energy Information Administration (EIA)

    U.S. Energy Information Administration (EIA) Indexed Site

    Macroeconomic/Industrial AEO2016 Meetings First AEO2016 Meeting (December 3, 2015) Summary of meeting Macroeconomic modeling plans presentation Industrial modeling plans presentation Second AEO2016 Meeting (March 21, 2016) Summary of meeting Industrial modeling plans presentation AEO2015 Meetings First AEO2015 Meeting (July 24, 2014) Summary of meeting Macroeconomic modeling plans presentation Industrial modeling plans presentation Second AEO2015 Meeting (September 29, 2014) Summary of meeting

  20. Viscoelastic Model for Lung Parenchyma for Multi-Scale Modeling of Respiratory System, Phase II: Dodecahedral Micro-Model

    SciTech Connect (OSTI)

    Freed, Alan D.; Einstein, Daniel R.; Carson, James P.; Jacob, Rick E.

    2012-03-01

    In the first year of this contractual effort a hypo-elastic constitutive model was developed and shown to have great potential in modeling the elastic response of parenchyma. This model resides at the macroscopic level of the continuum. In this, the second year of our support, an isotropic dodecahedron is employed as an alveolar model. This is a microscopic model for parenchyma. A hopeful outcome is that the linkage between these two scales of modeling will be a source of insight and inspiration that will aid us in the final year's activity: creating a viscoelastic model for parenchyma.

  1. Palm: Easing the Burden of Analytical Performance Modeling

    SciTech Connect (OSTI)

    Tallent, Nathan R.; Hoisie, Adolfy

    2014-06-01

    Analytical (predictive) application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult because they must be both accurate and concise. To ease the burden of performance modeling, we developed Palm, a modeling tool that combines top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. To express insight, Palm defines a source code modeling annotation language. By coordinating models and source code, Palm's models are `first-class' and reproducible. Unlike prior work, Palm formally links models, functions, and measurements. As a result, Palm (a) uses functions to either abstract or express complexity (b) generates hierarchical models (representing an application's static and dynamic structure); and (c) automatically incorporates measurements to focus attention, represent constant behavior, and validate models. We discuss generating models for three different applications.

  2. Insight from Fukushima Daiichi Unit 3 Investigations using MELCOR

    SciTech Connect (OSTI)

    Robb, Kevin R.; Francis, Matthew W.; Ott, Larry J.

    2014-01-01

    During the emergency response period of the accidents that took place at Fukushima Daiichi in March of 2011, researchers at Oak Ridge National Laboratory (ORNL) conducted a number of studies using the MELCOR code to help understand what was occurring and what had occurred. During the post-accident period, the Department of Energy (DOE) and the US Nuclear Regulatory Commission (NRC) jointly sponsored a study of the Fukushima Daiichi accident with collaboration among Oak Ridge, Sandia, and Idaho national laboratories. The purpose of the study was to compile relevant data, reconstruct the accident progression using computer codes, assess the codes predictive capabilities, and identify future data needs. The current paper summarizes some of the early MELCOR simulations and analyses conducted at ORNL of the Fukushima Daiichi Unit 3 accident. Extended analysis and discussion of the Unit 3 accident is also presented taking into account new knowledge and modeling refinements made since the joint DOE/NRC study.

  3. U.S. Solar Market Insight®: 2014 Year In Review (Executive Summary)

    Broader source: Energy.gov [DOE]

    U.S. Solar Market Insight is a quarterly publication of the Solar Energy Industries Association (SEIA)® and GTM Research. Each quarter, they survey nearly 200 installers, manufacturers, utilities, and state agencies to collect granular data on photovoltaic (PV) and concentrating solar. These data provide the backbone of the Solar Market Insight report, in which they identify and analyze trends in U.S. solar demand, manufacturing, and pricing by state and market segment. This analysis also forecasts demand over the next five years. As the U.S. solar market expands, it is the hope that Solar Market Insight will provide an invaluable decision-making tool for installers, suppliers, investors, policymakers, and advocates alike.

  4. Insight in the Brain: The Cognitive and Neural Bases of Eureka Moments

    SciTech Connect (OSTI)

    Beeman, Mark

    2013-04-03

    Where do new ideas come from? Although all new ideas build on old, this can happen in different ways. Some new ideas, or solutions to old problems, are achieved through methodical, analytical processing. Other new ideas come about in a sudden burst of insight, often based on or generating a restructured view of the problem itself. Behavioral, brain imaging, and eye-tracking results all reveal distinct cortical networks contributing to insight solving, as contrasted with analytic solving. Consistently, the way in which people solve problems appears to relate to the way they engage attention and cognitive control: across time, across moods, and across individuals. Insight is favored when people can disengage from strong stimuli and associations - figuratively and literally looking "outside the box" of the problem to suddenly solve with a new idea.

  5. Insights from Smart Meters: The Potential for Peak Hour Savings from

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Behavior-Based Programs | Department of Energy The Potential for Peak Hour Savings from Behavior-Based Programs Insights from Smart Meters: The Potential for Peak Hour Savings from Behavior-Based Programs This report focuses on one example of the value that analysis of this data can provide: insights into whether BB efficiency programs have the potential to provide peak-hour energy savings. This is important because there is increasing interest in using BB programs as a stand-alone peak

  6. Structural insight into the regulation of MOF in the male-specific lethal

    Office of Scientific and Technical Information (OSTI)

    complex and the non-specific lethal complex (Journal Article) | SciTech Connect Structural insight into the regulation of MOF in the male-specific lethal complex and the non-specific lethal complex Citation Details In-Document Search Title: Structural insight into the regulation of MOF in the male-specific lethal complex and the non-specific lethal complex Authors: Huang, Jing ; Wan, Bingbing ; Wu, Lipeng ; Yang, Yuting ; Dou, Yali ; Lei, Ming [1] + Show Author Affiliations (Michigan-Med)

  7. Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi Anemia DNA

    Office of Scientific and Technical Information (OSTI)

    Repair Pathway (Journal Article) | SciTech Connect SciTech Connect Search Results Journal Article: Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi Anemia DNA Repair Pathway Citation Details In-Document Search Title: Structure of the FANCI-FANCD2 Complex: Insights into the Fanconi Anemia DNA Repair Pathway Fanconi anemia is a cancer predisposition syndrome caused by defects in the repair of DNA interstrand cross-links (ICLs). Central to this pathway is the Fanconi anemia

  8. New insights from in-situ electron microscopy into capacity loss mechanisms

    Office of Scientific and Technical Information (OSTI)

    in all-solid-state Li-ion batteries with Al anodes. (Journal Article) | SciTech Connect New insights from in-situ electron microscopy into capacity loss mechanisms in all-solid-state Li-ion batteries with Al anodes. Citation Details In-Document Search Title: New insights from in-situ electron microscopy into capacity loss mechanisms in all-solid-state Li-ion batteries with Al anodes. Abstract not provided. Authors: Talin, Albert Alec ; Leite, Marina ; Ruzmetov, Dmitry ; Li, Zhipeng ;

  9. Promising Fuel Cycle Options for R&D - Results, Insights, and Future

    Office of Scientific and Technical Information (OSTI)

    Directions (Conference) | SciTech Connect SciTech Connect Search Results Conference: Promising Fuel Cycle Options for R&D - Results, Insights, and Future Directions Citation Details In-Document Search Title: Promising Fuel Cycle Options for R&D - Results, Insights, and Future Directions The Fuel Cycle Options (FCO) campaign in the U.S. DOE Fuel Cycle Research & Development Program conducted a detailed evaluation and screening of nuclear fuel cycles. The process for this study was

  10. Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Design | Department of Energy Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility Design Study Builds Knowledge of Nuclear Waste Glass, Provides Insight to Facility Design April 14, 2016 - 12:40pm Addthis Simulated low-activity waste is cooled in a prototypic steel container as part of ORP-sponsored testing at a Columbia, Md., facility in September 2003. Simulated low-activity waste is cooled in a prototypic steel container as part of ORP-sponsored testing at a

  11. Sodium channel activation mechanisms. Insights from deuterium oxide substitution

    SciTech Connect (OSTI)

    Alicata, D.A.; Rayner, M.D.; Starkus, J.G. )

    1990-04-01

    Schauf and Bullock, using Myxicola giant axons, demonstrated that solvent substitution with deuterium oxide (D2O) significantly affects both sodium channel activation and inactivation kinetics without corresponding changes in gating current or tail current rates. They concluded that (a) no significant component of gating current derives from the final channel opening step, and (b) channels must deactivate (during tail currents) by a different pathway from that used in channel opening. By contrast, Oxford found in squid axons that when a depolarizing pulse is interrupted by a brief (approximately 100 microseconds) return to holding potential, subsequent reactivation (secondary activation) is very rapid and shows almost monoexponential kinetics. Increasing the interpulse interval resulted in secondary activation rate returning towards control, sigmoid (primary activation) kinetics. He concluded that channels open and close (deactivate) via the same pathway. We have repeated both sets of observations in crayfish axons, confirming the results obtained in both previous studies, despite the apparently contradictory conclusions reached by these authors. On the other hand, we find that secondary activation after a brief interpulse interval (50 microseconds) is insensitive to D2O, although reactivation after longer interpulse intervals (approximately 400 microseconds) returns towards a D2O sensitivity similar to that of primary activation. We conclude that D2O-sensitive primary activation and D2O-insensitive tail current deactivation involve separate pathways. However, D2O-insensitive secondary activation involves reversal of the D2O-insensitive deactivation step. These conclusions are consistent with parallel gate models, provided that one gating particle has a substantially reduced effective valence.

  12. INSIGHT On Transforming Our Global Energy Economy, 2015 Annual Report (Brochure)

    SciTech Connect (OSTI)

    Not Available

    2015-03-01

    From its inception, JISEA has provided critical clarity and insights to inform decision making through leading-edge interdisciplinary research and objective, credible, cross-functional analysis. JISEA, drawing on the unique capabilities of its founding institutions and research affiliates around the world, continues to inform the landscape of transformation.

  13. Best Practices Case Study: Insight Homes - Seaford, DE, Deep Creek, DE

    SciTech Connect (OSTI)

    2011-09-01

    Case Study of Insight Homes who built 36 identical houses, three at a time, with increasing energy-efficiency measures in each generation until they arrived at the most cost-effective mix. Advanced framing and high-efficiency HVAC located in a sealed, insulated crawlspace helped them achieve a HERS scores of 49 to 56 and average utility bills of $93 per year.

  14. Energy Production and Trade: An Overview of Some Macroeconomic...

    U.S. Energy Information Administration (EIA) Indexed Site

    ... Evidence and theories of current account determination The evolution of beliefs on the importance of CA balances has been supplemented by many empirical studies on the most ...

  15. Structural, functional and immunogenic insights on Cu,Zn superoxide dismutase pathogenic virulence factors from Neisseria meningitidis and Brucella abortus

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Pratt, Ashley J.; DiDonato, Michael; Shin, David S.; Cabelli, Diane E.; Bruns, Cami K.; Belzer, Carol A.; Gorringe, Andrew R.; Langford, Paul R.; Tabatabai, Louisa B.; Kroll, J. Simon; et al

    2015-10-12

    Bacterial pathogens Neisseria meningitidis and Brucella abortus pose threats to human and animal health worldwide, causing meningococcal disease and brucellosis, respectively. Mortality from acute N. meningitidis infections remains high despite antibiotics, and brucellosis presents alimentary and health consequences. Superoxide dismutases are master regulators of reactive oxygen, general pathogenicity factors and therefore therapeutic targets. Cu,Zn superoxide dismutases (SODs) localized to the periplasm promote survival by detoxifying superoxide radicals generated by major host antimicrobial immune responses. We discovered that passive immunization with an antibody directed at N. meningitidis SOD (NmSOD) was protective in a mouse infection model. To define the relevant atomicmore » details and solution assembly states of this important virulence factor, we report high-resolution and X-ray scattering analyses of NmSOD and SOD from B. abortus (BaSOD). The NmSOD structures revealed an auxiliary tetrahedral Cu-binding site bridging the dimer interface; mutational analyses suggested that this metal site contributes to protein stability, with implications for bacterial defense mechanisms. Biochemical and structural analyses informed us about electrostatic substrate guidance, dimer assembly and an exposed C-terminal epitope in the NmSOD dimer. In contrast, the monomeric BaSOD structure provided insights for extending immunogenic peptide epitopes derived from the protein. These collective results reveal unique contributions of SOD to pathogenic virulence, refine predictive motifs for distinguishing SOD classes and suggest general targets for anti-bacterial immune responses. The identified functional contributions, motifs, and targets distinguishing bacterial and eukaryotic SOD assemblies presented here provide a foundation for efforts to develop SOD-specific inhibitors or vaccines against these harmful pathogens. IMPORTANCE By protecting microbes against reactive oxygen insults, Cu,Zn superoxide dismutases (SODs) aid survival of many bacteria within their hosts. Despite the ubiquity and conservation of these key enzymes, notable species-specific differences relevant to pathogenesis remain undefined. To probe mechanisms that govern the functioning of Neisseria meningitidis and Brucella abortus SODs, we used X-ray structures, enzymology, modeling and murine infection experiments. We identified virulence determinants common to both homologs, assembly differences and a unique metal reservoir within meningococcal SOD that stabilizes the enzyme and may provide a safeguard against copper toxicity. The insights reported here provide a rationale and basis for SOD-specific drugs and extension of immunogen design to target two important pathogens that continue to pose global health threats.« less

  16. The Challenges to Coupling Dynamic Geospatial Models

    SciTech Connect (OSTI)

    Goldstein, N

    2006-06-23

    Many applications of modeling spatial dynamic systems focus on a single system and a single process, ignoring the geographic and systemic context of the processes being modeled. A solution to this problem is the coupled modeling of spatial dynamic systems. Coupled modeling is challenging for both technical reasons, as well as conceptual reasons. This paper explores the benefits and challenges to coupling or linking spatial dynamic models, from loose coupling, where information transfer between models is done by hand, to tight coupling, where two (or more) models are merged as one. To illustrate the challenges, a coupled model of Urbanization and Wildfire Risk is presented. This model, called Vesta, was applied to the Santa Barbara, California region (using real geospatial data), where Urbanization and Wildfires occur and recur, respectively. The preliminary results of the model coupling illustrate that coupled modeling can lead to insight into the consequences of processes acting on their own.

  17. Improved computer models support genetics research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Simple computer models unravel genetic stress reactions in cells Simple computer models unravel genetic stress reactions in cells Integrated biological and computational methods provide insight into why genes are activated. February 8, 2013 When complete, these barriers will be a portion of the NMSSUP upgrade. This molecular structure depicts a yeast transfer ribonucleic acid (tRNA), which carries a single amino acid to the ribosome during protein construction. A combined experimental and

  18. Improved computer models support genetics research

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    February » Simple computer models unravel genetic stress reactions in cells Simple computer models unravel genetic stress reactions in cells Integrated biological and computational methods provide insight into why genes are activated. February 8, 2013 When complete, these barriers will be a portion of the NMSSUP upgrade. This molecular structure depicts a yeast transfer ribonucleic acid (tRNA), which carries a single amino acid to the ribosome during protein construction. A combined

  19. modeling-and-simulation-with-ls-dyna

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling and Simulation with LS-DYNA®: INSIGHTS INTO MODELING WITH A GOAL OF PROVIDING CREDIBLE PREDICTIVE SIMULATIONS Feb. 11-12, 2010 Argonne TRACC Dr. Ronald F. Kulak Announcement pdficon small This email address is being protected from spambots. You need JavaScript enabled to view it. Most applications of LS-DYNA are for complex, and often combined, physics where nonlinearities due to large deformations and material response, including failure, are the norm. Often the goal of such

  20. Chemical kinetics and combustion modeling

    SciTech Connect (OSTI)

    Miller, J.A.

    1993-12-01

    The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.

  1. Analysis Insights, August 2015: Sustainable Transportation; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    2015-08-01

    NREL Analysis Insights mines our body of analysis work to synthesize topical insights and key findings. In this issue, we examine transportation systems, alternative fuels, and implications of increasing electrification of transit. Moving people and goods from point A to B has never been easier, but our current transportation systems also take a toll on our environment. Transportation currently accounts for 71% of total U.S. petroleum use and 33% of the nation’s total carbon emissions. With new technology, can we make our transportation system cleaner and more cost effective? NREL is applying its analytical expertise and imagination to do just that. Solutions start with systems thinking. Connecting the dots between physical components - vehicles, fueling stations, and highways - and institutional components - traffic laws, regulations, and vehicle standards - helps illuminate solutions that address the needs of the transportation system's many stakeholders.

  2. The Structure of Ions near Carbon Nanotubes: New Insights into Carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Surface Chemistry and Implications for Water Purification The Structure of Ions near Carbon Nanotubes: New Insights into Carbon Surface Chemistry and Implications for Water Purification Carbon-based materials have long been used for a variety of water purification operations. Researchers have investigated carbon materials as adsorbents for decades, but only limited information on the precise details of aqueous ion interactions with carbon surfaces has been uncovered. It is empirically known

  3. Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2)

    Broader source: Energy.gov [DOE]

    The SunShot Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar 2 (PREDICTS 2) program funds research in physics, chemistry, and advanced data analysis to gain a better understanding of how and why solar PV modules degrade. The resulting improved product tests – either outdoors after installation or during the manufacturing process – will enable evaluation of module reliability and improved prediction of performance over time.

  4. MMCR Spectra-based Hydrometeor Phase Classifier: Evaluation & New Insights

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MMCR Spectra-based Hydrometeor Phase Classifier: Evaluation & New Insights Edward Luke 1 , Pavlos Kollias 1 , Matthew Shupe 2 1. Brookhaven National Laboratory 2. CIRES/NOAA/ETL Predicting HSRL depolarization with MMCR classifier Actual Depolarization Predicted Depolarization How accurately can combined HSRL, MMCR, MWR, and radiosonde generate the "golden" phase retrievals needed to train an MMCR-only classifier? For further discussion see Shupe, 2007. How well can the MMCR-only

  5. Hunting for Big Bang neutrinos that could provide fresh insight on the

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    origin of the universe | Princeton Plasma Physics Lab Hunting for Big Bang neutrinos that could provide fresh insight on the origin of the universe Like "detecting a heartbeat in an arena" full of people By John Greenwald March 11, 2016 Tweet Widget Google Plus One Share on Facebook Princeton physicist Chris Tully in the PTOLEMY laboratory. Behind him are powerful superconducting magnets on either side of the vacuum chamber. (Photo by Elle Starkman/Office of Communications)

  6. Decision Impact Assessment Model

    Energy Science and Technology Software Center (OSTI)

    1991-08-01

    DIAMOND represents the decision-making environment that utility planners and executives face. Users interact with the model after every year or two of simulation, which provides an opportunity to modify past decisions as well as to make new decisions. For example, construction of a power plant can be started one year, and if circumstances change, the plant can be accelerated, mothballed, cancelled, or continued as originally planned. Similarly, the marketing and financial incentives for demand-side managementmore » programs can be changed from year to year. This frequent user interaction with the model, an operational game, should build greater understanding and insights among utility planners about the risks associated with different types of resources.« less

  7. Managing aging in nuclear power plants: Insights from NRC maintenance team inspection reports

    SciTech Connect (OSTI)

    Fresco, A.; Subudhi, M.; Gunther, W.; Grove, E.; Taylor, J.

    1993-12-01

    A plant`s maintenance program is the principal vehicle through which age-related degradation is managed. From 1988 to 1991, the NRC evaluated the maintenance program of every nuclear power plant in the United States. Forty-four out of a total of 67 of the reports issued on these in-depth team inspections were reviewed for insights into the strengths and weaknesses of the programs as related to the need to understand and manage the effects of aging on nuclear plant systems, structures, and components. Relevant information was extracted from these inspection reports and sorted into several categories, including Specific Aging Insights, Preventive Maintenance, Predictive Maintenance and Condition Monitoring, Post Maintenance Testing, Failure Trending, Root Cause Analysis and Usage of Probabilistic Risk Assessment in the Maintenance Process. Specific examples of inspection and monitoring techniques successfully used by utilities to detect degradation due to aging have been identified. The information also was sorted according to systems and components, including: Auxiliary Feedwater, Main Feedwater, High Pressure Injection for both BWRs and PWRs, Service Water, Instrument Air, and Emergency Diesel Generator Air Start Systems, and Emergency Diesel Generators Air Start Systems, emergency diesel generators, electrical components such as switchgear, breakers, relays, and motor control centers, motor operated valves and check valves. This information was compared to insights gained from the Nuclear Plant Aging Research (NPAR) Program. Attributes of plant maintenance programs where the NRC inspectors felt that improvement was needed to properly address the aging issue also are discussed.

  8. Insights from Smart Meters: The Potential for Peak-Hour Savings from Behavior-Based Programs

    SciTech Connect (OSTI)

    Todd, Annika; Perry, Michael; Smith, Brian; Sullivan, Michael; Cappers, Peter; Goldman, Charles

    2014-03-25

    The rollout of smart meters in the last several years has opened up new forms of previously unavailable energy data. Many utilities are now able in real-time to capture granular, household level interval usage data at very high-frequency levels for a large proportion of their residential and small commercial customer population. This can be linked to other time and locationspecific information, providing vast, constantly growing streams of rich data (sometimes referred to by the recently popular buzz word, “big data”). Within the energy industry there is increasing interest in tapping into the opportunities that these data can provide. What can we do with all of these data? The richness and granularity of these data enable many types of creative and cutting-edge analytics. Technically sophisticated and rigorous statistical techniques can be used to pull interesting insights out of this highfrequency, human-focused data. We at LBNL are calling this “behavior analytics”. This kind of analytics has the potential to provide tremendous value to a wide range of energy programs. For example, highly disaggregated and heterogeneous information about actual energy use would allow energy efficiency (EE) and/or demand response (DR) program implementers to target specific programs to specific households; would enable evaluation, measurement and verification (EM&V) of energy efficiency programs to be performed on a much shorter time horizon than was previously possible; and would provide better insights in to the energy and peak hour savings associated with specifics types of EE and DR programs (e.g., behavior-based (BB) programs). In this series, “Insights from Smart Meters”, we will present concrete, illustrative examples of the type of value that insights from behavior analytics of these data can provide (as well as pointing out its limitations). We will supply several types of key findings, including: • Novel results, which answer questions the industry previously was unable to answer; • Proof-of-concept analytics tools that can be adapted and used by others; and • Guidelines and protocols that summarize analytical best practices. This report focuses on one example of the kind of value that analysis of this data can provide: insights into whether behavior-based (BB) efficiency programs have the potential to provide peak-hour energy savings.

  9. Biofuel-Food Market Interactions:A Review of Modeling Approaches and Findings

    SciTech Connect (OSTI)

    Oladosu, Gbadebo A; Msangi, Siwa

    2013-01-01

    The interaction between biofuels and food markets remains a policy issue for a number of reasons. There is a continuing need to understand the role of biofuels in the recent spikes in global food prices. Also, there is an ongoing discussion of changes to biofuel policy as a means to cope with severe weather-induced crop losses. Lastly, there are potential interactions between food markets and advanced biofuels, although most of the latter are expected to be produced from non-food feedstocks. This study reviews the existing literature on the food market impacts of biofuels. Findings suggest that initial conclusions attributing most of the spike in global food prices between 2005 and 2008 to biofuels have been revised. Instead, a multitude of factors, in addition to biofuels, converged during the period. Quantitative estimates of the impacts of biofuels on food markets vary significantly due to differences in modeling approaches, geographical scope, and assumptions about a number of crucial factors. In addition, many studies do not adequately account for the effects of macroeconomic changes, adverse weather conditions and direct market interventions during the recent food price spikes when evaluating the role of biofuels.

  10. Hunting for Big Bang neutrinos that could provide fresh insight on the

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    origin of the universe | Princeton Plasma Physics Lab Hunting for Big Bang neutrinos that could provide fresh insight on the origin of the universe Like "detecting a heartbeat in an arena" full of people By John Greenwald March 14, 2016 Tweet Widget Google Plus One Share on Facebook Chris Tully in the PTOLEMY laboratory. Behind him are powerful superconducting magnets on either side of the vacuum chamber. (Photo by Elle Starkman/Office of Communications) Chris Tully in the PTOLEMY

  11. New Insights Into a Functioning Mg-ion Cathode-Chevrel Phase Mo6S8 -

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Joint Center for Energy Storage Research April 24, 2014, Research Highlights New Insights Into a Functioning Mg-ion Cathode-Chevrel Phase Mo6S8 An isosurface of the charge density difference between pristine Mo6S8 and the inclusion of a single Mg2+ intercalant (and accompanying 2 electrons). Colors: Yellow (cyan) indicates an increase (decrease) in electron density, the Mg atom is shown in orange, S yellow, Mo purple. Scientific Achievement First-principles analysis of the screening of Mg2+

  12. Chemical Kinetic Modeling of Advanced Transportation Fuels

    SciTech Connect (OSTI)

    PItz, W J; Westbrook, C K; Herbinet, O

    2009-01-20

    Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.

  13. INSIGHTS INTO PRE-ENRICHMENT OF STAR CLUSTERS AND SELF-ENRICHMENT OF DWARF GALAXIES FROM THEIR INTRINSIC METALLICITY DISPERSIONS

    SciTech Connect (OSTI)

    Leaman, Ryan

    2012-12-01

    Star clusters are known to have smaller intrinsic metallicity spreads than dwarf galaxies due to their shorter star formation timescales. Here we use individual spectroscopic [Fe/H] measurements of stars in 19 Local Group dwarf galaxies, 13 Galactic open clusters, and 49 globular clusters to show that star cluster and dwarf galaxy linear metallicity distributions are binomial in form, with all objects showing strong correlations between their mean linear metallicity Z-bar and intrinsic spread in metallicity {sigma}(Z){sup 2}. A plot of {sigma}(Z){sup 2} versus Z-bar shows that the correlated relationships are offset for the dwarf galaxies from the star clusters. The common binomial nature of these linear metallicity distributions can be explained with a simple inhomogeneous chemical evolution model, where the star cluster and dwarf galaxy behavior in the {sigma}(Z){sup 2}- Z-bar diagram is reproduced in terms of the number of enrichment events, covering fraction, and intrinsic size of the enriched regions. The inhomogeneity of the self-enrichment sets the slope for the observed dwarf galaxy {sigma}(Z){sup 2}- Z-bar correlation. The offset of the star cluster sequence from that of the dwarf galaxies is due to pre-enrichment, and the slope of the star cluster sequence represents the remnant signature of the self-enriched history of their host galaxies. The offset can be used to separate star clusters from dwarf galaxies without a priori knowledge of their luminosity or dynamical mass. The application of the inhomogeneous model to the {sigma}(Z){sup 2}- Z-bar relationship provides a numerical formalism to connect the self-enrichment and pre-enrichment between star clusters and dwarf galaxies using physically motivated chemical enrichment parameters. Therefore we suggest that the {sigma}(Z){sup 2}- Z-bar relationship can provide insight into what drives the efficiency of star formation and chemical evolution in galaxies, and is an important prediction for galaxy simulation models to reproduce.

  14. Wild Fire Computer Model Helps Firefighters

    ScienceCinema (OSTI)

    Canfield, Jesse

    2014-06-02

    A high-tech computer model called HIGRAD/FIRETEC, the cornerstone of a collaborative effort between U.S. Forest Service Rocky Mountain Research Station and Los Alamos National Laboratory, provides insights that are essential for front-line fire fighters. The science team is looking into levels of bark beetle-induced conditions that lead to drastic changes in fire behavior and how variable or erratic the behavior is likely to be.

  15. Revisiting Insights from Three Mile Island Unit 2 Postaccident Examinations and Evaluations in View of the Fukushima Daiichi Accident

    SciTech Connect (OSTI)

    Joy Rempe; Mitchell Farmer; Michael Corradini; Larry Ott; Randall Gauntt; Dana Powers

    2012-11-01

    The Three Mile Island Unit 2 (TMI-2) accident, which occurred on March 28, 1979, led industry and regulators to enhance strategies to protect against severe accidents in commercial nuclear power plants. Investigations in the years after the accident concluded that at least 45% of the core had melted and that nearly 19 tonnes of the core material had relocated to the lower head. Postaccident examinations indicate that about half of that material formed a solid layer near the lower head and above it was a layer of fragmented rubble. As discussed in this paper, numerous insights related to pressurized water reactor accident progression were gained from postaccident evaluations of debris, reactor pressure vessel (RPV) specimens, and nozzles taken from the RPV. In addition, information gleaned from TMI-2 specimen evaluations and available data from plant instrumentation were used to improve severe accident simulation models that form the technical basis for reactor safety evaluations. Finally, the TMI-2 accident led the nuclear community to dedicate considerable effort toward understanding severe accident phenomenology as well as the potential for containment failure. Because available data suggest that significant amounts of fuel heated to temperatures near melting, the events at Fukushima Daiichi Units 1, 2, and 3 offer an unexpected opportunity to gain similar understanding about boiling water reactor accident progression. To increase the international benefit from such an endeavor, we recommend that an international effort be initiated to (a) prioritize data needs; (b) identify techniques, samples, and sample evaluations needed to address each information need; and (c) help finance acquisition of the required data and conduct of the analyses.

  16. Performance and Architecture Lab Modeling Tool

    Energy Science and Technology Software Center (OSTI)

    2014-06-19

    Analytical application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult. Furthermore, models are frequently expressed in forms that are hard to distribute and validate. The Performance and Architecture Lab Modeling tool, or Palm, is a modeling tool designed to make application modeling easier. Palm provides a source code modeling annotation language. Not only does the modeling language divide the modeling task into sub problems, itmore » formally links an application's source code with its model. This link is important because a model's purpose is to capture application behavior. Furthermore, this link makes it possible to define rules for generating models according to source code organization. Palm generates hierarchical models according to well-defined rules. Given an application, a set of annotations, and a representative execution environment, Palm will generate the same model. A generated model is a an executable program whose constituent parts directly correspond to the modeled application. Palm generates models by combining top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. A model's hierarchy is defined by static and dynamic source code structure. Because Palm coordinates models and source code, Palm's models are 'first-class' and reproducible. Palm automates common modeling tasks. For instance, Palm incorporates measurements to focus attention, represent constant behavior, and validate models. Palm's workflow is as follows. The workflow's input is source code annotated with Palm modeling annotations. The most important annotation models an instance of a block of code. Given annotated source code, the Palm Compiler produces executables and the Palm Monitor collects a representative performance profile. The Palm Generator synthesizes a model based on the static and dynamic mapping of annotations to program behavior. The model -- an executable program -- is a hierarchical composition of annotation functions, synthesized functions, statistics for runtime values, and performance measurements.« less

  17. Performance and Architecture Lab Modeling Tool

    SciTech Connect (OSTI)

    2014-06-19

    Analytical application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult. Furthermore, models are frequently expressed in forms that are hard to distribute and validate. The Performance and Architecture Lab Modeling tool, or Palm, is a modeling tool designed to make application modeling easier. Palm provides a source code modeling annotation language. Not only does the modeling language divide the modeling task into sub problems, it formally links an application's source code with its model. This link is important because a model's purpose is to capture application behavior. Furthermore, this link makes it possible to define rules for generating models according to source code organization. Palm generates hierarchical models according to well-defined rules. Given an application, a set of annotations, and a representative execution environment, Palm will generate the same model. A generated model is a an executable program whose constituent parts directly correspond to the modeled application. Palm generates models by combining top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. A model's hierarchy is defined by static and dynamic source code structure. Because Palm coordinates models and source code, Palm's models are 'first-class' and reproducible. Palm automates common modeling tasks. For instance, Palm incorporates measurements to focus attention, represent constant behavior, and validate models. Palm's workflow is as follows. The workflow's input is source code annotated with Palm modeling annotations. The most important annotation models an instance of a block of code. Given annotated source code, the Palm Compiler produces executables and the Palm Monitor collects a representative performance profile. The Palm Generator synthesizes a model based on the static and dynamic mapping of annotations to program behavior. The model -- an executable program -- is a hierarchical composition of annotation functions, synthesized functions, statistics for runtime values, and performance measurements.

  18. Development of Integrated Motor Assist Hybrid System: Development of the 'Insight', a Personal Hybrid Coupe

    SciTech Connect (OSTI)

    Kaoru Aoki; Shigetaka Kuroda; Shigemasa Kajiwara; Hiromitsu Sato; Yoshio Yamamoto

    2000-06-19

    This paper presents the technical approach used to design and develop the powerplant for the Honda Insight, a new motor assist hybrid vehicle with an overall development objective of just half the fuel consumption of the current Civic over a wide range of driving conditions. Fuel consumption of 35km/L (Japanese 10-15 mode), and 3.4L/100km (98/69/EC) was realized. To achieve this, a new Integrated Motor Assist (IMA) hybrid power plant system was developed, incorporating many new technologies for packaging and integrating the motor assist system and for improving engine thermal efficiency. This was developed in combination with a new lightweight aluminum body with low aerodynamic resistance. Environmental performance goals also included the simultaneous achievement of low emissions (half the Japanese year 2000 standards, and half the EU2000 standards), high efficiency, and recyclability. Full consideration was also given to key consumer attributes, including crash safety performance, handling, and driving performance.

  19. Mobilizing Public Markets to Finance Renewable Energy Projects: Insights from Expert Stakeholders

    SciTech Connect (OSTI)

    Schwabe, P.; Mendelsohn, M.; Mormann, F.; Arent, D. J.

    2012-06-01

    Financing renewable energy projects in the United States can be a complex process. Most equity investment in new renewable power production facilities is supported by tax credits and accelerated depreciation benefits, and is constrained by the pool of potential investors that can fully use these tax benefits and are willing to engage in complex financial structures. For debt financing, non-government lending has largely been provided by foreign banks that may be under future lending constraints due to economic and regulatory conditions. To discuss renewable energy financing challenges and to identify new sources of capital to the U.S. market, two roundtable discussions were held with renewable energy and financing experts in April 2012. This report summarizes the key messages of those discussions and is designed to provide insights to the U.S. market and inform the international conversation on renewable energy financing innovations.

  20. Observations and insights into Pb-assisted stress corrosion cracking of alloy 600 steam generator tubes

    SciTech Connect (OSTI)

    Thomas, L.; Bruemmer, Stephen M.

    2005-08-15

    Pb-assisted stress-corrosion cracking (PbSCC) of Alloy 600 steam-generator tubing in high-temperature-water service and laboratory tests were studied by analytical transmission electron microscopy of cross-sectioned samples. Examinations of pulled tubes from many pressurized water reactors revealed lead in cracks from 11 of 17 samples. Comparisons of the degraded intergranular structures with ones produced in simple laboratory tests with PbO in near-neutral AVT water showed that the PbSCC characteristics in service tubing could be reproduced without complex chemistries and heat-flow conditions that can occur during plant operation. Observations of intergranular and transgranular cracks promoted by Pb in the test samples also provided new insights into the mechanisms of PbSCC in mill-annealed and thermally treated Alloy 600.

  1. 2010 Honda Insight VIN 1748 Hybrid Electric Vehicle Battery Test Results

    SciTech Connect (OSTI)

    Tyler Gray; Matthew Shirk

    2013-01-01

    The U.S. Department of Energy Advanced Vehicle Testing Activity Program consists of vehicle, battery, and infrastructure testing on advanced technology related to transportation. The activity includes tests on hybrid electric vehicles (HEVs), including testing the HEV batteries when both the vehicles and batteries are new and at the conclusion of 160,000 miles of on road fleet testing. This report documents battery testing performed for the 2010 Honda Insight HEV (VIN: JHMZE2H59AS011748). Battery testing was performed by the Electric Transportation Engineering Corporation dba ECOtality North America. The Idaho National Laboratory and ECOtality North America collaborate on the Advanced Vehicle Testing Activity for the Vehicle Technologies Program of the U.S. Department of Energy.

  2. 2010 Honda Insight VIN 0141 Hybrid Electric Vehicle Battery Test Results

    SciTech Connect (OSTI)

    Tyler Gray

    2013-01-01

    The U.S. Department of Energy Advanced Vehicle Testing Activity Program consists of vehicle, battery, and infrastructure testing on advanced technology related to transportation. The activity includes tests on hybrid electric vehicles (HEVs), including testing the HEV batteries when both the vehicles and batteries are new and at the conclusion of 160,000 miles of on road fleet testing. This report documents battery testing performed for the 2010 Honda Insight HEV (VIN: JHMZE2H78AS010141). Battery testing was performed by the Electric Transportation Engineering Corporation dba ECOtality North America. The Idaho National Laboratory and ECOtality North America collaborate on the Advanced Vehicle Testing Activity for the Vehicle Technologies Program of the U.S. Department of Energy.

  3. Analysis of methods and models for assessing the direct and indirect economic impacts of CO/sub 2/-induced environmental changes in the agricultural sector of the US economy

    SciTech Connect (OSTI)

    Callaway, J.M.

    1982-08-01

    Alternative methods for quantifying the economic impacts associated with future increases in the ambient concentration of CO/sub 2/ were examined. A literature search was undertaken, both to gain a better understanding of the ways in which CO/sub 2/ buildup could affect crop growth and to identify the different methods available for assessing the impacts of CO/sub 2/-induced environmental changes on crop yields. The second task involved identifying the scope of both the direct and indirect economic impacts that could occur as a result of CO/sub 2/-induced changes in crop yields. The third task then consisted of a comprehensive literature search to identify what types of economic models could be used effectively to assess the kinds of direct and indirect economic impacts that could conceivably occur as a result of CO/sub 2/ buildup. Specific attention was focused upon national and multi-regional agricultural sector models, multi-country agricultural trade models, and macroeconomic models of the US economy. The fourth and final task of this research involved synthesizing the information gathered in the previous tasks into a systematic framework for assessing the direct and indirect economic impacts of CO/sub 2/-induced environmental changes related to agricultural production.

  4. Project Profile: Predictive Physico-Chemical Modeling of Intrinsic Degradation Mechanisms for Advanced Reflector Materials

    Broader source: Energy.gov [DOE]

    NREL, under the Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Program will be developing a physics-based computational degradation model to assess the kinetic oxidation rates; realistic model light attenuation and transport; and multi-layer treatment with variable properties Simulation based experimental design.

  5. A model for improving microbial biofuel production using a synthetic

    Office of Scientific and Technical Information (OSTI)

    feedback loop (Journal Article) | SciTech Connect A model for improving microbial biofuel production using a synthetic feedback loop Citation Details In-Document Search Title: A model for improving microbial biofuel production using a synthetic feedback loop Cells use feedback to implement a diverse range of regulatory functions. Building synthetic feedback control systems may yield insight into the roles that feedback can play in regulation since it can be introduced independently of native

  6. UNDERSTANDING SDO/AIA OBSERVATIONS OF THE 2010 JUNE 13 EUV WAVE EVENT: DIRECT INSIGHT FROM A GLOBAL THERMODYNAMIC MHD SIMULATION

    SciTech Connect (OSTI)

    Downs, Cooper; Roussev, Ilia I.; Lugaz, Noe; Van der Holst, Bart; Sokolov, Igor V.

    2012-05-10

    In this work, we present a comprehensive observation and modeling analysis of the 2010 June 13 extreme-ultraviolet (EUV) wave observed by the Atmospheric Imaging Assembly (AIA) aboard the Solar Dynamics Observatory (SDO). Due to extreme advances in cadence, resolution, and bandpass coverage in the EUV regime, the AIA instrument offers an unprecedented ability to observe the dynamics of large-scale coronal wave-like transients known as EUV waves. To provide a physical analysis and further complement observational insight, we conduct a three-dimensional, time-dependent thermodynamic MHD simulation of the eruption and associated EUV wave, and employ forward modeling of EUV observables to compare the results directly observations. We focus on two main aspects: (1) the interpretation of the stark thermodynamic signatures in the multi-filter AIA data within the propagating EUV wave front, and (2) an in-depth analysis of the simulation results and their implication with respect to EUV wave theories. Multiple aspects, including the relative phases of perturbed variables, suggest that the outer, propagating component of the EUV transient exhibits the behavior of a fast-mode wave. We also find that this component becomes decoupled from the evolving structures associated with the coronal mass ejection that are also visible, providing a clear distinction between wave and non-wave mechanisms at play.

  7. Structural and biochemical insights into 2′-O-methylation at the 3′-terminal nucleotide of RNA by Hen1

    SciTech Connect (OSTI)

    Chan, Chio Mui; Zhou, Chun; Brunzelle, Joseph S.; Huang, Raven H.

    2010-01-28

    Small RNAs of {approx}20-30 nt have diverse and important biological roles in eukaryotic organisms. After being generated by Dicer or Piwi proteins, all small RNAs in plants and a subset of small RNAs in animals are further modified at their 3'-terminal nucleotides via 2'-O-methylation, carried out by the S-adenosylmethionine-dependent methyltransferase (MTase) Hen1. Methylation at the 3' terminus is vital for biological functions of these small RNAs. Here, we report four crystal structures of the MTase domain of a bacterial homolog of Hen1 from Clostridium thermocellum and Anabaena variabilis, which are enzymatically indistinguishable from the eukaryotic Hen1 in their ability to methylate small single-stranded RNAs. The structures reveal that, in addition to the core fold of the MTase domain shared by other RNA and DNA MTases, the MTase domain of Hen1 possesses a motif and a domain that are highly conserved and are unique to Hen1. The unique motif and domain are likely to be involved in RNA substrate recognition and catalysis. The structures allowed us to construct a docking model of an RNA substrate bound to the MTase domain of bacterial Hen1, which is likely similar to that of the eukaryotic counterpart. The model, supported by mutational studies, provides insight into RNA substrate specificity and catalytic mechanism of Hen1.

  8. Insights into Stress Corrosion Cracking Mechanisms from High-Resolution Measurements of Crack-Tip Structures and Compositions

    SciTech Connect (OSTI)

    Bruemmer, Stephen M.; Thomas, Larry E.

    2010-04-05

    The fundamental basis for mechanistic understanding and modeling of SCC remains in question for many systems. Specific mechanisms controlling SCC can vary with changes in alloy characteristics, applied/residual stress or environmental conditions. The local crack electrochemistry, crack-tip mechanics and material metallurgy are the main factors controlling crack growth. These localized properties are difficult or impossible to measure in active cracks. Nevertheless, it is essential to quantitatively interrogate these crack-tip conditions if mechanistic understanding is to be obtained. A major recent advance has been the ability to investigate SCC cracks and crack tips using high-resolution ATEM techniques. ATEM enables the characterization of SCC cracks including trapped tip solution chemistries, corrosion product/film compositions and structures, and elemental composition gradients and defect microstructures along the crack walls and at the crack tip. A wide variety of methods for imaging and analyses at resolutions down to the atomic level can be used to examine the crack and corrosion film characteristics. Surface films and reaction layers have been examined by cross-sectional TEM techniques, but little work had been conducted on environmentally induced internal cracks until that of Lewis and co-workers [1-3] and the current authors [4-17]. This capability combined with modern ATEM techniques has enabled exciting new insights into corrosion processes occurring at buried interfaces and is being used to identify mechanisms controlling IGSCC in boiling water reactor (BWR) and pressurized water reactor (PWR) components. The objective of this paper is to summarize certain results focused on IGSCC of Fe- base and Ni-base stainless alloys in high-temperature water environments. Representative crack-tip examples will be shown to illustrate specific aspects that are characteristic of SCC in the material/environment combinations. Differences and similarities in crack-tip structures- chemistries will be highlighted comparing Fe-base 316/304SS to Ni-base alloy 600/182 and for tests in oxidizing versus hydrogenated water environments.

  9. Recent advances in modeling stellar interiors (u)

    SciTech Connect (OSTI)

    Guzik, Joyce Ann

    2010-01-01

    Advances in stellar interior modeling are being driven by new data from large-scale surveys and high-precision photometric and spectroscopic observations. Here we focus on single stars in normal evolutionary phases; we will not discuss the many advances in modeling star formation, interacting binaries, supernovae, or neutron stars. We review briefly: (1) updates to input physics of stellar models; (2) progress in two and three-dimensional evolution and hydrodynamic models; (3) insights from oscillation data used to infer stellar interior structure and validate model predictions (asteroseismology). We close by highlighting a few outstanding problems, e.g., the driving mechanisms for hybrid {gamma} Dor/{delta} Sct star pulsations, the cause of giant eruptions seen in luminous blue variables such as {eta} Car and P Cyg, and the solar abundance problem.

  10. Atomistic Insights Into the Oriented Attachment of Tunnel-Based Oxide Nanostructures

    SciTech Connect (OSTI)

    Yuan, Yifei; Wood, Stephen M; He, Kun; Yao, Wentao; Tompsett, David; Lu, Jun; Nie, Anmin; Islam, M. Saiful; Shahbazian-Yassar, Reza

    2016-01-01

    Controlled synthesis of nanomaterials is one of the grand challenges facing materials scientists. In particular, how tunnel-based nanomaterials aggregate during synthesis while maintaining their well-aligned tunneled structure is not fully understood. Here, we describe the atomistic mechanism of oriented attachment (OA) during solution synthesis of tunneled α-MnO2 nanowires based on a combination of in situ liquid cell transmission electron microscopy (TEM), aberration-corrected scanning TEM with subangstrom spatial resolution, and first-principles calculations. It is found that primary tunnels (1 × 1 and 2 × 2) attach along their common {110} lateral surfaces to form interfaces corresponding to 2 × 3 tunnels that facilitate their short-range ordering. The OA growth of α-MnO2 nanowires is driven by the stability gained from elimination of {110} surfaces and saturation of Mn atoms at {110}-edges. During this process, extra [MnOx] radicals in solution link the two adjacent {110} surfaces and bond with the unsaturated Mn atoms from both surface edges to produce stable nanowire interfaces. Our results provide insights into the controlled synthesis and design of nanomaterials in which tunneled structures can be tailored for use in catalysis, ion exchange, and energy storage applications.

  11. Computational insights of water droplet transport on graphene sheet with chemical density

    SciTech Connect (OSTI)

    Zhang, Liuyang; Wang, Xianqiao, E-mail: xqwang@uga.edu [College of Engineering and NanoSEC, University of Georgia, Athens, Georgia 30602 (United States)

    2014-05-21

    Surface gradient has been emerging as an intriguing technique for nanoscale particle manipulation and transportation. Owing to its outstanding and stable chemical properties, graphene with covalently bonded chemical groups represents extraordinary potential for the investigation of nanoscale transport in the area of physics and biology. Here, we employ molecular dynamics simulations to investigate the fundamental mechanism of utilizing a chemical density on a graphene sheet to control water droplet motions on it. Simulation results have demonstrated that the binding energy difference among distinct segment of graphene in terms of interaction between the covalently bonded oxygen atoms on graphene and the water molecules provides a fundamental driving force to transport the water droplet across the graphene sheet. Also, the velocity of the water droplet has showed a strong dependence on the relative concentration of oxygen atoms between successive segments. Furthermore, a multi-direction channel provides insights to guide the transportation of objects towards a targeted position, separating the mixtures with a system of specific chemical functionalization. Our findings shed illuminating lights on the surface gradient method and therefore provide a feasible way to control nanoscale motion on the surface and mimic the channelless microfluidics.

  12. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; Romanov, Vladimir; Gordon, Roni; Gebremeskel, Simon; Vodsedalek, Jakub; Thompson, Christine; Beletskaya, Irina; Battaile, Kevin P.; et al

    2014-07-31

    The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated β-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, themore » high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.« less

  13. The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy

    SciTech Connect (OSTI)

    Lüder, Johann; Sanyal, Biplab; Eriksson, Olle; Brena, Barbara; Puglia, Carla; Simone, Monica de; Totani, Roberta; Coreno, Marcello; Grazioli, Cesare

    2015-02-21

    In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with ΔSCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction with hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features.

  14. Section 1603 Treasury Grant Expiration: Industry Insight on Financing and Market Implications

    SciTech Connect (OSTI)

    Mendelsohn, M.; Harper, J.

    2012-06-01

    In the wake of the 2008-2009 financial crises, tax equity investors largely withdrew from the market, resulting in stagnation of project development. In response, Congress established the Treasury grant program pursuant to Section 1603 of the American Recovery and Reinvestment Act (..Section..1603 Program) to offer a cash payment in lieu of a production and investment tax credit. This study addresses the likely project financing and market impacts from the expiration of the ..Section..1603 Program. The authors assembled an array of insights offered by financial executives active in the renewable energy (RE) market during conference panel discussions and in presentations, direct interviews, and email correspondences. This analysis found that the ..Section..1603 Program alleviated the need to monetize the tax credit incentives through specialized investors, helped lower the transaction and financing costs associated with renewable electricity projects, and generally supported an extensive build-out of renewable power generation capacity. With the expiration of the ..Section..1603 Program, smaller or less-established renewable power developers will have more difficulty attracting needed financial capital and completing their projects, development of projects relying on newer or 'innovative' technologies will likely slow as traditional tax equity investors are known to be highly averse to technology risk in the projects they fund, and, finally, projects relying on tax equity may be more expensive to develop due to higher transaction costs and potentially higher yields required to attract tax equity.

  15. Section 1603 Treasury Grant Expiration. Industry Insight on Financing and Market Implications

    SciTech Connect (OSTI)

    Mendelsohn, Michael; Harper, John

    2012-06-01

    In the wake of the 2008-2009 financial crises, tax equity investors largely withdrew from the market, resulting in stagnation of project development. In response, Congress established the Treasury grant program pursuant to Section 1603 of the American Recovery and Reinvestment Act (Section 1603 Program) to offer a cash payment in lieu of a production and investment tax credit. This study addresses the likely project financing and market impacts from the expiration of the Section 1603 Program. The authors assembled an array of insights offered by financial executives active in the renewable energy (RE) market during conference panel discussions and in presentations, direct interviews, and email correspondences. This analysis found that the Section 1603 Program alleviated the need to monetize the tax credit incentives through specialized investors, helped lower the transaction and financing costs associated with renewable electricity projects, and generally supported an extensive build-out of renewable power generation capacity. With the expiration of the Section 1603 Program, smaller or less-established renewable power developers will have more difficulty attracting needed financial capital and completing their projects, development of projects relying on newer or 'innovative' technologies will likely slow as traditional tax equity investors are known to be highly averse to technology risk in the projects they fund, and, finally, projects relying on tax equity may be more expensive to develop due to higher transaction costs and potentially higher yields required to attract tax equity.

  16. Design Insights for Tuning the Electrocatalytic Activity of Perovskite Oxides for the Oxygen Evolution Reaction

    SciTech Connect (OSTI)

    Malkhandi, S; Trinh, P; Manohar, AK; Manivannan, A; Balasubramanian, M; Prakash, GKS; Narayanan, SR

    2015-04-16

    Rechargeable metal-air batteries and water electrolyzers based on aqueous alkaline electrolytes hold the potential to be sustainable solutions to address the challenge of storing large amounts of electrical energy generated from solar and wind resources. For these batteries and electrolyzers to be economically viable, it is essential to have efficient, durable, and inexpensive electrocatalysts for the oxygen evolution reaction. In this article, we describe new insights for predicting and tuning the activity of inexpensive transition metal oxides for designing efficient and inexpensive electrocatalysts. We have focused on understanding the factors determining the electrocatalytic activity for oxygen evolution in a strong alkaline medium. To this end, we have conducted a systematic investigation of nanophase calcium-doped lanthanum cobalt manganese oxide, an example of a mixed metal oxide that can be tuned for its electrocatalytic activity by varying the transition metal composition. Using X-ray absorption spectroscopy (XANES), X-ray photoelectron spectroscopy (XPS), electrochemical polarization experiments, and analysis of mechanisms, we have identified the key determinants of electrocatalytic activity. We have found that the Tafel slopes are determined by the oxidation states and the bond energy of the surface intermediates of Mn-OH and Co-OH bonds while the catalytic activity increased with the average d-electron occupancy of the sigma* orbital of the M-OH bond. We anticipate that such understanding will be very useful in predicting the behavior of other transition metal oxide catalysts.

  17. Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

    SciTech Connect (OSTI)

    Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; Romanov, Vladimir; Gordon, Roni; Gebremeskel, Simon; Vodsedalek, Jakub; Thompson, Christine; Beletskaya, Irina; Battaile, Kevin P.; Pai, Emil F.; Rottapel, Robert; Chirgadze, Nickolay Y.

    2014-07-31

    The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated ?-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, the high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.

  18. Insights From Laboratory Experiments On Simulated Faults With Application To Fracture Evolution In Geothermal Systems

    SciTech Connect (OSTI)

    Stephen L. Karner, Ph.D

    2006-06-01

    Laboratory experiments provide a wealth of information related to mechanics of fracture initiation, fracture propagation processes, factors influencing fault strength, and spatio-temporal evolution of fracture properties. Much of the existing literature reports on laboratory studies involving a coupling of thermal, hydraulic, mechanical, and/or chemical processes. As these processes operate within subsurface environments exploited for their energy resource, laboratory results provide insights into factors influencing the mechanical and hydraulic properties of geothermal systems. I report on laboratory observations of strength and fluid transport properties during deformation of simulated faults. The results show systematic trends that vary with stress state, deformation rate, thermal conditions, fluid content, and rock composition. When related to geophysical and geologic measurements obtained from engineered geothermal systems (e.g. microseismicity, wellbore studies, tracer analysis), laboratory results provide a means by which the evolving thermal reservoir can be interpreted in terms of physico-chemical processes. For example, estimates of energy release and microearthquake locations from seismic moment tensor analysis can be related to strength variations observed from friction experiments. Such correlations between laboratory and field data allow for better interpretations about the evolving mechanical and fluid transport properties in the geothermal reservoir ultimately leading to improvements in managing the resource.

  19. Structural, functional and immunogenic insights on Cu,Zn superoxide dismutase pathogenic virulence factors from Neisseria meningitidis and Brucella abortus

    SciTech Connect (OSTI)

    Pratt, Ashley J.; DiDonato, Michael; Shin, David S.; Cabelli, Diane E.; Bruns, Cami K.; Belzer, Carol A.; Gorringe, Andrew R.; Langford, Paul R.; Tabatabai, Louisa B.; Kroll, J. Simon; Tainer, John A.; Getzoff, Elizabeth D.

    2015-10-12

    Bacterial pathogens Neisseria meningitidis and Brucella abortus pose threats to human and animal health worldwide, causing meningococcal disease and brucellosis, respectively. Mortality from acute N. meningitidis infections remains high despite antibiotics, and brucellosis presents alimentary and health consequences. Superoxide dismutases are master regulators of reactive oxygen, general pathogenicity factors and therefore therapeutic targets. Cu,Zn superoxide dismutases (SODs) localized to the periplasm promote survival by detoxifying superoxide radicals generated by major host antimicrobial immune responses. We discovered that passive immunization with an antibody directed at N. meningitidis SOD (NmSOD) was protective in a mouse infection model. To define the relevant atomic details and solution assembly states of this important virulence factor, we report high-resolution and X-ray scattering analyses of NmSOD and SOD from B. abortus (BaSOD). The NmSOD structures revealed an auxiliary tetrahedral Cu-binding site bridging the dimer interface; mutational analyses suggested that this metal site contributes to protein stability, with implications for bacterial defense mechanisms. Biochemical and structural analyses informed us about electrostatic substrate guidance, dimer assembly and an exposed C-terminal epitope in the NmSOD dimer. In contrast, the monomeric BaSOD structure provided insights for extending immunogenic peptide epitopes derived from the protein. These collective results reveal unique contributions of SOD to pathogenic virulence, refine predictive motifs for distinguishing SOD classes and suggest general targets for anti-bacterial immune responses. The identified functional contributions, motifs, and targets distinguishing bacterial and eukaryotic SOD assemblies presented here provide a foundation for efforts to develop SOD-specific inhibitors or vaccines against these harmful pathogens.

    IMPORTANCE By protecting microbes against reactive oxygen insults, Cu,Zn superoxide dismutases (SODs) aid survival of many bacteria within their hosts. Despite the ubiquity and conservation of these key enzymes, notable species-specific differences relevant to pathogenesis remain undefined. To probe mechanisms that govern the functioning of Neisseria meningitidis and Brucella abortus SODs, we used X-ray structures, enzymology, modeling and murine infection experiments. We identified virulence determinants common to both homologs, assembly differences and a unique metal reservoir within meningococcal SOD that stabilizes the enzyme and may provide a safeguard against copper toxicity. The insights reported here provide a rationale and basis for SOD-specific drugs and extension of immunogen design to target two important pathogens that continue to pose global health threats.

  20. Diagnostic indicators for integrated assessment models of climate policy

    SciTech Connect (OSTI)

    Kriegler, Elmar; Petermann, Nils; Krey, Volker; Schwanitz, Jana; Luderer, Gunnar; Ashina, Shuichi; Bosetti, Valentina; Eom, Jiyong; Kitous, Alban; Mejean, Aurelie; Paroussos, Leonidas; Sano, Fuminori; Turton, Hal; Wilson, Charlie; Van Vuuren, Detlef

    2015-01-01

    Integrated assessments of how climate policy interacts with energy-economic systems can be performed by a variety of models with different functional structures. This article proposes a diagnostic scheme that can be applied to a wide range of integrated assessment models to classify differences among models based on their carbon price responses. Model diagnostics can uncover patterns and provide insights into why, under a given scenario, certain types of models behave in observed ways. Such insights are informative since model behavior can have a significant impact on projections of climate change mitigation costs and other policy-relevant information. The authors propose diagnostic indicators to characterize model responses to carbon price signals and test these in a diagnostic study with 11 global models. Indicators describe the magnitude of emission abatement and the associated costs relative to a harmonized baseline, the relative changes in carbon intensity and energy intensity and the extent of transformation in the energy system. This study shows a correlation among indicators suggesting that models can be classified into groups based on common patterns of behavior in response to carbon pricing. Such a classification can help to more easily explain variations among policy-relevant model results.

  1. Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

    SciTech Connect (OSTI)

    Sun, Jingchuan [Brookhaven National Laboratory (BNL), Upton, NY (United States); Li, Huilin [Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook Univ., Stony Brook, NY (United States); Fernandez-Cid, Alejandra [Imperial College Faculty of Medicine, London (United Kingdom). DNA Replication Group; Riera, Alberto [Imperial College Faculty of Medicine, London (United Kingdom). MRC Clinical Sciences Centre; Tognetti, Sivia [Imperial College Faculty of Medicine, London (United Kingdom). MRC Clinical Sciences Centre; Yuan, Zuanning [Stony Brook Univ., Stony Brook, NY (United States); Stillman, Bruce [Cold Spring Harbor Lab., NY (United States); Speck, Christian [Imperial College Faculty of Medicine, London (United Kingdom). DNA Replication Group

    2014-10-15

    Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm27 (minichromosome maintenance proteins 27) double hexamer. During S phase, each Mcm27 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORCCdc6 function to recruit a single Cdt1Mcm27 heptamer to replication origins prior to Cdt1 release and ORCCdc6Mcm27 complex formation, but how the second Mcm27 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORCCdc6Mcm27 complex and an ORCCdc6Mcm27Mcm27 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm27 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm27 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.

  2. Insights into proton-coupled electron transfer mechanisms of electrocatalytic H2 oxidation and production

    SciTech Connect (OSTI)

    Horvath, Samantha; Fernandez, Laura; Soudackov, Alexander V.; Hammes-Schiffer, Sharon

    2012-09-25

    The design of molecular electrocatalysts for H2 oxidation and production is important for the development of alternative renewable energy sources that are abundant, inexpensive, and environmentally benign. Recently nickel-based molecular electrocatalysts with pendant amines that act as proton relays for the nickel center were shown to effectively catalyze H2 oxidation and production. We developed a quantum mechanical approach for studying proton-coupled electron transfer processes in these types of molecular electrocatalysts. This theoretical approach is applied to a nickel-based catalyst in which phosphorous atoms are directly bonded to the nickel center and nitrogen atoms of the ligand rings act as proton relays. The cataly c step of interest involves electron transfer between the nickel complex and the electrode as well as intramolecular proton transfer between the nickel and nitrogen atoms. This process can occur sequentially, with either the electron or proton transferring first, or concertedly, with the electron and proton transferring simultaneously without a stable intermediate. The heterogeneous rate constants are calculated as functions of overpotential for the concerted electron-proton transfer reaction and the two electron transfer reactions in the sequential mechanisms. Our calculations illustrate that the concerted electron-proton transfer standard rate constant will increase as the equilibrium distance between the nickel and nitrogen atoms decreases and as the nitrogen atoms become more mobile to facilitate the contraction of this distance. This approach assists in the identification of the favored mechanisms under various experimental conditions and provides insight into the qualitative impact of substituents on the nitrogen and phosphorous atoms. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under FWP 56073.

  3. Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

    SciTech Connect (OSTI)

    Sun, Jingchuan; Li, Huilin; Fernandez-Cid, Alejandra; Riera, Alberto; Tognetti, Sivia; Yuan, Zuanning; Stillman, Bruce; Speck, Christian

    2014-10-15

    Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm2–7 (minichromosome maintenance proteins 2–7) double hexamer. During S phase, each Mcm2–7 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORC–Cdc6 function to recruit a single Cdt1–Mcm2–7 heptamer to replication origins prior to Cdt1 release and ORC–Cdc6–Mcm2–7 complex formation, but how the second Mcm2–7 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORC–Cdc6–Mcm2–7 complex and an ORC–Cdc6–Mcm2–7–Mcm2–7 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm2–7 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm2–7 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.

  4. Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sun, Jingchuan; Li, Huilin; Fernandez-Cid, Alejandra; Riera, Alberto; Tognetti, Sivia; Yuan, Zuanning; Stillman, Bruce; Speck, Christian

    2014-10-15

    Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm2–7 (minichromosome maintenance proteins 2–7) double hexamer. During S phase, each Mcm2–7 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORC–Cdc6 function to recruit a single Cdt1–Mcm2–7 heptamer to replication origins prior to Cdt1 release and ORC–Cdc6–Mcm2–7 complex formation, but how the second Mcm2–7 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORC–Cdc6–Mcm2–7 complex andmore » an ORC–Cdc6–Mcm2–7–Mcm2–7 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm2–7 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm2–7 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.« less

  5. Programming models

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Task-based models Task-based models and abstractions (such as offered by CHARM++, Legion and HPX, for example) offer many attractive features for mapping computations onto...

  6. Mechanistic insights of ethanol steam reforming over Ni-CeOx(111): The importance of hydroxyl groups for suppressing coke formation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Liu, Zongyuan; Senanayake, Sanjaya D.; Duchon, Tomas; Wang, Huanru; Peterson, Erik W.; Zhou, Yinghui; Luo, Si; Zhou, Jing; Matolin, Vladimir; Stacchiola, Dario J.; et al

    2015-07-10

    We have studied the reaction of ethanol and water over NiCeO2-x(111) model surfaces to elucidate the mechanistic steps associated with the ethanol steam reforming (ESR) reaction. Our results provide insights about the importance of hydroxyl groups to the ESR reaction over Ni-based catalysts. Systematically, we have investigated the reaction of ethanol on NiCeO2-x(111) at varying Ce? concentrations (CeO1.82.0) with absence/presence of water using a combination of soft X-ray photoelectron spectroscopy (sXPS) and temperature-programmed desorption (TPD). Consistent with previous reports, upon annealing, metallic Ni formed on reduced ceria while NiO was the main component on fully oxidized ceria. Ni? is themoreactive phase leading to both the CC and CH cleavage of ethanol but is also responsible for carbon accumulation or coking. We have identified a Ni?C phase that formed prior to the formation of coke. At temperatures above 600K, the lattice oxygen from ceria and the hydroxyl groups from water interact cooperatively in the removal of coke, likely through a strong metalsupport interaction between nickel and ceria that facilitates oxygen transfer.less

  7. Mechanistic Insights of Ethanol Steam Reforming over Ni–CeO x (111): The Importance of Hydroxyl Groups for Suppressing Coke Formation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Liu, Zongyuan; Duchoň, Tomáš; Wang, Huanru; Peterson, Erik W.; Zhou, Yinghui; Luo, Si; Zhou, Jing; Matolín, Vladimir; Stacchiola, Dario J.; Rodriguez, José A.; et al

    2015-07-30

    We have studied the reaction of ethanol and water over Ni–CeO2-x(111) model surfaces to elucidate the mechanistic steps associated with the ethanol steam reforming (ESR) reaction. Our results provide insights about the importance of hydroxyl groups to the ESR reaction over Ni-based catalysts. Systematically, we have investigated the reaction of ethanol on Ni–CeO2-x(111) at varying Ce³⁺ concentrations (CeO1.8–2.0) with absence/presence of water using a combination of soft X-ray photoelectron spectroscopy (sXPS) and temperature-programmed desorption (TPD). Consistent with previous reports, upon annealing, metallic Ni formed on reduced ceria while NiO was the main component on fully oxidized ceria. Ni⁰ is themore » active phase leading to both the C–C and C–H cleavage of ethanol but is also responsible for carbon accumulation or coking. We have identified a Ni₃C phase that formed prior to the formation of coke. At temperatures above 600K, the lattice oxygen from ceria and the hydroxyl groups from water interact cooperatively in the removal of coke, likely through a strong metal–support interaction between nickel and ceria that facilitates oxygen transfer.« less

  8. Mechanistic Insights of Ethanol Steam Reforming over Ni–CeO x (111): The Importance of Hydroxyl Groups for Suppressing Coke Formation

    SciTech Connect (OSTI)

    Liu, Zongyuan; Duchoň, Tomáš; Wang, Huanru; Peterson, Erik W.; Zhou, Yinghui; Luo, Si; Zhou, Jing; Matolín, Vladimir; Stacchiola, Dario J.; Rodriguez, José A.; Senanayake, Sanjaya D.

    2015-07-30

    We have studied the reaction of ethanol and water over Ni–CeO2-x(111) model surfaces to elucidate the mechanistic steps associated with the ethanol steam reforming (ESR) reaction. Our results provide insights about the importance of hydroxyl groups to the ESR reaction over Ni-based catalysts. Systematically, we have investigated the reaction of ethanol on Ni–CeO2-x(111) at varying Ce³⁺ concentrations (CeO1.8–2.0) with absence/presence of water using a combination of soft X-ray photoelectron spectroscopy (sXPS) and temperature-programmed desorption (TPD). Consistent with previous reports, upon annealing, metallic Ni formed on reduced ceria while NiO was the main component on fully oxidized ceria. Ni⁰ is the active phase leading to both the C–C and C–H cleavage of ethanol but is also responsible for carbon accumulation or coking. We have identified a Ni₃C phase that formed prior to the formation of coke. At temperatures above 600K, the lattice oxygen from ceria and the hydroxyl groups from water interact cooperatively in the removal of coke, likely through a strong metal–support interaction between nickel and ceria that facilitates oxygen transfer.

  9. Insights and Opportunities: Technologies, Policies, and Markets for Clean Energy Solutions (Presentation)

    SciTech Connect (OSTI)

    Arent, D.

    2009-11-01

    A presentation highlighting how strategic energy analysis can affect technologies, policies, and markets for clean energy solutions. This includes an overview of some of NREL's models and tools as well as results from laboratory analysis.

  10. Analysis Insights, August 2015: Sustainable Transportation (Brochure), NREL (National Renewable Energy Laboratory)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Analysis & Projections Glossary › FAQS › Overview Projection Data Monthly Short-Term Forecasts to 2012 Annual Projections to 2035 International Projections Analysis & Projections Most Requested All Reports Models & Documentation AEO Working Groups Purpose of Working Groups The Annual Energy Outlook, prepared by the U.S. Energy Information Administration (EIA), presents long-term projections of energy supply, demand, and prices, based on results from EIA's National Energy Modeling

  11. Combinatorial Insights into Doping Control and Transport Properties of Zinc Tin Nitride

    SciTech Connect (OSTI)

    Fioretti, Angela N.; Zakutayev, Andriy; Moutinho, Helio; Melamed, Celeste; Perkins, John D.; Norman, Andrew G.; Al-Jassim, Mowafak; Toberer, Eric S.; Tamboli, Adele C.

    2015-09-21

    ZnSnN2 is an Earth-abundant semiconductor analogous to the III–nitrides with potential as a solar absorber due to its direct bandgap, steep absorption onset, and disorder-driven bandgap tunability. Despite these desirable properties, discrepancies in the fundamental bandgap and degenerate n-type carrier density have been prevalent issues in the limited amount of literature available on this material. We we use a combinatorial RF co-sputtering approach, we explored a growth-temperature-composition space for Zn1+xSn1-xN2 over the ranges 35–340 °C and 0.30–0.75 Zn/(Zn + Sn). In this way, we identified an optimal set of deposition parameters for obtaining as-deposited films with wurtzite crystal structure and carrier density as low as 1.8 × 1018 cm-3. Films grown at 230 °C with Zn/(Zn + Sn) = 0.60 were found to have the largest grain size overall (70 nm diameter on average) while also exhibiting low carrier density (3 × 1018 cm-3) and high mobility (8.3 cm2 V-1 s-1). Using this approach, we establish the direct bandgap of cation-disordered ZnSnN2 at 1.0 eV. Moreover, we report tunable carrier density as a function of cation composition, in which lower carrier density is observed for higher Zn content. Consequently, this relationship manifests as a Burstein–Moss shift widening the apparent bandgap as cation composition moves away from Zn-rich. Collectively, these findings provide important insight into the fundamental properties of the Zn–Sn–N material system and highlight the potential to utilize ZnSnN2 for photovoltaics.

  12. The Next Generation Nuclear Plant - Insights Gained from the INEEL Point Design Studies

    SciTech Connect (OSTI)

    Philip E. MacDonald; A. M. Baxter; P. D. Bayless; J. M. Bolin; H. D. Gougar; R. L. Moore; A. M. Ougouag; M. B. Richards; R. L. Sant; J. W. Sterbentz; W. K. Terry

    2004-08-01

    This paper provides the results of an assessment of two possible versions of the Next Generation Nuclear Plant (NGNP), a prismatic fuel type helium gas-cooled reactor and a pebble-bed fuel helium gas reactor. Insights gained regarding the strengths and weaknesses of the two designs are also discussed. Both designs will meet the three basic requirements that have been set for the NGNP: a coolant outlet temperature of 1000 C, passive safety, and a total power output consistent with that expected for commercial high-temperature gas-cooled reactors. Two major modifications of the current Gas Turbine- Modular Helium Reactor (GT-MHR) design were needed to obtain a prismatic block design with a 1000 C outlet temperature: reducing the bypass flow and better controlling the inlet coolant flow distribution to the core. The total power that could be obtained for different core heights without exceeding a peak transient fuel temperature of 1600 C during a high or low-pressure conduction cooldown event was calculated. With a coolant inlet temperature of 490 C and 10% nominal core bypass flow, it is estimated that the peak power for a 10-block high core is 686 MWt, for a 12-block high core is 786 MWt, and for a 14-block core is about 889 MWt. The core neutronics calculations showed that the NGNP will exhibit strongly negative Doppler and isothermal temperature coefficients of reactivity over the burnup cycle. In the event of rapid loss of the helium gas, there is negligible core reactivity change. However, water or steam ingress into the core coolant channels can produce a relatively large reactivity effect. Two versions of an annular pebble-bed NGNP have also been developed, a 300 and a 600 MWt module. From this work we learned how to design passively safe pebble bed reactors that produce more than 600 MWt. We also found a way to improve both the fuel utilization and safety by modifying the pebble design (by adjusting the fuel zone radius in the pebble to optimize the fuel-to-moderator ratio). We also learned how to perform design optimization calculations by using a genetic algorithm that automatically selects a sequence of design parameter sets to meet specified fitness criteria increasingly well. In the pebble-bed NGNP design work, we use the genetic algorithm to direct the INEELs PEBBED code to perform hundreds of code runs in less than a day to find optimized design configurations. And finally, we learned how to calculate cross sections more accurately for pebble bed reactors, and we identified research needs for the further refinement of the cross section calculations.

  13. On the origin of the Hubble sequence: I. Insights on galaxy color migration from cosmological simulations

    SciTech Connect (OSTI)

    Cen, Renyue

    2014-01-20

    An analysis of more than 3000 galaxies resolved at better than 114 h{sup 1} pc at z = 0.62 in a 'LAOZI' cosmological adaptive mesh refinement hydrodynamic simulation is performed and insights are gained on star formation quenching and color migration. The vast majority of red galaxies are found to be within three virial radii of a larger galaxy at the onset of quenching, when the specific star formation rate experiences the sharpest decline to fall below ?10{sup 2}-10{sup 1} Gyr{sup 1} (depending on the redshift). Thus, we shall call this mechanism 'environment quenching', which encompasses satellite quenching. Two physical processes are largely responsible: Ram pressure stripping first disconnects the galaxy from the cold gas supply on large scales, followed by a longer period of cold gas starvation taking place in a high velocity-dispersion environment, in which during the early part of the process, the existing dense cold gas in the central region (?10 kpc) is consumed by in situ star formation. On average, quenching is found to be more efficient (i.e., a larger fraction of galaxies being quenched) but not faster (i.e., the duration being weakly dependent on the environment) in a denser environment. Throughout this quenching period and the ensuing one in the red sequence, galaxies follow nearly vertical tracks in the color-stellar mass diagram. In contrast, individual galaxies of all masses grow most of their stellar masses in the blue cloud, prior to the onset of quenching, and progressively more massive blue galaxies with already relatively older mean stellar ages continue to enter the red sequence. Consequently, correlations among observables of red galaxiessuch as the age-mass relation are largely inherited from their blue progenitors at the onset of quenching. While the color makeup of the entire galaxy population strongly depends on the environment, which is a direct result of environment quenching, physical properties of blue galaxies as a subpopulation show little dependence on the environment. A variety of predictions from the simulation are shown to be in accordance with extant observations.

  14. Lifecycle Model

    Broader source: Directives, Delegations, and Requirements [Office of Management (MA)]

    1997-05-21

    This chapter describes the lifecycle model used for the Departmental software engineering methodology.

  15. Is there hope for multi-site complexation modeling?

    SciTech Connect (OSTI)

    Bickmore, Barry R.; Rosso, Kevin M.; Mitchell, S. C.

    2006-06-06

    It has been shown here that the standard formulation of the MUSIC model does not deliver the molecular-scale insight into oxide surface reactions that it promises. The model does not properly divide long-range electrostatic and short-range contributions to acid-base reaction energies, and it does not treat solvation in a physically realistic manner. However, even if the current MUSIC model does not succeed in its ambitions, its ambitions are still reasonable. It was a pioneering attempt in that Hiemstra and coworkers recognized that intrinsic equilibrium constants, where the effects of long-range electrostatic effects have been removed, must be theoretically constrained prior to model fitting if there is to be any hope of obtaining molecular-scale insights from SCMs. We have also shown, on the other hand, that it may be premature to dismiss all valence-based models of acidity. Not only can some such models accurately predict intrinsic acidity constants, but they can also now be linked to the results of molecular dynamics simulations of solvated systems. Significant challenges remain for those interested in creating SCMs that are accurate at the molecular scale. It will only be after all model parameters can be predicted from theory, and the models validated against titration data that we will be able to begin to have some confidence that we really are adequately describing the chemical systems in question.

  16. System Dynamics Model | NISAC

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    NISACSystem Dynamics Model

  17. Model documentation report: Commercial Sector Demand Module of the National Energy Modeling System

    SciTech Connect (OSTI)

    1998-01-01

    This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Commercial Sector Demand Module. The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated through the synthesis and scenario development based on these components. The NEMS Commercial Sector Demand Module is a simulation tool based upon economic and engineering relationships that models commercial sector energy demands at the nine Census Division level of detail for eleven distinct categories of commercial buildings. Commercial equipment selections are performed for the major fuels of electricity, natural gas, and distillate fuel, for the major services of space heating, space cooling, water heating, ventilation, cooking, refrigeration, and lighting. The algorithm also models demand for the minor fuels of residual oil, liquefied petroleum gas, steam coal, motor gasoline, and kerosene, the renewable fuel sources of wood and municipal solid waste, and the minor services of office equipment. Section 2 of this report discusses the purpose of the model, detailing its objectives, primary input and output quantities, and the relationship of the Commercial Module to the other modules of the NEMS system. Section 3 of the report describes the rationale behind the model design, providing insights into further assumptions utilized in the model development process to this point. Section 3 also reviews alternative commercial sector modeling methodologies drawn from existing literature, providing a comparison to the chosen approach. Section 4 details the model structure, using graphics and text to illustrate model flows and key computations.

  18. Insights from Smart Meters. Ramp-up, dependability, and short-term persistence of savings from Home Energy Reports

    SciTech Connect (OSTI)

    Todd, Annika; Perry, Michael; Smith, Brian; Sullivan, Michael; Cappers, Peter; Goldman, Charles A.

    2015-04-21

    Smart meters, smart thermostats, and other new technologies provide previously unavailable high-frequency and location-specific energy usage data. Many utilities are now able to capture real-time, customer specific hourly interval usage data for a large proportion of their residential and small commercial customers. These vast, constantly growing streams of rich data (or, “big data”) have the potential to provide novel insights into key policy questions about how people make energy decisions. The richness and granularity of these data enable many types of creative and cutting-edge analytics. Technically sophisticated and rigorous statistical techniques can be used to pull useful insights out of this high-frequency, human-focused data. In this series, we call this “behavior analytics.” This kind of analytics has the potential to provide tremendous value to a wide range of energy programs. For example, disaggregated and heterogeneous information about actual energy use allows energy efficiency (EE) and/or demand response (DR) program implementers to target specific programs to specific households; enables evaluation, measurement and verification (EM&V) of energy efficiency programs to be performed on a much shorter time horizon than was previously possible; and may provide better insights into the energy and peak hour savings associated with EE and DR programs (e.g., behavior-based (BB) programs). The goal of this series is to enable evidence-based and data-driven decision making by policy makers and industry stakeholders, including program planners, program administrators, utilities, state regulatory agencies, and evaluators. We focus on research findings that are immediately relevant.

  19. Modeling & Analysis

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    National Solar Thermal Test Facility Nuclear ... Climate & Earth Systems Climate Measurement & Modeling ... Tribal Energy Program Intellectual Property Current EC ...

  20. Macro-Industrial Working Group 2

    Gasoline and Diesel Fuel Update (EIA)

    projections - Macroeconomic driven: chemical shipmentsproduction - Feedstock price ... efficiency improvements * Macroeconomic chemical drivers: bulk chemicals (organic, ...

  1. Particle Swarm Social Adaptive Model for Multi-Agent Based Insurgency Warfare Simulation

    SciTech Connect (OSTI)

    Cui, Xiaohui; Potok, Thomas E

    2009-12-01

    To better understand insurgent activities and asymmetric warfare, a social adaptive model for modeling multiple insurgent groups attacking multiple military and civilian targets is proposed and investigated. This report presents a pilot study using the particle swarm modeling, a widely used non-linear optimal tool to model the emergence of insurgency campaign. The objective of this research is to apply the particle swarm metaphor as a model of insurgent social adaptation for the dynamically changing environment and to provide insight and understanding of insurgency warfare. Our results show that unified leadership, strategic planning, and effective communication between insurgent groups are not the necessary requirements for insurgents to efficiently attain their objective.

  2. Project Profile: Physics-Based Reliability Models for Supercritical-CO2 Turbomachinery Components

    Broader source: Energy.gov [DOE]

    GE, under the Physics of Reliability: Evaluating Design Insights for Component Technologies in Solar (PREDICTS) Program will be leveraging internally developed models to predict the reliability of hybrid gas bearing (HGB) and dry gas seal (DGS) components in the turboexpander of a supercritical CO2 turbine. The Bayesian model is to include phase changes, low cycle fatigue/high cycle fatigue, dynamic instabilities, and corrosion processes.

  3. Insights into Higher-Order Organization of the Cellulosome Revealed by a Dissect-and build Approach: Crystal Structure of Interacting Clostridium thermocellum Multimodular components

    SciTech Connect (OSTI)

    J Adams; M Currie; S Ali; E Bayer; Z Jia; S Smith

    2011-12-31

    Cellulosomes are large, multienzyme, plant cell wall-degrading protein complexes found affixed to the surface of a variety of anaerobic microbes. The core of the cellulosome is a noncatalytic scaffoldin protein, which contains several type-I cohesin modules that bind type-I dockerin-containing enzymatic subunits, a cellulose-binding module, an X module, and a type-II dockerin that interacts with type-II cohesin-containing cell surface proteins. The unique arrangement of the enzymatic subunits in the cellulosome complex, made possible by the scaffoldin subunit, promotes enhanced substrate degradation relative to the enzymes free in solution. Despite representative high-resolution structures of all of the individual modules of the cellulosome, this mechanism of enzymatic synergy remains poorly understood. Consequently, a model of the entire cellulosome and a detailed picture of intermodular contacts will provide more detailed insight into cellulosome activity. Toward this goal, we have solved the structure of a multimodular heterodimeric complex from Clostridium thermocellum composed of the type-II cohesin module of the cell surface protein SdbA bound to a trimodular C-terminal fragment of the scaffoldin subunit CipA to a resolution of 1.95 {angstrom}. The linker that connects the ninth type-I cohesin module and the X module has elevated temperature factors, reflecting an inherent flexibility within this region. Interestingly, a novel dimer interface was observed between CipA and a second, symmetry-related CipA molecule within the crystal structure, mediated by contacts between a type-I cohesin and an X module of a symmetry mate, resulting in two intertwined scaffoldins. Sedimentation velocity experiments confirmed that dimerization also occurs in solution. These observations support the intriguing possibility that individual cellulosomes can associate with one another via inter-scaffoldin interactions, which may play a role in the mechanism of action of the complex.

  4. Insight into methanol synthesis from CO2 hydrogenation on Cu(111): Complex reaction network and the effects of H2O

    SciTech Connect (OSTI)

    Zhao, Yafan; Yang, Yong; Mims, Charles A.; Peden, Charles HF; Li, Jun; Mei, Donghai

    2011-05-31

    Methanol synthesis from CO2 hydrogenation on supported Cu catalysts is of considerable importance in the chemical and energy industries. Although extensive experimental and theoretical efforts have been carried out in the past decades, the most fundamental questions such as the reaction mechanisms and the key reaction intermediates are still in debate. In the present work, a comprehensive reaction network for CO2 hydrogenation to methanol on Cu(111) was studied using periodic density functional theory (DFT) calculations. All of the elementary reaction steps in the reaction network were identified in an unbiased way with the dimer method. Our calculation results show that methanol synthesis from direct hydrogenation of formate on Cu(111) is not feasible due to the high activation barriers for some of the elementary steps. Instead, we find that CO2 hydrogenation to hydrocarboxyl (trans-COOH) is kinetically more favorable than formate in the presence of H2O via a unique proton transfer mechanism. The trans-COOH is then converted into hydroxymethylidyne (COH) via dihydroxycarbene (COHOH) intermediates, followed by three consecutive hydrogenation steps to form hydroxymethylene (HCOH), hydroxymethyl (H2COH), and methanol. This is consistent with recent experimental observations [1], which indicate that direct hydrogenation of formate will not produce methanol under dry hydrogen conditions. Thus, both experiment and computational modeling clearly demonstrate the important role of trace amounts of water in methanol synthesis from CO2 hydrogenation on Cu catalysts. The proposed methanol synthesis route on Cu(111) not only provides new insights into methanol synthesis chemistry, but also demonstrates again that spectroscopically observed surface species are often not critical reaction intermediates but rather spectator species. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  5. New Insight on a Familiar Glow | U.S. DOE Office of Science (SC)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Department of Energy Infographic and Projects to Keep Your Energy Bills Out of Hot Water New Infographic and Projects to Keep Your Energy Bills Out of Hot Water April 19, 2013 - 3:21pm Addthis New Energy Saver 101 infographic lays out the different types of water heaters on the market and will help you figure out how to select the best model for your home. Download a high-resolution version of the <a href="/node/612506">infographic</a>. | Infographic by Sarah Gerrity.

  6. Performance Modeling

    Office of Scientific and Technical Information (OSTI)

    The prediction methodology will form the foundation of a more robust resource management ... Accurate performance prediction requires accurate performance models of the components ...

  7. Ventilation Model

    SciTech Connect (OSTI)

    V. Chipman

    2002-10-05

    The purpose of the Ventilation Model is to simulate the heat transfer processes in and around waste emplacement drifts during periods of forced ventilation. The model evaluates the effects of emplacement drift ventilation on the thermal conditions in the emplacement drifts and surrounding rock mass, and calculates the heat removal by ventilation as a measure of the viability of ventilation to delay the onset of peak repository temperature and reduce its magnitude. The heat removal by ventilation is temporally and spatially dependent, and is expressed as the fraction of heat carried away by the ventilation air compared to the fraction of heat produced by radionuclide decay. One minus the heat removal is called the wall heat fraction, or the remaining amount of heat that is transferred via conduction to the surrounding rock mass. Downstream models, such as the ''Multiscale Thermohydrologic Model'' (BSC 2001), use the wall heat fractions as outputted from the Ventilation Model to initialize their post-closure analyses. The Ventilation Model report was initially developed to analyze the effects of preclosure continuous ventilation in the Engineered Barrier System (EBS) emplacement drifts, and to provide heat removal data to support EBS design. Revision 00 of the Ventilation Model included documentation of the modeling results from the ANSYS-based heat transfer model. The purposes of Revision 01 of the Ventilation Model are: (1) To validate the conceptual model for preclosure ventilation of emplacement drifts and verify its numerical application in accordance with new procedural requirements as outlined in AP-SIII-10Q, Models (Section 7.0). (2) To satisfy technical issues posed in KTI agreement RDTME 3.14 (Reamer and Williams 2001a). Specifically to demonstrate, with respect to the ANSYS ventilation model, the adequacy of the discretization (Section 6.2.3.1), and the downstream applicability of the model results (i.e. wall heat fractions) to initialize post-closure thermal models (Section 6.6). (3) To satisfy the remainder of KTI agreement TEF 2.07 (Reamer and Williams 2001b). Specifically to provide the results of post-test ANSYS modeling of the Atlas Facility forced convection tests (Section 7.1.2). This portion of the model report also serves as a validation exercise per AP-SIII.10Q, Models, for the ANSYS ventilation model. (4) To further satisfy KTI agreements RDTME 3.01 and 3.14 (Reamer and Williams 2001a) by providing the source documentation referred to in the KTI Letter Report, ''Effect of Forced Ventilation on Thermal-Hydrologic Conditions in the Engineered Barrier System and Near Field Environment'' (Williams 2002). Specifically to provide the results of the MULTIFLUX model which simulates the coupled processes of heat and mass transfer in and around waste emplacement drifts during periods of forced ventilation. This portion of the model report is presented as an Alternative Conceptual Model with a numerical application, and also provides corroborative results used for model validation purposes (Section 6.3 and 6.4).

  8. New insights of asteroid 4179 Toutatis using China Chang'e-2 close flyby optical measurements

    SciTech Connect (OSTI)

    Bu, Yanlong; Tang, Geshi; Cao, Jianfeng; Hu, Songjie; Yang, Cheng; Liu, Chuankai; Di, KaiChang; Xu, Bin; Liu, Bin; Fa, Wenzhe; Hu, Tianjiang; Ding, Chibiao E-mail: tanggeshi@bacc.org.cn

    2015-01-01

    The mysteries of near-Earth asteroid 4179 Toutatis have been more comprehensively unveiled by analyzing the optical images taken during the Chang'e-2 flyby in 2012. Compared with previous works, this paper concentrates on the photogrammetric relation between the Chang'e-2 spacecraft and Toutatis and the imaging shadow effect during the flyby. Accurate models of imaging and optical measurements are developed to study Toutatis's dimensions and rotational state at the time of imaging. As the illumination study shows, the shadowed region perpendicular to the long axis accounts for 27.78% of the Toutatis images, while the long axis of the body is fully captured. With a compensation on the shadow effect, the optical measurements reveal that Toutatis's long axis is 4354 56 m, the maximum length is 4391 56 m, and the spatial orientation described with the angles of direction cosine during the flyby is (126.13 0.29, 122.98 0.21, 126.63 0.46). Furthermore, a new triaxial ellipsoid of 4354 1835 2216 m and a volume of 7.5158 km{sup 3} are proposed based on the previous Toutatis shape model. The effectiveness of the proposed method is validated, since typical features such as the neck and endpoints agree well with the results simultaneously observed by the ground radar. Moreover, it also potentially provides a feasible approach to precisely calculate the spin period of Toutatis.

  9. Modeling Power System Operation with Intermittent Resources

    SciTech Connect (OSTI)

    Marinovici, Maria C.; Kirkham, Harold; Glass, Kevin A.; Carlsen, Leif C.

    2013-02-27

    Electricity generating companies and power system operators face the need to minimize total fuel cost or maximize total profit over a given time period. These issues become optimization problems subject to a large number of constraints that must be satisfied simultaneously. The grid updates due to smart-grid technologies plus the penetration of intermittent re- sources in electrical grid introduce additional complexity to the optimization problem. The Renewable Integration Model (RIM) is a computer model of interconnected power system. It is intended to provide insight and advice on complex power systems management, as well as answers to integration of renewable energy questions. This paper describes RIM basic design concept, solution method, and the initial suite of modules that it supports.

  10. Mechanistic Insights into the Structure-Dependent Selectivity of Catalytic Furfural Conversion on Platinum Catalysts

    SciTech Connect (OSTI)

    Cai, Qiuxia; Wang, Jianguo; Wang, Yang-Gang; Mei, Donghai

    2015-11-01

    The effects of structure and size on the selectivity of catalytic furfural conversion over supported Pt catalysts in the presence of hydrogen have been studied using first principles density functional theory (DFT) calculations and microkinetic modeling. Four Pt model systems, i.e., periodic Pt(111), Pt(211) surfaces, as well as small nanoclusters (Pt13 and Pt55) are chosen to represent the terrace, step, and corner sites of Pt nanoparticles. Our DFT results show that the reaction routes for furfural hydrogenation and decarbonylation are strongly dependent on the type of reactive sites, which lead to the different selectivity. On the basis of the size-dependent site distribution rule, we correlate the site distributions as a function of the Pt particle size. Our microkinetic results indicate the critical particle size that controls the furfural selectivity is about 1.0 nm, which is in good agreement with the reported experimental value under reaction conditions. This work was supported by National Basic Research Program of China (973 Program) (2013CB733501) and the National Natural Science Foundation of China (NSFC-21306169, 21176221, 21136001, 21101137 and 91334103). This work was also partially supported by the US Department of Energy (DOE), the 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. Computing time was granted by the grand challenge of computational catalysis of 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 DOEs Office of Biological and Environmental Research.

  11. OSPREY Model

    SciTech Connect (OSTI)

    Veronica J. Rutledge

    2013-01-01

    The absence of industrial scale nuclear fuel reprocessing in the U.S. has precluded the necessary driver for developing the advanced simulation capability now prevalent in so many other countries. Thus, it is essential to model complex series of unit operations to simulate, understand, and predict inherent transient behavior and feedback loops. A capability of accurately simulating the dynamic behavior of advanced fuel cycle separation processes will provide substantial cost savings and many technical benefits. The specific fuel cycle separation process discussed in this report is the off-gas treatment system. The off-gas separation consists of a series of scrubbers and adsorption beds to capture constituents of interest. Dynamic models are being developed to simulate each unit operation involved so each unit operation can be used as a stand-alone model and in series with multiple others. Currently, an adsorption model has been developed within Multi-physics Object Oriented Simulation Environment (MOOSE) developed at the Idaho National Laboratory (INL). Off-gas Separation and REcoverY (OSPREY) models the adsorption of off-gas constituents for dispersed plug flow in a packed bed under non-isothermal and non-isobaric conditions. Inputs to the model include gas, sorbent, and column properties, equilibrium and kinetic data, and inlet conditions. The simulation outputs component concentrations along the column length as a function of time from which breakthrough data is obtained. The breakthrough data can be used to determine bed capacity, which in turn can be used to size columns. It also outputs temperature along the column length as a function of time and pressure drop along the column length. Experimental data and parameters were input into the adsorption model to develop models specific for krypton adsorption. The same can be done for iodine, xenon, and tritium. The model will be validated with experimental breakthrough curves. Customers will be given access to OSPREY to used and evaluate the model.

  12. Next Generation Calibration Models with Dimensional Modeling...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Calibration Models with Dimensional Modeling Next Generation Calibration Models with ... Calibration Optimization for Next Generation Diesel Engines An Accelerated Aging ...

  13. Insight into the Catalytic Mechanism of Bimetallic Platinum–Copper Core–Shell Nanostructures for Nonaqueous Oxygen Evolution Reactions

    SciTech Connect (OSTI)

    Ma, Lu; Luo, Xiangyi; Kropf, A. Jeremy; Wen, Jianguo; Wang, Xiaoping; Lee, Sungsik; Myers, Deborah J.; Miller, Dean; Wu, Tianpin; Lu, Jun; Amine, Khalil

    2016-01-01

    The oxygen evolution reaction (OER) plays a critical role in multiple energy conversion and storage applications. However, its sluggish kinetics usually results in large voltage polarization and unnecessary energy loss. Therefore, designing efficient catalysts that could facilitate this process has become an emerging topic. Here, we present a unique Pt–Cu core–shell nanostructure for catalyzing the nonaqueous OER. The catalysts were systematically investigated with comprehensive spectroscopic techniques, and applied in nonaqueous Li–O2 electrochemical cells, which exhibited dramatically reduced charging overpotential (<0.2 V). The superior performance is explained by the robust Cu(I) surface sites stabilized by the Pt core in the nanostructure. The insights into the catalytic mechanism of the unique Pt–Cu core–shell nanostructure gained in this work are expected to serve as a guide for future design of other nanostructured bimetallic OER catalysts.

  14. Pulsed high-magnetic-field experiments: New insights into the magnetocaloric effect in Ni-Mn-In Heusler alloys

    SciTech Connect (OSTI)

    Salazar Mejía, C. Nayak, A. K.; Felser, C.; Nicklas, M.; Ghorbani Zavareh, M.; Wosnitza, J.; Skourski, Y.

    2015-05-07

    The present pulsed high-magnetic-field study on Ni{sub 50}Mn{sub 35}In{sub 15} gives an extra insight into the thermodynamics of the martensitic transformation in Heusler shape-memory alloys. The transformation-entropy change, ΔS, was estimated from field-dependent magnetization experiments in pulsed high magnetic fields and by heat-capacity measurements in static fields. We found a decrease of ΔS with decreasing temperature. This behavior can be understood by considering the different signs of the lattice and magnetic contributions to the total entropy. Our results further imply that the magnetocaloric effect will decrease with decreasing temperature and, furthermore, the martensitic transition is not induced anymore by changing the temperature in high magnetic fields.

  15. New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dodds, Nathaniel Anson; Dodd, Paul E.; Shaneyfelt, Marty R.; Sexton, Frederick W.; Martinez, Marino J.; Black, Jeffrey D.; Marshall, P. W.; Reed, R. A.; McCurdy, M. W.; Weller, R. A.; et al

    2015-12-01

    In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, andmore » prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits.« less

  16. New insights gained on mechanisms of low-energy proton-induced SEUs by minimizing energy straggle

    SciTech Connect (OSTI)

    Dodds, Nathaniel Anson; Dodd, Paul E.; Shaneyfelt, Marty R.; Sexton, Frederick W.; Martinez, Marino J.; Black, Jeffrey D.; Marshall, P. W.; Reed, R. A.; McCurdy, M. W.; Weller, R. A.; Pellish, J. A.; Rodbell, K. P.; Gordon, M. S.

    2015-12-01

    In this study, we present low-energy proton single-event upset (SEU) data on a 65 nm SOI SRAM whose substrate has been completely removed. Since the protons only had to penetrate a very thin buried oxide layer, these measurements were affected by far less energy loss, energy straggle, flux attrition, and angular scattering than previous datasets. The minimization of these common sources of experimental interference allows more direct interpretation of the data and deeper insight into SEU mechanisms. The results show a strong angular dependence, demonstrate that energy straggle, flux attrition, and angular scattering affect the measured SEU cross sections, and prove that proton direct ionization is the dominant mechanism for low-energy proton-induced SEUs in these circuits.

  17. Efficient and Reliable Reactive Power Supply and Consumption --Insights from an Integrated Program of Engineering and EconomicResearch

    SciTech Connect (OSTI)

    Thomas, Robert J.; Mount, Timothy D.; Schuler, Richard; Schulze,William; Zimmerman, Ray; Alvarado, Fernando; Lesieutre, Bernard C.; Overholt, Philip N.; Eto, Joseph H.

    2008-01-01

    In 2005, the Federal Energy Regulatory Commission (FERC) began discussing regulatory policy for reactive-power procurement and pricing in competitive electricity markets. This paper summarizes findings from a unique, interdisciplinary program of public-interest research that lays a formal foundation for evaluating aspects of FERC staff recommendations and offers early insights that should be useful in guiding policy implementation, specifically by: (1) clarifying the consumers and economic characteristics of reactive power as a basis for creating incentives to appropriately price it, (2) defining specific challenges in creating a competitive market for reactive power as well as new tools needed to help ensure such a market functions efficiently, and (3) demonstrating the importance of accounting for the physical characteristics of the transmission network in planning for reactive power and avoiding the exercise of market power by suppliers.

  18. Montana Coalbed Methane Production (Billion Cubic Feet)

    Gasoline and Diesel Fuel Update (EIA)

    Model Documentation Report: Macroeconomic Activity Module (MAM) of the National Energy Modeling System May 2014 Independent Statistics & Analysis www.eia.gov U.S. Department of Energy Washington, DC 20585 U.S. Energy Information Administration | NEMS Macroeconomic Activity Module Documentation Report i This report was prepared by the U.S. Energy Information Administration (EIA), the statistical and analytical agency within the U.S. Department of Energy. By law, EIA's data, analyses, and

  19. Human KZNF Gene Catalog - A comprehensive catalog of human KRAB-associated zinc finger genes: insights into the evolutionary history of a large family of transcriptional repressors

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Huntley, S; Baggott, D. M.; Hamilton, A. T.; Tran-Gyamfi, M.; Yang, S.; Kim, J.; Gordon, L.; Branscomb, E.; Stubbs, L.

    Kruppel-type zinc finger (ZNF) motifs are prevalent components of transcription factor proteins in all eukaryotes. KRAB-ZNF proteins, in which a potent repressor domain is attached to a tandem array of DNA-binding zinc-finger motifs, are specific to tetrapod vertebrates and represent the largest class of ZNF proteins in mammals. To define the full repertoire of human KRAB-ZNF proteins, we searched the genome sequence for key motifs and then constructed and manually curated gene models incorporating those sequences. The resulting gene catalog contains 423 KRAB-ZNF protein-coding loci, yielding alternative transcripts that altogether predict at least 742 structurally distinct proteins. Active rounds of segmental duplication, involving single genes or larger regions and including both tandem and distributed duplication events, have driven the expansion of this mammalian gene family. Comparisons between the human genes and ZNF loci mined from the draft mouse, dog, and chimpanzee genomes not only identified 103 KRAB-ZNF genes that are conserved in mammals but also highlighted a substantial level of lineage-specific change; at least 136 KRAB-ZNF coding genes are primate specific, including many recent duplicates. KRAB-ZNF genes are widely expressed and clustered genes are typically not coregulated, indicating that paralogs have evolved to fill roles in many different biological processes. To facilitate further study, we have developed a Web-based public resource with access to gene models, sequences, and other data, including visualization tools to provide genomic context and interaction with other public data sets. [This abstract was copied from: S Huntley, DM Baggott, AT Hamilton, M Tran-Gyamfi, S Yang, J Kim, L Gordon, E Branscomb, and L Stubbs. 2006. A comprehensive catalog of human KRAB-associated zinc finger genes: insights into the evolutionary history of a large family of transcriptional repressors, Genome Research 16(5):669 - 677] The website provides the ability to search the online catalog by genomic coordinates, name, locus type, and motifs, to utilize a graphical browser and to download data files.

  20. Biomass Scenario Model Documentation: Data and References

    SciTech Connect (OSTI)

    Lin, Y.; Newes, E.; Bush, B.; Peterson, S.; Stright, D.

    2013-05-01

    The Biomass Scenario Model (BSM) is a system dynamics model that represents the entire biomass-to-biofuels supply chain, from feedstock to fuel use. The BSM is a complex model that has been used for extensive analyses; the model and its results can be better understood if input data used for initialization and calibration are well-characterized. It has been carefully validated and calibrated against the available data, with data gaps filled in using expert opinion and internally consistent assumed values. Most of the main data sources that feed into the model are recognized as baseline values by the industry. This report documents data sources and references in Version 2 of the BSM (BSM2), which only contains the ethanol pathway, although subsequent versions of the BSM contain multiple conversion pathways. The BSM2 contains over 12,000 total input values, with 506 distinct variables. Many of the variables are opportunities for the user to define scenarios, while others are simply used to initialize a stock, such as the initial number of biorefineries. However, around 35% of the distinct variables are defined by external sources, such as models or reports. The focus of this report is to provide insight into which sources are most influential in each area of the supply chain.

  1. Human Factors Engineering (HFE) insights for advanced reactors based upon operating experience

    SciTech Connect (OSTI)

    Higgins, J.; Nasta, K.

    1997-01-01

    The NRC Human Factors Engineering Program Review Model (HFE PRM, NUREG-0711) was developed to support a design process review for advanced reactor design certification under 10CFR52. The HFE PRM defines ten fundamental elements of a human factors engineering program. An Operating Experience Review (OER) is one of these elements. The main purpose of an OER is to identify potential safety issues from operating plant experience and ensure that they are addressed in a new design. Broad-based experience reviews have typically been performed in the past by reactor designers. For the HFE PRM the intent is to have a more focussed OER that concentrates on HFE issues or experience that would be relevant to the human-system interface (HSI) design process for new advanced reactors. This document provides a detailed list of HFE-relevant operating experience pertinent to the HSI design process for advanced nuclear power plants. This document is intended to be used by NRC reviewers as part of the HFE PRM review process in determining the completeness of an OER performed by an applicant for advanced reactor design certification. 49 refs.

  2. Structural Insights into the Cooperative Binding of SeqA to a Tandem GATC Repeat

    SciTech Connect (OSTI)

    Chung, Y.; Brendler, T; Austin, S; Guarne, A

    2009-01-01

    SeqA is a negative regulator of DNA replication in Escherichia coli and related bacteria that functions by sequestering the origin of replication and facilitating its resetting after every initiation event. Inactivation of the seqA gene leads to unsynchronized rounds of replication, abnormal localization of nucleoids and increased negative superhelicity. Excess SeqA also disrupts replication synchrony and affects cell division. SeqA exerts its functions by binding clusters of transiently hemimethylated GATC sequences generated during replication. However, the molecular mechanisms that trigger formation and disassembly of such complex are unclear. We present here the crystal structure of a dimeric mutant of SeqA [SeqA{Delta}(41-59)-A25R] bound to tandem hemimethylated GATC sites. The structure delineates how SeqA forms a high-affinity complex with DNA and it suggests why SeqA only recognizes GATC sites at certain spacings. The SeqA-DNA complex also unveils additional protein-protein interaction surfaces that mediate the formation of higher ordered complexes upon binding to newly replicated DNA. Based on this data, we propose a model describing how SeqA interacts with newly replicated DNA within the origin of replication and at the replication forks.

  3. Impacts of Modeled Provisions of H.R. 6 EH: The Energy Policy Act of 2005

    Reports and Publications (EIA)

    2005-01-01

    This report responds to a May 2, 2005, request by Chairman Pete Domenici and Ranking Member Jeff Bingaman of the Senate Committee on Energy and Natural Resources for an assessment of the energy supply, consumption, import, price, and macroeconomic impacts of H.R. 6 EH, the Energy Policy Act of 2005, as passed by the U.S. House of Representatives on April 21, 2005.

  4. LEDCOM Model

    Broader source: Energy.gov [DOE]

    Zip file containing the LEDCOM model as an excel worksheet, the backend database, and an operating information document. Extract all files to the same local directory on your computer.

  5. VISION Model

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Platform, Requirements & Availability Spreadsheet model in Microsoft Excel that consists of two Excel workbooks: a Base Case of U.S. highway fuel use and carbon emissions to 2100, ...

  6. Programming models

    SciTech Connect (OSTI)

    Daniel, David J; Mc Pherson, Allen; Thorp, John R; Barrett, Richard; Clay, Robert; De Supinski, Bronis; Dube, Evi; Heroux, Mike; Janssen, Curtis; Langer, Steve; Laros, Jim

    2011-01-14

    A programming model is a set of software technologies that support the expression of algorithms and provide applications with an abstract representation of the capabilities of the underlying hardware architecture. The primary goals are productivity, portability and performance.

  7. Models Datasets

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    iteration by iteration. RevSim is an Excel 2010 based model. Much of the logic is VBA code (Visual Basic for Applications); the user does not need to know VBA to run the...

  8. ISDAC Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling Modeling of aerosol effects on Arctic stratiform clouds: Preliminary results from the ISDAC case study (poster 13J) Mikhail Ovchinnikov, Steve Ghan, Jiwen Fan, Xiaohong Liu (PNNL), Alexei Korolev, Peter Liu (Env. Canada) Shaocheng Xie (LLNL), Hugh Morrison (NCAR), ISDAC PI's, and members of the CMWG 2 Indirect Semi-Direct Aerosol Campaign Science questions: How do properties of the arctic aerosol during April differ from those measured during the MPACE in October? To what extent do the

  9. Autonomie Model

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Autonomie Model (Argonne National Laboratory) Objectives Perform simulations to assess the energy consumption and performance of advanced component and powertrain technologies in a vehicle system context. Key Attributes & Strengths Developed over the past 15 years, Autonomie has been validated using component and vehicle test data, providing confidence in the results. Thus, the tool is widely accepted by the industry and has been licensed to more than 150 organizations worldwide. The model

  10. Carbon cycling in western equatorial atlantic sediments: Insights from carbon isotopes

    SciTech Connect (OSTI)

    McNichol, A.P.; McCorkle, D.C.; Martin, W.R.; Berry, J.N.

    1995-12-01

    Sediments from a site on the Ceara Rise in the western equatorial Atlantic Ocean (5{degrees} 17N, 44{degrees}8W) were collected in March 1994 to study the carbon cycle of ocean sediments. Sediments were collected in 3270 m of water, above the calcite saturation horizon ({triangle}CO{sub 3}{sup 2} {approx} 20). Relatively large volumes (20-30 ml) of pore water were extracted from 1-2 cm interval sections of the surface 10 cm of the sediments using both whole core squeezing and centrifugation techniques. The whole core squeezer permits the in-situ or shipboard extraction of large volumes of pore water without sectioning sediment cores. We analyzed the pore water dissolved inorganic carbon ({Sigma}CO{sub 2}) to yield high resolution profiles of concentration, {gamma}{sup 13}C, and {triangle}{sup 14}C at this site. The bottom water values we measured are about 10 {per_thousand} lower than that measured at a nearby site during the GEOSECS Program in 1974. Pore water {gamma}{sup 13}C decreases regularly from a value of 0.75 {per_thousand} in the bottom water to -0.8 {per_thousand} at 11 cm and {triangle}{sup 14}C decreases regularly from -109 {per_thousand} in the bottom water to -180 at 10 cm. The stable isotope results indicate the addition of carbon to the pore water from both the dissolution of CaCO{sub 3} and the oxidation of organic matter. Pore water radiocarbon results indicate that at least one of these carbon sources is quite old. We will use results from isotopic analyses of the sediment organic matter and CaCO{sub 3} to constrain the sediment carbon budget and discuss the implications for oceanic carbon modelling,

  11. Modeling of casting microstructures and defects

    SciTech Connect (OSTI)

    Shapiro, A.B.; Summers, L.T.; Eckels, D.J.; Sahai, V.

    1997-09-26

    Casting is an ancient art that has been a trial-and-error process for more than 4000 years. To predict the size, shape, and quality of a cast product, casting manufacturers typically cast full-size prototypes. If one part of the process is done incorrectly, the entire process is repeated until an acceptable product is achieved. One way to reduce the time, cost, and waste associated with casting is to use computer modeling to predict not only the quality of a product on the macro- scale, such as distortion and part shape, but also on the micro-scale such as grain defects. Modeling of solidification is becoming increasingly feasible with the advent of parallel computers. There are essentially two approaches to solidification modeling.The first is that of macro-modeling where heat transfer codes model latent heat release during solidification as a constant and based solely on the local temperature. This approach is useful in predicting large scale distortion and final part shape. The second approach, micro-modeling, is more fundamental. The micro-models estimate the latent heat release during solidification using nucleation and grain growth kinetics. Micro-models give insight into cast grain morphology and show promise in the future to predict engineering properties such as tensile strength. The micro-model solidification kinetics can be evaluated using first principles or they can be evaluated using experiments. This work describes an implementation of a micro-model for uranium which uses experimental results to estimate nucleation and growth kinetics.

  12. Flash vacuum pyrolysis of lignin model compounds

    SciTech Connect (OSTI)

    Cooney, M.J.; Britt, P.F.; Buchanan, A.C. III

    1997-03-01

    Despite the extensive research into the pyrolysis of lignin, the underlying chemical reactions that lead to product formation are poorly understood. Detailed mechanistic studies on the pyrolysis of biomass and lignin under conditions relevant to current process conditions could provide insight into utilizing this renewable resource for the production of chemicals and fuel. Currently, flash or fast pyrolysis is the most promising process to maximize the yields of liquid products (up to 80 wt %) from biomass by rapidly heating the substrate to moderate temperatures, typically 500{degrees}C, for short residence times, typically less than two seconds. To provide mechanistic insight into the primary reaction pathways under process relevant conditions, we are investigating the flash vacuum pyrolysis (FVP) of lignin model compounds that contain a {beta}-ether. linkage and {alpha}- or {gamma}-alcohol, which are key structural elements in lignin. The dominant products from the FVP of PhCH{sub 2}CH{sub 2}OPh (PPE), PhC(OH)HCH{sub 2}OPh, and PhCH{sub 2}CH(CH{sub 2}OH)OPh at 500{degrees}C can be attributed to homolysis of the weakest bond in the molecule (C-O bond) or 1,2-elimination. Surprisingly, the hydroxy-substituent dramatically increases the decomposition of PPE. It is proposed that internal hydrogen bonding is accelerating the reaction.

  13. Sources and Mitigation of CO and UHC Emissions in Low-temperature Diesel Combustion Regimes: Insights Obtained via Homogeneous Reactor Modeling

    Broader source: Energy.gov [DOE]

    Presentation given at 2007 Diesel Engine-Efficiency & Emissions Research Conference (DEER 2007). 13-16 August, 2007, Detroit, Michigan. Sponsored by the U.S. Department of Energy's (DOE) Office of FreedomCAR and Vehicle Technologies (OFCVT).

  14. Insights into Stress Corrosion Cracking Mechanisms from High-Resolution Measurements of Crack-Tip Structures and Compositions

    SciTech Connect (OSTI)

    Bruemmer, Stephen M.; Thomas, Larry E.

    2004-11-25

    Recent results are presented demonstrating the application of cross-sectional analytical transmission electron microscopy (ATEM) to corrosion and cracking in high-temperature, light-water-reactor (LWR) environments. Structural, compositional and crystallographic characterizations of crack-tip oxide films and interfaces at near-atomic resolutions reveal evidence for unexpected local environments, corrosion reactions and local changes in the alloy metallurgy. Information obtained by high-resolution imaging and analysis indicates the corrosion processes that occur during crack advance, and provides insights into the mechanisms controlling environmental degradation. Examples of intergranular stress-corrosion cracking (IGSCC) in Ni- and Fe-base stainless alloys are reviewed to illustrate the value of this approach. Comparisons are made between crack characteristics found in components removed from long-term LWR service and those in materials tested under well-controlled laboratory conditions. Key insights into crack corrosion environments and advance mechanisms are established for Ni-base alloy 600 in steam-generator, secondary-water environments. Solution impurities such as Pb are often found in high concentrations at leading-edge reaction zones within porous, corrosion-product films. The presence of nanometer-wide, deeply attacked grain boundaries off the main SCC cracks (without evidence for plastic deformation) is believed to indicate a major role of active-path IG corrosion in the SCC process. Similar characteristics are identified for alloy 600 cracking in primary water. This suggests that Pb may only accelerate the IG corrosion process and not alter the basic degradation mechanism. Quite different IGSCC crack and crack-tip characteristics have been discovered for Fe-base stainless steels in LWR environments. More classic SCC crack and crack-tip structures have been seen in non-sensitized materials with wall oxide films extending to the tips. Cracked components after long-term service exposure show distinct differences in the crack-tip region microchemistry versus shorter-term laboratory SCC samples. Compositional changes in the metal ahead of many crack tips suggest that selective dissolution/oxidation occurs at the leading edge of degradation. Results for specific samples are used to demonstrate the ability of cross-sectional ATEM to reveal new details of crack-tip structures that cannot be detected by other methods.

  15. From systems biology to photosynthesis and whole-plant modeling: a conceptual model for integrating multi-scale networks

    SciTech Connect (OSTI)

    Weston, David; Hanson, Paul J; Norby, Richard J; Tuskan, Gerald A; Wullschleger, Stan D

    2012-01-01

    Network analysis is now a common statistical tool for molecular biologists. Network algorithms are readily used to model gene, protein and metabolic correlations providing insight into pathways driving biological phenomenon. One output from such an analysis is a candidate gene list that can be responsible, in part, for the biological process of interest. The question remains, however, as to whether molecular network analysis can be used to inform process models at higher levels of biological organization. In our previous work, transcriptional networks derived from three plant species were constructed, interrogated for orthology and then correlated to photosynthetic inhibition at elevated temperature. One unique aspect of that study was the link from co-expression networks to net photosynthesis. In this addendum, we propose a conceptual model where traditional network analysis can be linked to whole-plant models thereby informing predictions on key processes such as photosynthesis, nutrient uptake and assimilation, and C partitioning.

  16. Phenomenological Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Phenomenological Modeling - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs

  17. Criticality Model

    SciTech Connect (OSTI)

    A. Alsaed

    2004-09-14

    The ''Disposal Criticality Analysis Methodology Topical Report'' (YMP 2003) presents the methodology for evaluating potential criticality situations in the monitored geologic repository. As stated in the referenced Topical Report, the detailed methodology for performing the disposal criticality analyses will be documented in model reports. Many of the models developed in support of the Topical Report differ from the definition of models as given in the Office of Civilian Radioactive Waste Management procedure AP-SIII.10Q, ''Models'', in that they are procedural, rather than mathematical. These model reports document the detailed methodology necessary to implement the approach presented in the Disposal Criticality Analysis Methodology Topical Report and provide calculations utilizing the methodology. Thus, the governing procedure for this type of report is AP-3.12Q, ''Design Calculations and Analyses''. The ''Criticality Model'' is of this latter type, providing a process evaluating the criticality potential of in-package and external configurations. The purpose of this analysis is to layout the process for calculating the criticality potential for various in-package and external configurations and to calculate lower-bound tolerance limit (LBTL) values and determine range of applicability (ROA) parameters. The LBTL calculations and the ROA determinations are performed using selected benchmark experiments that are applicable to various waste forms and various in-package and external configurations. The waste forms considered in this calculation are pressurized water reactor (PWR), boiling water reactor (BWR), Fast Flux Test Facility (FFTF), Training Research Isotope General Atomic (TRIGA), Enrico Fermi, Shippingport pressurized water reactor, Shippingport light water breeder reactor (LWBR), N-Reactor, Melt and Dilute, and Fort Saint Vrain Reactor spent nuclear fuel (SNF). The scope of this analysis is to document the criticality computational method. The criticality computational method will be used for evaluating the criticality potential of configurations of fissionable materials (in-package and external to the waste package) within the repository at Yucca Mountain, Nevada for all waste packages/waste forms. The criticality computational method is also applicable to preclosure configurations. The criticality computational method is a component of the methodology presented in ''Disposal Criticality Analysis Methodology Topical Report'' (YMP 2003). How the criticality computational method fits in the overall disposal criticality analysis methodology is illustrated in Figure 1 (YMP 2003, Figure 3). This calculation will not provide direct input to the total system performance assessment for license application. It is to be used as necessary to determine the criticality potential of configuration classes as determined by the configuration probability analysis of the configuration generator model (BSC 2003a).

  18. Insights into archaeal evolution and symbiosis from the genomes of a Nanoarchaeon and its crenarchaeal host from Yellowstone National Park

    SciTech Connect (OSTI)

    Podar, Mircea; Graham, David E; Reysenbach, Anna-Louise; Koonin, Eugene; Wolf, Yuri; Makarova, Kira S.

    2013-01-01

    A hyperthemophilic member of the Nanoarchaeota from Obsidian Pool, a thermal feature in Yellowstone National Park was characterized using single cell isolation and sequencing, together with its putative host, a Sulfolobales archaeon. This first representative of a non-marine Nanoarchaeota (Nst1) resembles Nanoarchaeum equitans by lacking most biosynthetic capabilities, the two forming a deep-branching archaeal lineage. However, the Nst1 genome is over 20% larger, encodes a complete gluconeogenesis pathway and a full complement of archaeal flagellum proteins. Comparison of the two genomes suggests that the marine and terrestrial Nanoarchaeota lineages share a common ancestor that was already a symbiont of another archaeon. With a larger genome, a smaller repertoire of split protein encoding genes and no split non-contiguous tRNAs, Nst1 appears to have experienced less severe genome reduction than N. equitans. The inferred host of Nst1 is potentially autotrophic, with a streamlined genome and simplified central and energetic metabolism as compared to other Sulfolobales. The two distinct Nanoarchaeota-host genomic data sets offer insights into the evolution of archaeal symbiosis and parasitism and will further enable studies of the cellular and molecular mechanisms of these relationships.

  19. Nuclear Safety Design Principles & the Concept of Independence: Insights from Nuclear Weapon Safety for Other High-Consequence Applications.

    SciTech Connect (OSTI)

    Brewer, Jeffrey D.

    2014-05-01

    Insights developed within the U.S. nuclear weapon system safety community may benefit system safety design, assessment, and management activities in other high consequence domains. The approach of assured nuclear weapon safety has been developed that uses the Nuclear Safety Design Principles (NSDPs) of incompatibility, isolation, and inoperability to design safety features, organized into subsystems such that each subsystem contributes to safe system responses in independent and predictable ways given a wide range of environmental contexts. The central aim of the approach is to provide a robust technical basis for asserting that a system can meet quantitative safety requirements in the widest context of possible adverse or accident environments, while using the most concise arrangement of safety design features and the fewest number of specific adverse or accident environment assumptions. Rigor in understanding and applying the concept of independence is crucial for the success of the approach. This paper provides a basic description of the assured nuclear weapon safety approach, in a manner that illustrates potential application to other domains. There is also a strong emphasis on describing the process for developing a defensible technical basis for the independence assertions between integrated safety subsystems.

  20. Risk perception & strategic decision making :general insights, a framework, and specific application to electricity generation using nuclear energy.

    SciTech Connect (OSTI)

    Brewer, Jeffrey D.

    2005-11-01

    The objective of this report is to promote increased understanding of decision making processes and hopefully to enable improved decision making regarding high-consequence, highly sophisticated technological systems. This report brings together insights regarding risk perception and decision making across domains ranging from nuclear power technology safety, cognitive psychology, economics, science education, public policy, and neural science (to name a few). It forms them into a unique, coherent, concise framework, and list of strategies to aid in decision making. It is suggested that all decision makers, whether ordinary citizens, academics, or political leaders, ought to cultivate their abilities to separate the wheat from the chaff in these types of decision making instances. The wheat includes proper data sources and helpful human decision making heuristics; these should be sought. The chaff includes ''unhelpful biases'' that hinder proper interpretation of available data and lead people unwittingly toward inappropriate decision making ''strategies''; obviously, these should be avoided. It is further proposed that successfully accomplishing the wheat vs. chaff separation is very difficult, yet tenable. This report hopes to expose and facilitate navigation away from decision-making traps which often ensnare the unwary. Furthermore, it is emphasized that one's personal decision making biases can be examined, and tools can be provided allowing better means to generate, evaluate, and select among decision options. Many examples in this report are tailored to the energy domain (esp. nuclear power for electricity generation). The decision making framework and approach presented here are applicable to any high-consequence, highly sophisticated technological system.

  1. Insights into Hsp70 Chaperone Activity from a Crystal Structure of the Yeast Hsp110 Sse1

    SciTech Connect (OSTI)

    Liu,Q.; Hendrickson, W.

    2007-01-01

    Classic Hsp70 chaperones assist in diverse processes of protein folding and translocation, and Hsp110s had seemed by sequence to be distant relatives within an Hsp70 superfamily. The 2.4 Angstroms resolution structure of Sse1 with ATP shows that Hsp110s are indeed Hsp70 relatives, and it provides insight into allosteric coupling between sites for ATP and polypeptide-substrate binding in Hsp70s. Subdomain structures are similar in intact Sse1(ATP) and in the separate Hsp70 domains, but conformational dispositions are radically different. Interfaces between Sse1 domains are extensive, intimate, and conservative in sequence with Hsp70s. We propose that Sse1(ATP) may be an evolutionary vestige of the Hsp70(ATP) state, and an analysis of 64 mutant variants in Sse1 and three Hsp70 homologs supports this hypothesis. An atomic-level understanding of Hsp70 communication between ATP and substrate-binding domains follows. Requirements on Sse1 for yeast viability are in keeping with the distinct function of Hsp110s as nucleotide exchange factors.

  2. Multi-scale Detection of Organic and Inorganic Signatures Provides Insights into Gas Shale Properties and Evolution

    SciTech Connect (OSTI)

    Bernard, S.; Horsfield, B; Schultz, H; Schreiber, A; Wirth, R; Thi AnhVu, T; Perssen, F; Konitzer, S; Volk, H; et. al.

    2010-01-01

    Organic geochemical analyses, including solvent extraction or pyrolysis, followed by gas chromatography and mass spectrometry, are generally conducted on bulk gas shale samples to evaluate their source and reservoir properties. While organic petrology has been directed at unravelling the matrix composition and textures of these economically important unconventional resources, their spatial variability in chemistry and structure is still poorly documented at the sub-micrometre scale. Here, a combination of techniques including transmission electron microscopy and a synchrotron-based microscopy tool, scanning transmission X-ray microscopy, have been used to characterize at a multiple length scale an overmature organic-rich calcareous mudstone from northern Germany. We document multi-scale chemical and mineralogical heterogeneities within the sample, from the millimetre down to the nanometre-scale. From the detection of different types of bitumen and authigenic minerals associated with the organic matter, we show that the multi-scale approach used in this study may provide new insights into gaseous hydrocarbon generation/retention processes occurring within gas shales and may shed new light on their thermal history.

  3. Changes in Moisture Flux over the Tibetan Plateau during 1979-2011: Insights from a High Resolution Simulation

    SciTech Connect (OSTI)

    Gao, Yanhong; Leung, Lai-Yung R.; Zhang, Yongxin; Cuo, Lan

    2015-05-15

    Net precipitation (precipitation minus evapotranspiration, P-E) changes between 1979 and 2011 from a high resolution regional climate simulation and its reanalysis forcing are analyzed over the Tibet Plateau (TP) and compared to the global land data assimilation system (GLDAS) product. The high resolution simulation better resolves precipitation changes than its coarse resolution forcing, which contributes dominantly to the improved P-E change in the regional simulation compared to the global reanalysis. Hence, the former may provide better insights about the drivers of P-E changes. The mechanism behind the P-E changes is explored by decomposing the column integrated moisture flux convergence into thermodynamic, dynamic, and transient eddy components. High-resolution climate simulation improves the spatial pattern of P-E changes over the best available global reanalysis. High-resolution climate simulation also facilitates new and substantial findings regarding the role of thermodynamics and transient eddies in P-E changes reflected in observed changes in major river basins fed by runoff from the TP. The analysis revealed the contrasting convergence/divergence changes between the northwestern and southeastern TP and feedback through latent heat release as an important mechanism leading to the mean P-E changes in the TP.

  4. New X-ray insight into oxygen intercalation in epitaxial graphene grown on 4H-SiC(0001)

    SciTech Connect (OSTI)

    Kowalski, G. Tokarczyk, M.; D?browski, P.; Ciepielewski, P.; Mo?d?onek, M.; Strupi?ski, W.; Baranowski, J. M.

    2015-03-14

    Efficient control of intercalation of epitaxial graphene by specific elements is a way to change properties of the graphene. Results of several experimental techniques, such as X-ray photoelectron spectroscopy, micro-Raman mapping, reflectivity, attenuated total reflection, X-ray diffraction, and X-ray reflectometry, gave a new insight into the intercalation of oxygen in the epitaxial graphene grown on 4H-SiC(0001). These results confirmed that oxygen intercalation decouples the graphene buffer layer from the 4H-SiC surface and converts it into the graphene layer. However, in contrast to the hydrogen intercalation, oxygen does not intercalate between carbon planes (in the case of few layer graphene) and the interlayer spacing stays constant at the level of 3.353.32?. Moreover, X-ray reflectometry showed the presence of an oxide layer having the thickness of about 0.8? underneath the graphene layers. Apart from the formation of the nonuniform thin oxide layer, generation of defects in graphene caused by oxygen was also evidenced. Last but not least, water islands underneath defected graphene regions in both intercalated and non-intercalated samples were most probably revealed. These water islands are formed in the case of all the samples stored under ambient laboratory conditions. Water islands can be removed from underneath the few layer graphene stacks by relevant thermal treatment or by UV illumination.

  5. Insights into the structure–photoreactivity relationships in well-defined perovskite ferroelectric KNbO 3 nanowires

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Tingting; Lei, Wanying; Liu, Ping; Rodriguez, José A.; Yu, Jiaguo; Qi, Yang; Liu, Gang; Liu, Minghua

    2015-04-23

    Structure–function correlations are a central theme in heterogeneous (photo)catalysis. In this study, the geometric and electronic structure of perovskite ferroelectric KNbO3 nanowires with respective orthorhombic and monoclinic polymorphs have been systematically addressed. By virtue of aberration-corrected scanning transmission electron microscopy, we directly visualize surface photocatalytic active sites, measure local atomic displacements at an accuracy of several picometers, and quantify ferroelectric polarization combined with first-principles calculations. The photoreactivity of the as-prepared KNbO3 nanowires is assessed toward aqueous rhodamine B degradation under UV light. A synergy between the ferroelectric polarization and electronic structure in photoreactivity enhancement is uncovered, which accounts for themore » prominent reactivity order: orthorhombic > monoclinic. Additionally, by identifying new photocatalytic products, rhodamine B degradation pathways involving N-deethylation and conjugated structure cleavage are proposed. The findings not only provide new insights into the structure–photoreactivity relationships in perovskite ferroelectric photocatalysts, but also have broad implications in perovskite-based water splitting and photovoltaics, among others.« less

  6. Insights into the structure–photoreactivity relationships in well-defined perovskite ferroelectric KNbO 3 nanowires

    SciTech Connect (OSTI)

    Zhang, Tingting; Lei, Wanying; Liu, Ping; Rodriguez, José A.; Yu, Jiaguo; Qi, Yang; Liu, Gang; Liu, Minghua

    2015-04-23

    Structure–function correlations are a central theme in heterogeneous (photo)catalysis. In this study, the geometric and electronic structure of perovskite ferroelectric KNbO3 nanowires with respective orthorhombic and monoclinic polymorphs have been systematically addressed. By virtue of aberration-corrected scanning transmission electron microscopy, we directly visualize surface photocatalytic active sites, measure local atomic displacements at an accuracy of several picometers, and quantify ferroelectric polarization combined with first-principles calculations. The photoreactivity of the as-prepared KNbO3 nanowires is assessed toward aqueous rhodamine B degradation under UV light. A synergy between the ferroelectric polarization and electronic structure in photoreactivity enhancement is uncovered, which accounts for the prominent reactivity order: orthorhombic > monoclinic. Additionally, by identifying new photocatalytic products, rhodamine B degradation pathways involving N-deethylation and conjugated structure cleavage are proposed. The findings not only provide new insights into the structure–photoreactivity relationships in perovskite ferroelectric photocatalysts, but also have broad implications in perovskite-based water splitting and photovoltaics, among others.

  7. Analysis of the Phlebiopsis gigantea Genome, Transcriptome and Secretome Provides Insight into Its Pioneer Colonization Strategies of Wood

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hori, Chiaki; Ishida, Takuya; Igarashi, Kiyohiko; Samejima, Masahiro; Suzuki, Hitoshi; Master, Emma; Ferreira, Patricia; Ruiz-Dueñas, Francisco J.; Held, Benjamin; Canessa, Paulo; et al

    2014-12-04

    Collectively classified as white-rot fungi, certain basidiomycetes efficiently degrade the major structural polymers of wood cell walls. A small subset of these Agaricomycetes, exemplified by Phlebiopsis gigantea, is capable of colonizing freshly exposed conifer sapwood despite its high content of extractives, which retards the establishment of other fungal species. The mechanism(s) by which P. gigantea tolerates and metabolizes resinous compounds have not been explored. Here, we report the annotated P. gigantea genome and compare profiles of its transcriptome and secretome when cultured on freshcut versus solvent-extracted loblolly pine wood. The P. gigantea genome contains a conventional repertoire of hydrolase genesmore » involved in cellulose/hemicellulose degradation, whose patterns of expression were relatively unperturbed by the absence of extractives. The expression of genes typically ascribed to lignin degradation was also largely unaffected. In contrast, genes likely involved in the transformation and detoxification of wood extractives were highly induced in its presence. Their products included an ABC transporter, lipases, cytochrome P450s, glutathione S-transferase and aldehyde dehydrogenase. Other regulated genes of unknown function and several constitutively expressed genes are also likely involved in P. gigantea’s extractives metabolism. These results contribute to our fundamental understanding of pioneer colonization of conifer wood and provide insight into the diverse chemistries employed by fungi in carbon cycling processes.« less

  8. Insights into Regulated Ligand Binding Sites from the Structure of ZO-1 Src Homology 3-Guanylate Kinase Module

    SciTech Connect (OSTI)

    Lye, Ming F.; Fanning, Alan S.; Su, Ying; Anderson, James M.; Lavie, Arnon (UNC); (UIC)

    2010-11-09

    Tight junctions are dynamic components of epithelial and endothelial cells that regulate the paracellular transport of ions, solutes, and immune cells. The assembly and permeability of these junctions is dependent on the zonula occludens (ZO) proteins, members of the membrane-associated guanylate kinase homolog (MAGUK) protein family, which are characterized by a core Src homology 3 (SH3)-GUK module that coordinates multiple protein-protein interactions. The structure of the ZO-1 SH3-GUK domain confirms that the interdependent folding of the SH3 and GUK domains is a conserved feature of MAGUKs, but differences in the orientation of the GUK domains in three different MAGUKs reveal interdomain flexibility of the core unit. Using pull-down assays, we show that an effector loop, the U6 region in ZO-1, forms a novel intramolecular interaction with the core module. This interaction is divalent cation-dependent and overlaps with the binding site for the regulatory molecule calmodulin on the GUK domain. These findings provide insight into the previously observed ability of the U6 region to regulate TJ assembly in vivo and the structural basis for the complex protein interactions of the MAGUK family.

  9. Competency Models

    Broader source: Energy.gov [DOE]

    An industry-validated competency model is an excellent tool for identifying the skills needed to succeed in a particular job, developing curricula to teach them, and benchmarking their attainment. Particularly valuable in dynamic industries like solar energy, a competency framework is critical to any training program attempting to advance lower-skilled workers into navigable career pathways, or transition higher skilled workers into new industry sectors.

  10. Electron collisions in the trapped gyro-Landau fluid transport model

    SciTech Connect (OSTI)

    Staebler, G. M.; Kinsey, J. E.

    2010-12-15

    Accurately modeling electron collisions in the trapped gyro-Landau fluid (TGLF) equations has been a major challenge. Insights gained from numerically solving the gyrokinetic equation have lead to a significant improvement of the low order TGLF model. The theoretical motivation and verification of this model with the velocity-space gyrokinetic code GYRO[J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] will be presented. The improvement in the fidelity of TGLF to GYRO is shown to also lead to better prediction of experimental temperature profiles by TGLF for a dedicated collision frequency scan.

  11. Design Evaluation of Wind Turbine Spline Couplings Using an Analytical Model: Preprint

    SciTech Connect (OSTI)

    Guo, Y.; Keller, J.; Wallen, R.; Errichello, R.; Halse, C.; Lambert, S.

    2015-02-01

    Articulated splines are commonly used in the planetary stage of wind turbine gearboxes for transmitting the driving torque and improving load sharing. Direct measurement of spline loads and performance is extremely challenging because of limited accessibility. This paper presents an analytical model for the analysis of articulated spline coupling designs. For a given torque and shaft misalignment, this analytical model quickly yields insights into relationships between the spline design parameters and resulting loads; bending, contact, and shear stresses; and safety factors considering various heat treatment methods. Comparisons of this analytical model against previously published computational approaches are also presented.

  12. Characterization of U(VI) Sorption-Desorption Processes and Model Upscaling

    SciTech Connect (OSTI)

    Zachara, John M.

    2003-06-01

    The objectives of the overall collaborative EMSP effort (with which this project is associated) are to characterize sorption and desorption processes of U(VI) on pristine and contaminated Hanford sediments over a range of sediment facies and materials properties. The research is intended to provide new insights on the mechanisms of U(VI) retardation at Hanford, and to develop approaches by which laboratory-characterized geochemical models can be upscaled for defensible predictions of uranium transport in field.

  13. Drilling Gives Insight

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    B, was conducted Feb. 2, 2011. Pollux ... 2013 PAGE 3 It was Dec. 12, 2012, or 121212 - a date that was as unique as was the first... chips and drinks for 5 to 225 employees. ...

  14. Insight From Efficiency Maine

    Broader source: Energy.gov [DOE]

    Presents an in-depth look at Efficiency Maine's transition to weatherization financing, its PowerSaver program, and much more.

  15. Model development for household waste prevention behaviour

    SciTech Connect (OSTI)

    Bortoleto, Ana Paula; Kurisu, Kiyo H.; Hanaki, Keisuke

    2012-12-15

    Highlights: Black-Right-Pointing-Pointer We model waste prevention behaviour using structure equation modelling. Black-Right-Pointing-Pointer We merge attitude-behaviour theories with wider models from environmental psychology. Black-Right-Pointing-Pointer Personal norms and perceived behaviour control are the main behaviour predictors. Black-Right-Pointing-Pointer Environmental concern, moral obligation and inconvenience are the main influence on the behaviour. Black-Right-Pointing-Pointer Waste prevention and recycling are different dimensions of waste management behaviour. - Abstract: Understanding waste prevention behaviour (WPB) could enable local governments and decision makers to design more-effective policies for reducing the amount of waste that is generated. By merging well-known attitude-behaviour theories with elements from wider models from environmental psychology, an extensive cognitive framework that provides new and valuable insights is developed for understanding the involvement of individuals in waste prevention. The results confirm the usefulness of the theory of planned behaviour and of Schwartz's altruistic behaviour model as bases for modelling participation in waste prevention. A more elaborate integrated model of prevention was shown to be necessary for the complete analysis of attitudinal aspects associated with waste prevention. A postal survey of 158 respondents provided empirical support for eight of 12 hypotheses. The proposed structural equation indicates that personal norms and perceived behaviour control are the main predictors and that, unlike the case of recycling, subjective norms have a weak influence on WPB. It also suggests that, since social norms have not presented a direct influence, WPB is likely to be influenced by a concern for the environment and the community as well by perceptions of moral obligation and inconvenience. Results also proved that recycling and waste prevention represent different dimensions of waste management behaviour requiring particular approaches to increase individuals' engagement in future policies.

  16. Insights into the role of components of the tumor microenvironment in oral carcinoma call for new therapeutic approaches

    SciTech Connect (OSTI)

    Salo, Tuula; Vered, Marilena; Bello, Ibrahim O.; Nyberg, Pia; Bitu, Carolina Cavalcante; Zlotogorski Hurvitz, Ayelet; Dayan, Dan

    2014-07-15

    The research on oral cancer has focused mainly on the cancer cells, their genetic changes and consequent phenotypic modifications. However, it is increasingly clear that the tumor microenvironment (TME) has been shown to be in a dynamic state of inter-relations with the cancer cells. The TME contains a variety of components including the non-cancerous cells (i.e., immune cells, resident fibroblasts and angiogenic vascular cells) and the ECM milieu [including fibers (mainly collagen and fibronectin) and soluble factors (i.e., enzymes, growth factors, cytokines and chemokines)]. Thus, it is currently assumed that TME is considered a part of the cancerous tissue and the functionality of its key components constitutes the setting on which the hallmarks of the cancer cells can evolve. Therefore, in terms of controlling a malignancy, one should control the growth, invasion and spread of the cancer cells through modifications in the TME components. This mini review focuses on the TME as a diagnostic approach and reports the recent insights into the role of different TME key components [such as carcinoma-associated fibroblasts (CAFs) and inflammation (CAI) cells, angiogenesis, stromal matrix molecules and proteases] in the molecular biology of oral carcinoma. Furthermore, the impact of TME components on clinical outcomes and the concomitant need for development of new therapeutic approaches will be discussed. - Highlights: Tumor depth and budding, hypoxia and TME cells associate with worse prognosis. Pro-tumoral CAFs and CAI cells aid proliferation, invasion and spread hypoxia. Some ECM-bound factors exert pro-angiogenic or pro-tumor activities. Tumor spread is greatly dependent on ECM proteolysis, mediated by TME cells. Direct targeting of TME components for treatment is still experimental.

  17. CIMS: A FRAMEWORK FOR INFRASTRUCTURE INTERDEPENDENCY MODELING AND ANALYSIS

    SciTech Connect (OSTI)

    Donald D. Dudenhoeffer; May R. Permann; Milos Manic

    2006-12-01

    Today’s society relies greatly upon an array of complex national and international infrastructure networks such as transportation, utilities, telecommunication, and even financial networks. While modeling and simulation tools have provided insight into the behavior of individual infrastructure networks, a far less understood area is that of the interrelationships among multiple infrastructure networks including the potential cascading effects that may result due to these interdependencies. This paper first describes infrastructure interdependencies as well as presenting a formalization of interdependency types. Next the paper describes a modeling and simulation framework called CIMS© and the work that is being conducted at the Idaho National Laboratory (INL) to model and simulate infrastructure interdependencies and the complex behaviors that can result.

  18. Biomass Scenario Model Scenario Library: Definitions, Construction, and Description

    SciTech Connect (OSTI)

    Inman, D.; Vimmerstedt, L.; Bush, B.; Peterson, S.

    2014-04-01

    Understanding the development of the biofuels industry in the United States is important to policymakers and industry. The Biomass Scenario Model (BSM) is a system dynamics model of the biomass-to-biofuels system that can be used to explore policy effects on biofuels development. Because of the complexity of the model, as well as the wide range of possible future conditions that affect biofuels industry development, we have not developed a single reference case but instead developed a set of specific scenarios that provide various contexts for our analyses. The purpose of this report is to describe the scenarios that comprise the BSM scenario library. At present, we have the following policy-focused scenarios in our library: minimal policies, ethanol-focused policies, equal access to policies, output-focused policies, technological diversity focused, and the point-of-production- focused. This report describes each scenario, its policy settings, and general insights gained through use of the scenarios in analytic studies.

  19. Modeling veterans healthcare administration disclosure processes : CY 2012 summary.

    SciTech Connect (OSTI)

    Beyeler, Walter Eugene; DeMenno, Mercy B.; Finley, Patrick D.

    2013-09-01

    As with other large healthcare organizations, medical adverse events at the Department of Veterans Affairs (VA) facilities can expose patients to unforeseen negative risks. VHA leadership recognizes that properly handled disclosure of adverse events can minimize potential harm to patients and negative consequences for the effective functioning of the organization. The work documented here seeks to help improve the disclosure process by situating it within the broader theoretical framework of issues management, and to identify opportunities for process improvement through modeling disclosure and reactions to disclosure. The computational model will allow a variety of disclosure actions to be tested across a range of incident scenarios. Our conceptual model will be refined in collaboration with domain experts, especially by continuing to draw on insights from VA Study of the Communication of Adverse Large-Scale Events (SCALE) project researchers.

  20. Policy modeling for industrial energy use

    SciTech Connect (OSTI)

    Worrell, Ernst; Park, Hi-Chun; Lee, Sang-Gon; Jung, Yonghun; Kato, Hiroyuki; Ramesohl, Stephan; Boyd, Gale; Eichhammer, Wolfgang; Nyboer, John; Jaccard, Mark; Nordqvist, Joakim; Boyd, Christopher; Klee, Howard; Anglani, Norma; Biermans, Gijs

    2003-03-01

    The international workshop on Policy Modeling for Industrial Energy Use was jointly organized by EETA (Professional Network for Engineering Economic Technology Analysis) and INEDIS (International Network for Energy Demand Analysis in the Industrial Sector). The workshop has helped to layout the needs and challenges to include policy more explicitly in energy-efficiency modeling. The current state-of-the-art models have a proven track record in forecasting future trends under conditions similar to those faced in the recent past. However, the future of energy policy in a climate-restrained world is likely to demand different and additional services to be provided by energy modelers. In this workshop some of the international models used to make energy consumption forecasts have been discussed as well as innovations to enable the modeling of policy scenarios. This was followed by the discussion of future challenges, new insights in the data needed to determine the inputs into energy model s, and methods to incorporate decision making and policy in the models. Based on the discussion the workshop participants came to the following conclusions and recommendations: Current energy models are already complex, and it is already difficult to collect the model inputs. Hence, new approaches should be transparent and not lead to extremely complex models that try to ''do everything''. The model structure will be determined by the questions that need to be answered. A good understanding of the decision making framework of policy makers and clear communication on the needs are essential to make any future energy modeling effort successful. There is a need to better understand the effects of policy on future energy use, emissions and the economy. To allow the inclusion of policy instruments in models, evaluation of programs and instruments is essential, and need to be included in the policy instrument design. Increased efforts are needed to better understand the effects of innovative (no n-monetary) policy instruments through evaluation and to develop approaches to model both conventional and innovative policies. The explicit modeling of barriers and decision making in the models seems a promising way to enable modeling of conventional and innovative policies. A modular modeling approach is essential to not only provide transparency, but also to use the available resources most effectively and efficiently. Many large models have been developed in the past, but have been abandoned after only brief periods of use. A development path based on modular building blocks needs the establishment of a flexible but uniform modeling framework. The leadership of international agencies and organizations is essential in the establishment of such a framework. A preference is given for ''softlinks'' between different modules and models, to increase transparency and reduce complexity. There is a strong need to improve the efficiency of data collection and interpretation efforts to produce reliable model inputs. The workshop participants support the need for the establishment of an (in-)formal exchanges of information, as well as modeling approaches. The development of an informal network of research institutes and universities to help build a common dataset and exchange ideas on specific areas is proposed. Starting with an exchange of students would be a relative low-cost way to start such collaboration. It would be essential to focus on specific topics. It is also essential to maintain means of regular exchange of ideas between researchers in the different focus points.

  1. Genomic insights into the evolution of hybrid isoprenoid biosynthetic gene clusters in the MAR4 marine streptomycete clade

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gallagher, Kelley A.; Jensen, Paul R.

    2015-11-17

    Background: Considerable advances have been made in our understanding of the molecular genetics of secondary metabolite biosynthesis. Coupled with increased access to genome sequence data, new insight can be gained into the diversity and distributions of secondary metabolite biosynthetic gene clusters and the evolutionary processes that generate them. Here we examine the distribution of gene clusters predicted to encode the biosynthesis of a structurally diverse class of molecules called hybrid isoprenoids (HIs) in the genus Streptomyces. These compounds are derived from a mixed biosynthetic origin that is characterized by the incorporation of a terpene moiety onto a variety of chemicalmore » scaffolds and include many potent antibiotic and cytotoxic agents. Results: One hundred and twenty Streptomyces genomes were searched for HI biosynthetic gene clusters using ABBA prenyltransferases (PTases) as queries. These enzymes are responsible for a key step in HI biosynthesis. The strains included 12 that belong to the ‘MAR4’ clade, a largely marine-derived lineage linked to the production of diverse HI secondary metabolites. We found ABBA PTase homologs in all of the MAR4 genomes, which averaged five copies per strain, compared with 21 % of the non-MAR4 genomes, which averaged one copy per strain. Phylogenetic analyses suggest that MAR4 PTase diversity has arisen by a combination of horizontal gene transfer and gene duplication. Furthermore, there is evidence that HI gene cluster diversity is generated by the horizontal exchange of orthologous PTases among clusters. Many putative HI gene clusters have not been linked to their secondary metabolic products, suggesting that MAR4 strains will yield additional new compounds in this structure class. Finally, we confirm that the mevalonate pathway is not always present in genomes that contain HI gene clusters and thus is not a reliable query for identifying strains with the potential to produce HI secondary metabolites. In conclusion: We found that marine-derived MAR4 streptomycetes possess a relatively high genetic potential for HI biosynthesis. The combination of horizontal gene transfer, duplication, and rearrangement indicate that complex evolutionary processes account for the high level of HI gene cluster diversity in these bacteria, the products of which may provide a yet to be defined adaptation to the marine environment.« less

  2. COER Hydrodynamic Modeling Competition: Modeling the Dynamic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... decades to model land-based and offshore wind turbines, although it is capable of modeling a ... 2015 34th International Conference on Ocean, Offshore and Arctic Engineering ...

  3. COER Hydrodynamic Modeling Competition: Modeling the Dynamic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ... Accordingly, although FAST was developed for wind-turbine modeling applications, it has the capability to model arbitrary-geometry floating bodies, such as the COER competition ...

  4. Modeling & Analysis

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    General overview of the T3R2 device. Permalink Gallery Wave-Energy/-Device Modeling: Developing A 1:17 Scaled Model Capabilities, Computational Modeling & Simulation, Energy, Modeling, Modeling, Modeling & Analysis, Modeling & Analysis, News, News & Events, Renewable Energy, Research & Capabilities, Systems Analysis, Water Power Wave-Energy/-Device Modeling: Developing A 1:17 Scaled Model Many theoretical studies show that additional energy can be captured through control of

  5. Characterization of U(VI) Sorption-Desorption Processes and Model Upscaling

    SciTech Connect (OSTI)

    Zachara, John M.; Brown, Gordon, E.; Lichtner, Peter C.; Ball, William

    2004-06-14

    The objectives of the overall collaborative EMSP effort (with which this project is associated) are to characterize sorption and desorption processes of U(VI) on pristine and contaminated Hanford sediments over a range of sediment facies and materials properties and to relate such characterization both to fundamental molecular-scale understanding and fieldscale models of geochemistry and mass transfer. The research is intended to provide new insights on the mechanisms of U(VI) retardation at Hanford, and to allow the development of approaches by which laboratory-developed geochemical models can be upscaled for defensible field-scale predictions of uranium transport in the environment.

  6. Rationality Validation of a Layered Decision Model for Network Defense

    SciTech Connect (OSTI)

    Wei, Huaqiang; Alves-Foss, James; Zhang, Du; Frincke, Deb

    2007-08-31

    We propose a cost-effective network defense strategy built on three key: three decision layers: security policies, defense strategies, and real-time defense tactics for countering immediate threats. A layered decision model (LDM) can be used to capture this decision process. The LDM helps decision-makers gain insight into the hierarchical relationships among inter-connected entities and decision types, and supports the selection of cost-effective defense mechanisms to safeguard computer networks. To be effective as a business tool, it is first necessary to validate the rationality of model before applying it to real-world business cases. This paper describes our efforts in validating the LDM rationality through simulation.

  7. Challenges in Modeling the Degradation of Ceramic Waste Forms

    SciTech Connect (OSTI)

    Devanathan, Ramaswami; Gao, Fei; Sun, Xin

    2011-09-01

    We identify the state of the art, gaps in current understanding, and key research needs in the area of modeling the long-term degradation of ceramic waste forms for nuclear waste disposition. The directed purpose of this report is to define a roadmap for Waste IPSC needs to extend capabilities of waste degradation to ceramic waste forms, which overlaps with the needs of the subconsinuum scale of FMM interests. The key knowledge gaps are in the areas of (i) methodology for developing reliable interatomic potentials to model the complex atomic-level interactions in waste forms; (ii) characterization of water interactions at ceramic surfaces and interfaces; and (iii) extension of atomic-level insights to the long time and distance scales relevant to the problem of actinide and fission product immobilization.

  8. I&C Modeling in SPAR Models

    SciTech Connect (OSTI)

    John A. Schroeder

    2012-06-01

    The Standardized Plant Analysis Risk (SPAR) models for the U.S. commercial nuclear power plants currently have very limited instrumentation and control (I&C) modeling [1]. Most of the I&C components in the operating plant SPAR models are related to the reactor protection system. This was identified as a finding during the industry peer review of SPAR models. While the Emergency Safeguard Features (ESF) actuation and control system was incorporated into the Peach Bottom Unit 2 SPAR model in a recent effort [2], various approaches to expend resources for detailed I&C modeling in other SPAR models are investigated.

  9. R&D for computational cognitive and social models : foundations for model evaluation through verification and validation (final LDRD report).

    SciTech Connect (OSTI)

    Slepoy, Alexander; Mitchell, Scott A.; Backus, George A.; McNamara, Laura A.; Trucano, Timothy Guy

    2008-09-01

    Sandia National Laboratories is investing in projects that aim to develop computational modeling and simulation applications that explore human cognitive and social phenomena. While some of these modeling and simulation projects are explicitly research oriented, others are intended to support or provide insight for people involved in high consequence decision-making. This raises the issue of how to evaluate computational modeling and simulation applications in both research and applied settings where human behavior is the focus of the model: when is a simulation 'good enough' for the goals its designers want to achieve? In this report, we discuss two years' worth of review and assessment of the ASC program's approach to computational model verification and validation, uncertainty quantification, and decision making. We present a framework that extends the principles of the ASC approach into the area of computational social and cognitive modeling and simulation. In doing so, we argue that the potential for evaluation is a function of how the modeling and simulation software will be used in a particular setting. In making this argument, we move from strict, engineering and physics oriented approaches to V&V to a broader project of model evaluation, which asserts that the systematic, rigorous, and transparent accumulation of evidence about a model's performance under conditions of uncertainty is a reasonable and necessary goal for model evaluation, regardless of discipline. How to achieve the accumulation of evidence in areas outside physics and engineering is a significant research challenge, but one that requires addressing as modeling and simulation tools move out of research laboratories and into the hands of decision makers. This report provides an assessment of our thinking on ASC Verification and Validation, and argues for further extending V&V research in the physical and engineering sciences toward a broader program of model evaluation in situations of high consequence decision-making.

  10. Modeling natural gas reservoirs - a simple model

    SciTech Connect (OSTI)

    Collier, R.S.

    1981-10-01

    A mathematical model is developed and tested for the production of natural gas with water encroachment and gas entrapment. The model is built on the material and volumetric balance relations, the Schilthuis water drive model, and a gas entrapment mechanism which assumes that the rate of gas entrapment is proportional to the volumetric rate of water influx. This model represents an alternative to the large grid models because of its low computer, maintenance, and manpower costs. 13 refs.

  11. Preliminary Phase Field Computational Model Development

    SciTech Connect (OSTI)

    Li, Yulan; Hu, Shenyang Y.; Xu, Ke; Suter, Jonathan D.; McCloy, John S.; Johnson, Bradley R.; Ramuhalli, Pradeep

    2014-12-15

    This interim report presents progress towards the development of meso-scale models of magnetic behavior that incorporate microstructural information. Modeling magnetic signatures in irradiated materials with complex microstructures (such as structural steels) is a significant challenge. The complexity is addressed incrementally, using the monocrystalline Fe (i.e., ferrite) film as model systems to develop and validate initial models, followed by polycrystalline Fe films, and by more complicated and representative alloys. In addition, the modeling incrementally addresses inclusion of other major phases (e.g., martensite, austenite), minor magnetic phases (e.g., carbides, FeCr precipitates), and minor nonmagnetic phases (e.g., Cu precipitates, voids). The focus of the magnetic modeling is on phase-field models. The models are based on the numerical solution to the Landau-Lifshitz-Gilbert equation. From the computational standpoint, phase-field modeling allows the simulation of large enough systems that relevant defect structures and their effects on functional properties like magnetism can be simulated. To date, two phase-field models have been generated in support of this work. First, a bulk iron model with periodic boundary conditions was generated as a proof-of-concept to investigate major loop effects of single versus polycrystalline bulk iron and effects of single non-magnetic defects. More recently, to support the experimental program herein using iron thin films, a new model was generated that uses finite boundary conditions representing surfaces and edges. This model has provided key insights into the domain structures observed in magnetic force microscopy (MFM) measurements. Simulation results for single crystal thin-film iron indicate the feasibility of the model for determining magnetic domain wall thickness and mobility in an externally applied field. Because the phase-field model dimensions are limited relative to the size of most specimens used in experiments, special experimental methods were devised to create similar boundary conditions in the iron films. Preliminary MFM studies conducted on single and polycrystalline iron films with small sub-areas created with focused ion beam have correlated quite well qualitatively with phase-field simulations. However, phase-field model dimensions are still small relative to experiments thus far. We are in the process of increasing the size of the models and decreasing specimen size so both have identical dimensions. Ongoing research is focused on validation of the phase-field model. Validation is being accomplished through comparison with experimentally obtained MFM images (in progress), and planned measurements of major hysteresis loops and first order reversal curves. Extrapolation of simulation sizes to represent a more stochastic bulk-like system will require sampling of various simulations (i.e., with single non-magnetic defect, single magnetic defect, single grain boundary, single dislocation, etc.) with distributions of input parameters. These outputs can then be compared to laboratory magnetic measurements and ultimately to simulate magnetic Barkhausen noise signals.

  12. travel-demand-modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Demand Modeler, Cambridge Systematics, Tallahassee, FL Abstract ... Travel demand ... Ahmed Mohideen Travel Demand Modeler Cambridge Systematics, Tallahassee, FL Transportation ...

  13. Quantifying uncertainty in stable isotope mixing models

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Davis, Paul; Syme, James; Heikoop, Jeffrey; Fessenden-Rahn, Julianna; Perkins, George; Newman, Brent; Chrystal, Abbey E.; Hagerty, Shannon B.

    2015-05-19

    Mixing models are powerful tools for identifying biogeochemical sources and determining mixing fractions in a sample. However, identification of actual source contributors is often not simple, and source compositions typically vary or even overlap, significantly increasing model uncertainty in calculated mixing fractions. This study compares three probabilistic methods, SIAR [Parnell et al., 2010] a pure Monte Carlo technique (PMC), and Stable Isotope Reference Source (SIRS) mixing model, a new technique that estimates mixing in systems with more than three sources and/or uncertain source compositions. In this paper, we use nitrate stable isotope examples (δ15N and δ18O) but all methods testedmore » are applicable to other tracers. In Phase I of a three-phase blind test, we compared methods for a set of six-source nitrate problems. PMC was unable to find solutions for two of the target water samples. The Bayesian method, SIAR, experienced anchoring problems, and SIRS calculated mixing fractions that most closely approximated the known mixing fractions. For that reason, SIRS was the only approach used in the next phase of testing. In Phase II, the problem was broadened where any subset of the six sources could be a possible solution to the mixing problem. Results showed a high rate of Type I errors where solutions included sources that were not contributing to the sample. In Phase III some sources were eliminated based on assumed site knowledge and assumed nitrate concentrations, substantially reduced mixing fraction uncertainties and lowered the Type I error rate. These results demonstrate that valuable insights into stable isotope mixing problems result from probabilistic mixing model approaches like SIRS. The results also emphasize the importance of identifying a minimal set of potential sources and quantifying uncertainties in source isotopic composition as well as demonstrating the value of additional information in reducing the uncertainty in calculated mixing fractions.« less

  14. Quantifying uncertainty in stable isotope mixing models

    SciTech Connect (OSTI)

    Davis, Paul; Syme, James; Heikoop, Jeffrey; Fessenden-Rahn, Julianna; Perkins, George; Newman, Brent; Chrystal, Abbey E.; Hagerty, Shannon B.

    2015-05-19

    Mixing models are powerful tools for identifying biogeochemical sources and determining mixing fractions in a sample. However, identification of actual source contributors is often not simple, and source compositions typically vary or even overlap, significantly increasing model uncertainty in calculated mixing fractions. This study compares three probabilistic methods, SIAR [Parnell et al., 2010] a pure Monte Carlo technique (PMC), and Stable Isotope Reference Source (SIRS) mixing model, a new technique that estimates mixing in systems with more than three sources and/or uncertain source compositions. In this paper, we use nitrate stable isotope examples (?15N and ?18O) but all methods tested are applicable to other tracers. In Phase I of a three-phase blind test, we compared methods for a set of six-source nitrate problems. PMC was unable to find solutions for two of the target water samples. The Bayesian method, SIAR, experienced anchoring problems, and SIRS calculated mixing fractions that most closely approximated the known mixing fractions. For that reason, SIRS was the only approach used in the next phase of testing. In Phase II, the problem was broadened where any subset of the six sources could be a possible solution to the mixing problem. Results showed a high rate of Type I errors where solutions included sources that were not contributing to the sample. In Phase III some sources were eliminated based on assumed site knowledge and assumed nitrate concentrations, substantially reduced mixing fraction uncertainties and lowered the Type I error rate. These results demonstrate that valuable insights into stable isotope mixing problems result from probabilistic mixing model approaches like SIRS. The results also emphasize the importance of identifying a minimal set of potential sources and quantifying uncertainties in source isotopic composition as well as demonstrating the value of additional information in reducing the uncertainty in calculated mixing fractions.

  15. Improving the Usability of Integrated Assessment for Adaptation Practice: Insights from the U.S. Southeast Energy Sector

    SciTech Connect (OSTI)

    de Bremond, Ariane; Preston, Benjamin; Rice, Jennie S.

    2014-10-01

    Energy systems comprise a key sector of the U.S. economy, and one that has been identified as potentially vulnerable to the effects of climate variability and change. However, understanding of adaptation processes in energy companies and private entities more broadly is limited. It is unclear, for example, the extent to which energy companies are well-served by existing knowledge and tools emerging from the impacts, adaptation and vulnerability (IAV) and integrated assessment modeling (IAM) communities and/or what experiments, analyses, and model results have practical utility for informing adaptation in the energy sector. As part of a regional IAM development project, we investigated available evidence of adaptation processes in the energy sector, with a particular emphasis on the U.S. Southeast and Gulf Coast region. A mixed methods approach of literature review and semi-structured interviews with key informants from energy utilities was used to compare existing knowledge from the IAV community with that of regional stakeholders. That comparison revealed that much of the IAV literature on the energy sector is climate-centric and therefore disconnected from the more integrated decision-making processes and institutional perspectives of energy utilities. Increasing the relevance of research and assessment for the energy sector will necessitate a greater investment in integrated assessment and modeling efforts that respond to practical decision-making needs as well as greater collaboration between energy utilities and researchers in the design, execution, and communication of those efforts.

  16. Modeling Power Systems as Complex Adaptive Systems

    SciTech Connect (OSTI)

    Chassin, David P.; Malard, Joel M.; Posse, Christian; Gangopadhyaya, Asim; Lu, Ning; Katipamula, Srinivas; Mallow, J V.

    2004-12-30

    Physical analogs have shown considerable promise for understanding the behavior of complex adaptive systems, including macroeconomics, biological systems, social networks, and electric power markets. Many of today's most challenging technical and policy questions can be reduced to a distributed economic control problem. Indeed, economically based control of large-scale systems is founded on the conjecture that the price-based regulation (e.g., auctions, markets) results in an optimal allocation of resources and emergent optimal system control. This report explores the state-of-the-art physical analogs for understanding the behavior of some econophysical systems and deriving stable and robust control strategies for using them. We review and discuss applications of some analytic methods based on a thermodynamic metaphor, according to which the interplay between system entropy and conservation laws gives rise to intuitive and governing global properties of complex systems that cannot be otherwise understood. We apply these methods to the question of how power markets can be expected to behave under a variety of conditions.

  17. Luminescence of Ce 3+ -Doped MB2Si2O8 (M = Sr, Ba): A Deeper Insight into the Effects of Electronic Structure and Stokes Shift

    SciTech Connect (OSTI)

    Peng, Qi; Liu, Chunmeng; Hou, Dejian; Zhou, Weijie; Ma, Chong-Geng; Liu, Guokui; Brik, Mikhail G.; Tao, Ye; Liang, Hongbin

    2015-12-18

    A series of Sr 1 -2x CexNaxB2Si2O8 and Ba 1-2x CexKxB2Si2O8 (x = 0.005, 0.01, 0.02, 0.04, 0.06, 0.08) samples were synthesized by a high-temperature solid-state reaction. The low temperature excitation, emission, and fluorescence decay spectra together demonstrated that all spectral bands arise from the Ce 3+ ions located at only one kind of lattice site. The first-principles calculations of the structural and electronic properties of pure and Ce 3+2Si2O8 (M = Sr, Ba) were performed, and the obtained results were used for understanding the structural changes after doping and identification of the observed position of the host absorption bands. The measured 4f-5d excitation and emission spectra of Ce3+ ions doped in MB2Si2O8 were analyzed and simulated in the framework of the crystal-field (CF) theory. The electron-phonon coupling effect generally ignored in most studies published so far was also taken into account by applying the configurational coordinate model. The validity of such a combined insight into the 5d CF energy level positions and the Stokes shift has been confirmed by analyzing the dependence of the Ce 3+

  18. Insight from simulations of single-well injection-withdrawal tracer tests on simple and complex fractures

    SciTech Connect (OSTI)

    Tsang, C.-F.; Doughty, C.

    2009-08-06

    The single-well injection withdrawal (SWIW) test, a tracer test utilizing only one well, is proposed as a useful contribution to site characterization of fractured rock, as well as providing parameters relevant to tracer diffusion and sorption. The usual conceptual model of flow and solute transport through fractured rock with low matrix permeability involves solute advection and dispersion through a fracture network coupled with diffusion and sorption into the surrounding rock matrix. Unlike two-well tracer tests, results of SWIW tests are ideally independent of advective heterogeneity, channeling and flow dimension, and, instead, focus on diffusive and sorptive characteristics of tracer (solute) transport. Thus, they can be used specifically to study such characteristics and evaluate the diffusive parameters associated with tracer transport through fractured media. We conduct simulations of SWIW tests on simple and complex fracture models, the latter being defined as having two subfractures with altered rock blocks in between and gouge material in their apertures. Using parameters from the Aspo site in Sweden, we calculate and study SWIW tracer breakthrough curves (BTCs) from a test involving four days of injection and then withdrawal. By examining the peak concentration C{sub pk} of the SWIW BTCs for a variety of parameters, we confirm that C{sub pk} is largely insensitive to the fracture advective flow properties, in particular to permeability heterogeneity over the fracture plane or to subdividing the flow into two subfractures in the third dimension orthogonal to the fracture plane. The peak arrival time t{sub pk} is not a function of fracture or rock properties, but is controlled by the time schedule of the SWIW test. The study shows that the SWIW test is useful for the study of tracer diffusion-sorption processes, including the effect of the so-called flow-wetted surface (FWS) of the fracture. Calculations with schematic models with different FWS values are conducted and the possibility of direct in situ measurement of FWS with SWIW tests is demonstrated.

  19. Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation"

    SciTech Connect (OSTI)

    Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L; Bullock, R. Morris

    2011-05-12

    In the title paper, Vetere et al. reported a computational investigation of the mechanism of H{sub 2} oxidation/proton reduction using a model of nickel-based electrocatalysts that incorporates pendant amines in cyclic phosphorus ligands. These catalysts are attracting considerable attention owing to their high turnover rates and relatively low overpotentials. These authors interpreted the results of their calculations as evidence for a symmetric bond cleavage of H{sub 2} leading directly to two protonated amines in concert with a two-electron reduction of the Ni(II) site to form a Ni(0) diproton state. Proton reduction would involve a reverse symmetric bond formation. We report here an analysis that refutes the interpretation by these authors. We give, for the same model system, the structure of a heterolytic cleavage transition state consistent with the presence of the Ni(II) center acting as a Lewis acid and the pendant amines acting as Lewis bases. We present the associated intrinsic reaction coordinate (IRC) pathway connecting the dihydrogen (?{sup 2}-H{sub 2}) adduct and a hydrideproton state. We report also the transition state and associated IRC for the proton rearrangement from a hydrideproton state to a diproton state. Finally, we complete the characterization of the transition state reported by Vetere et al. through a determination of the corresponding IRC. In summary, H{sub 2} oxidation/proton reduction with this class of catalysts involves a heterolytic bond breaking/formation.

  20. Hydrogen Delivery Analysis Models

    Broader source: Energy.gov [DOE]

    DOE H2A Delivery Models: Components Model (delivery system component costs and performance) and Scenario Model (for urban and rural/interstate markets and demand levels, market penetration)

  1. Sandia Modeling Tool Webinar

    Broader source: Energy.gov [DOE]

    Webinar attendees will learn what collaborative, stakeholder-driven modeling is, how the models developed have been and could be used, and how specifically this process and resulting models might...

  2. Understanding H isotope adsorption and absorption of Al-alloys using modeling and experiments (LDRD: #165724)

    SciTech Connect (OSTI)

    Ward, Donald K.; Zhou, Xiaowang; Karnesky, Richard A.; Kolasinski, Robert; Foster, Michael E.; Thurmer, Konrad; Chao, Paul; Epperly, Ethan Nicholas; Zimmerman, Jonathan A.; Wong, Bryan M.; Sills, Ryan B.

    2015-09-01

    Current austenitic stainless steel storage reservoirs for hydrogen isotopes (e.g. deuterium and tritium) have performance and operational life-limiting interactions (e.g. embrittlement) with H-isotopes. Aluminum alloys (e.g.AA2219), alternatively, have very low H-isotope solubilities, suggesting high resistance towards aging vulnerabilities. This report summarizes the work performed during the life of the Lab Directed Research and Development in the Nuclear Weapons investment area (165724), and provides invaluable modeling and experimental insights into the interactions of H isotopes with surfaces and bulk AlCu-alloys. The modeling work establishes and builds a multi-scale framework which includes: a density functional theory informed bond-order potential for classical molecular dynamics (MD), and subsequent use of MD simulations to inform defect level dislocation dynamics models. Furthermore, low energy ion scattering and thermal desorption spectroscopy experiments are performed to validate these models and add greater physical understanding to them.

  3. Principles of the radiative ablation modeling

    SciTech Connect (OSTI)

    Saillard, Yves; Arnault, Philippe; Silvert, Virginie

    2010-12-15

    Indirectly driven inertial confinement fusion (ICF) rests on the setting up of a radiation temperature within a laser cavity and on the optimization of the capsule implosion ablated by this radiation. In both circumstances, the ablation of an optically thick medium is at work. The nonlinear radiation conduction equations that describe this phenomenon admit different kinds of solutions called generically Marshak waves. In this paper, a completely analytic model is proposed to describe the ablation in the subsonic regime relevant to ICF experiments. This model approximates the flow by a deflagrationlike structure where Hugoniot relations are used in the stationary part from the ablation front up to the isothermal sonic Chapman-Jouguet point and where the unstationary expansion from the sonic point up to the external boundary is assumed quasi-isothermal. It uses power law matter properties. It can also accommodate arbitrary boundary conditions provided the ablation wave stays very subsonic and the surface temperature does not vary too quickly. These requirements are often met in realistic situations. Interestingly, the ablated mass rate, the ablation pressure, and the absorbed radiative energy depend on the time history of the surface temperature, not only on the instantaneous temperature values. The results compare very well with self-similar solutions and with numerical simulations obtained by hydrodynamic code. This analytic model gives insight into the physical processes involved in the ablation and is helpful for optimization and sensitivity studies in many situations of interest: radiation temperature within a laser cavity, acceleration of finite size medium, and ICF capsule implosion, for instance.

  4. Modeling & Analysis

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Model Helps Researchers Plan for Wake Steering Experiment at SWiFT Facilities, Modeling, Modeling, Modeling & Analysis, Modeling & Analysis, Renewable Energy, Research & Capabilities, Wind Energy, Wind News Virtual LIDAR Model Helps Researchers Plan for Wake Steering Experiment at SWiFT A team of researchers at Sandia National Laboratories (SNL) and the National Renewable Energy Laboratory (NREL) are planning a critical experiment at Sandia's Scaled Wind Farm Technology (SWiFT)

  5. Macro System Model (MSM)

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Macro System Model (MSM) (National Renewable Energy Laboratory) Objectives Perform rapid cross-cutting analysis that utilizes and links other models. Ensure all aspects of hydrogen pathway and cost analysis is included such as hydrogen purity, leakage, etc. Key Attributes & Strengths Easily and rapidly links modeling experts with DOE's other models that are included in the MSM. Platform, Requirements & Availability MSM is a static, cross-cutting model which links models from various

  6. Modeling of geothermal systems

    SciTech Connect (OSTI)

    Bodvarsson, G.S.; Pruess, K.; Lippmann, M.J.

    1985-03-01

    During the last decade the use of numerical modeling for geothermal resource evaluation has grown significantly, and new modeling approaches have been developed. In this paper we present a summary of the present status in numerical modeling of geothermal systems, emphasizing recent developments. Different modeling approaches are described and their applicability discussed. The various modeling tasks, including natural-state, exploitation, injection, multi-component and subsidence modeling, are illustrated with geothermal field examples. 99 refs., 14 figs.

  7. Insight into the photoelectron angular dependent energy distribution of negative-electron-affinity InP photocathodes

    SciTech Connect (OSTI)

    Chen, Zhanghui; Jiang, Xiangwei; Dong, Shan; Li, Jingbo Li, Shushen; Wang, Linwang

    2014-01-13

    Energy distribution and angular distribution of the photoelectrons from InP photocathodes are investigated using a precise Monte Carlo model. It is found that ?-valley electrons contribute to the first peak of the energy distribution curve, but the second peak is contributed by both ?-valley and L-valley electrons rather than only L-valley electrons. L valley electrons are shown to have a smaller angular spread than ?-valley electrons, which is attributed to the much higher potential energy of L-valley minimum. The further simulation indicates that the performance of InP photocathodes can be improved by increasing the hole concentration or decreasing the temperature, but the activation layer thickness variation only has very slight influence on either energy or angular distribution.

  8. Structural insights into substrate specificity of Feruloyl-CoA 6’-Hydroxylase from Arabidopsis thaliana

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sun, Xinxiao; Zhou, Dayong; Kandavelu, Palani; Zhang, Hua; Yuan, Qipeng; Wang, Bi -Cheng; Rose, John; Yan, Yajun

    2015-05-20

    Coumarins belong to an important class of plant secondary metabolites. Feruloyl-CoA 6’-hydroxylase (F6’H), a 2-oxoglutarate dependent dioxygenase (2OGD), catalyzes a pivotal step in the biosynthesis of a simple coumarin scopoletin. In this study, we determined the 3-dimensional structure of the F6’H1 apo enzyme by X-ray crystallography. It is the first reported structure of a 2OGD enzyme involved in coumarin biosynthesis and closely resembles the structure of Arabidopsis thaliana anthocyanidin synthase. To better understand the mechanism of enzyme catalysis and substrate specificity, we also generated a homology model of a related ortho-hydroxylase (C2’H) from sweet potato. By comparing these two structures,more » we targeted two amino acid residues and verified their roles in substrate binding and specificity by site-directed mutagenesis.« less

  9. CAMPUS ENERGY MODEL

    Energy Science and Technology Software Center (OSTI)

    003655IBMPC00 Campus Energy Model for Control and Performance Validation https://github.com/NREL/CampusEnergyModeling/releases/tag/v0.2.1

  10. PV Reliability & Performance Model

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reliability & Performance Model - Sandia Energy Energy Search Icon Sandia Home Locations ... Twitter Google + Vimeo GovDelivery SlideShare PV Reliability & Performance Model Home...

  11. Single-Column Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of the Atmospheric Radiation Measurement (ARM) Program. The model contains a full set of modern GCM parameterizations of subgrid physical processes. To force the model, the...

  12. Fuel Model | NISAC

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Fuels Model This model informs analyses of the availability of transportation fuel in the event the fuel supply chain is disrupted. The portion of the fuel supply system...

  13. Multiscale Subsurface Biogeochemical Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Biogeochemical Modeling Multiscale Subsurface Biogeochemical Modeling ScheibeSmaller.jpg Simulation of flow inside an experimental packed bed, performed on Franklin Key...

  14. PV modules modelling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Energy PVsyst Summary Losses in a PV system simulation may be: - Determined by specific models (shadings) - Interpretations of models (PV module behaviour) - User's parameter...

  15. Modeling and Analysis

    Broader source: Energy.gov [DOE]

    DOE modeling and analysis activities focus on reducing uncertainties and improving transparency in photovoltaics (PV) and concentrating solar power (CSP) performance modeling. The overall goal of...

  16. Systems level insights into alternate methane cycling modes in a freshwater lake via community transcriptomics, metabolomics and nano-SIMS analysis

    SciTech Connect (OSTI)

    Lidstrom, Mary E.; Chistoserdova, Ludmila; Kalyuzhnaya, Marina G.; Orphan, Victoria J.; Beck, David A.

    2014-08-07

    The research conducted as part of this project contributes significantly to the understanding of the microbes and their activities involved in methane metabolism in freshwater lake sediments and in the environment in a more global sense. Significant new insights have been gained into the identity of the species that are most active in methane oxidation. New concepts have been developed based on the new data on how these organisms metabolize methane, impacting not only environmental microbiology but also biotechnology, including biotechnology of next generation biofuels. Novel approaches have been developed for studying functional microbial communities, via holistic approaches, such as metagenomics, metatrancriptomics and metabolite analysis. As a result, a novel outlook has been obtained at how such communities operate in nature. Understanding methane-oxidizing communities in lakes and other environments is of significant benefit to the public, in terms of methane emission mitigation and in terms of potential biotechnological applications.

  17. The GC-Rich Mitochondrial and Plastid Genomes of the Green Alga Coccomyxa Give Insight into the Evolution of Organelle DNA Nucleotide Landscape

    SciTech Connect (OSTI)

    Smith, David Roy; Burki, Fabien; Yamada, Takashi; Grimwood, Jane; Grigoriev, Igor V.; Van Etten, James L.; Keeling, Patrick J.

    2011-05-13

    Most of the available mitochondrial and plastid genome sequences are biased towards adenine and thymine (AT) over guanine and cytosine (GC). Examples of GC-rich organelle DNAs are limited to a small but eclectic list of species, including certain green algae. Here, to gain insight in the evolution of organelle nucleotide landscape, we present the GC-rich mitochondrial and plastid DNAs from the trebouxiophyte green alga Coccomyxa sp. C-169. We compare these sequences with other GC-rich organelle DNAs and argue that the forces biasing them towards G and C are nonadaptive and linked to the metabolic and/or life history features of this species. The Coccomyxa organelle genomes are also used for phylogenetic analyses, which highlight the complexities in trying to resolve the interrelationships among the core chlorophyte green algae, but ultimately favour a sister relationship between the Ulvophyceae and Chlorophyceae, with the Trebouxiophyceae branching at the base of the chlorophyte crown.

  18. comparative transcriptomics between Synechococcus PCC 7942 and Synechocystis PCC 6803 provide insights into mechanisms of adaptation to stress.

    SciTech Connect (OSTI)

    Billis, Konstantinos; Mavrommatis, Konstantinos; Billini, Maria; Tripp, Harry J.; Kyrpides, Nikos

    2014-03-21

    Background: Synechococcus sp. PCC 7942 and Synechocystis sp. PCC 6803 are model cyanobacteria from which the metabolism and adaptive responses of other cyanobacteria are inferred. Here we report the gene expression response of these two strains to a variety of nutrient and environmental stresses of varying duration, using transcriptomics. Our data comprise both stranded and 5? enriched libraries in order to elucidate many aspects of the transcriptome. Results: Both organisms were exposed to stress conditions due to nutrient deficiency (inorganic carbon) or change of environmental conditions (salinity, temperature, pH, light) sampled at 1 and 24 hours after the application of stress. The transcriptome profile of each strain revealed similarities and differences in gene expression for photosynthetic and respiratory electron transport chains and carbon fixation. Transcriptome profiles also helped us improve the structural annotation of the genome and identify possible missed genes (including anti-sense) and determine transcriptional units (operons). Finally, we predicted association of proteins of unknown function biochemical pathways by associating them to well-characterized ones based on their transcript levels correlation. Conclusions: Overall, this study results an informative annotation of those species and the comparative analysis of the response of the two organisms revealed similarities but also significant changes in the way they respond to external stress and the duration of the response

  19. Comment on 'New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation'

    SciTech Connect (OSTI)

    Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L.; Bullock, R. Morris

    2011-05-12

    In the title paper, Vetere et al. reported a computational investigation of the mechanism of oxidation of H2 / proton reduction using a model nickel complex for nickel-based electrocatalysts with cyclic phosphorous ligands incorporating pendant amines. These catalysts are attracting considerable attention owing to their high turn-over rates and relatively low overpotentials. These authors interpreted the results of their calculations as evidence for a symmetric bond breaking (forming) of H2 directly to (from) two protonated amines in concert with a 2-electron reduction of the Ni(II) site to form a Ni(0) di-proton state. We show here that this interpretation is erroneous as we report the structure of an heterolytic cleavage transition state consistent with the presence of the Ni(II) center acting as a Lewis acid and of the pendant amines acting as Lewis bases. We determined the associated intrinsic reaction coordinate (IRC) pathway connecting the di-hydrogen (?2-H2) adduct and a hydride-proton state. We also characterize differently the nature of the transition state reported by these authors. H2 oxidation / proton reduction with this class of catalysts is a heterolytic process.

  20. Direct Experimental Evaluation of the Grain Boundaries Gas Content in PWR fuels: New Insight and Perspective of the ADAGIO Technique

    SciTech Connect (OSTI)

    Pontillon, Y.; Noirot, J.; Caillot, L.

    2007-07-01

    Over the last decades, many analytical experiments (in-pile and out-of-pile) have underlined the active role of the inter-granular gases on the global fuel transient behavior under accidental conditions such as RIA and/or LOCA. In parallel, the improvement of fission gas release modeling in nuclear fuel performance codes needs direct experimental determination/validation regarding the local gas distribution inside the fuel sample. In this context, an experimental program, called 'ADAGIO' (French acronym for Discriminating Analysis of Accumulation of Inter-granular and Occluded Gas), has been initiated through a joint action of CEA, EDF and AREVA NP in order to develop a new device/technique for quantitative and direct measurement of local fission gas distribution within an irradiated fuel pellet. ADAGIO technique is based on the fact that fission gas inventory (intra and inter-granular parts) can be distinguished by controlled fuel oxidation, since grain boundaries oxidize faster than the bulk. The purpose of the current paper is to present both the methodology and the associated results of the ADAGIO program performed at CEA. It has been divided into two main parts: (i) feasibility (UO{sub 2} and MOX fuels), (ii) application on high burn up UO{sub 2} fuel. (authors)

  1. Model catalysis by size-selected cluster deposition

    SciTech Connect (OSTI)

    Anderson, Scott

    2015-11-20

    This report summarizes the accomplishments during the last four years of the subject grant. Results are presented for experiments in which size-selected model catalysts were studied under surface science and aqueous electrochemical conditions. Strong effects of cluster size were found, and by correlating the size effects with size-dependent physical properties of the samples measured by surface science methods, it was possible to deduce mechanistic insights, such as the factors that control the rate-limiting step in the reactions. Results are presented for CO oxidation, CO binding energetics and geometries, and electronic effects under surface science conditions, and for the electrochemical oxygen reduction reaction, ethanol oxidation reaction, and for oxidation of carbon by water.

  2. modeling-sediment-html

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling of Sediment Transport and Porous Medium Response Under Current ad Waves

  3. Biomass Scenario Model

    SciTech Connect (OSTI)

    2015-09-01

    The Biomass Scenario Model (BSM) is a unique, carefully validated, state-of-the-art dynamic model of the domestic biofuels supply chain which explicitly focuses on policy issues, their feasibility, and potential side effects. It integrates resource availability, physical/technological/economic constraints, behavior, and policy. The model uses a system dynamics simulation (not optimization) to model dynamic interactions across the supply chain.

  4. Dynamic cable analysis models

    SciTech Connect (OSTI)

    Palo, P.A.; Meggitt, D.J.; Nordell, W.J.

    1983-05-01

    This paper presents a summary of the development and validation of undersea cable dynamics computer models by the Naval Civil Engineering Laboratory (NCEL) under the sponsorship of the Naval Facilities Engineering Command. These models allow for the analysis of both small displacement (strumming) and large displacement (static and dynamic) deformations of arbitrarily configured cable structures. All of the large displacement models described in this paper are available to the public. This paper does not emphasize the theoretical development of the models (this information is available in other references) but emphasizes the various features of the models, the comparisons between model output and experimental data, and applications for which the models have been used.

  5. Flash Vacuum Pyrolysis of Lignin Model Compounds: Reaction Pathways of Aromatic Methoxy Groups

    SciTech Connect (OSTI)

    Britt, P.F.; Buchanan, A.C., III; Martineau, D.R.

    1999-03-21

    Currently, there is interest in utilizing lignin, a major constituent of biomass, as a renewable source of chemicals and fuels. High yields of liquid products can be obtained from the flash or fast pyrolysis of biomass, but the reaction pathways that lead to product formation are not understood. To provide insight into the primary reaction pathways under process relevant conditions, we are investigating the flash vacuum pyrolysis (FVP) of lignin model compounds at 500 C. This presentation will focus on the FVP of {beta}-ether linkages containing aromatic methoxy groups and the reaction pathways of methoxy-substituted phenoxy radicals.

  6. Multi-physics Modeling for Improving Li-Ion Battery Safety; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    Pesaran, A.; Kim, G.; Santhanagopalan, S.; Yang, C.

    2015-04-21

    Battery performance, cost, and safety must be further improved for larger market share of HEVs/PEVs and penetration into the grid. Significant investment is being made to develop new materials, fine tune existing ones, improve cell and pack designs, and enhance manufacturing processes to increase performance, reduce cost, and make batteries safer. Modeling, simulation, and design tools can play an important role by providing insight on how to address issues, reducing the number of build-test-break prototypes, and accelerating the development cycle of generating products.

  7. Hydrologic Modeling Capabilities

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Understanding complex hydrologic systems requires the ability to develop, utilize, and interpret both numerical and analytical models. The Defense Waste Management Programs has both experience and technical knowledge to use and develop Earth systems models. Hydrological Modeling Models are simplified representations of reality, which we accept do not capture every detail of reality. Mathematical and numerical models can be used to rigorously test geologic and hydrologic assumptions, determine

  8. Microsoft Word - Modeling Summary

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Estimated Onsite worker and offsite public dose Modeling has been done to estimate onsite worker and offsite public dose that may have resulted from the February 14, 2014, event. The results of the modeling indicate that all potential doses were well below the applicable regulatory limits (see results below). The modeling results are consistent with actual worker bioassay results. For modeling data see: (http://www.wipp.energy.gov/Special/Modeling Results.pdf) Estimated Dose Applicable

  9. Computational Modeling | Bioenergy | NREL

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Computational Modeling NREL uses computational modeling to increase the efficiency of biomass conversion by rational design using multiscale modeling, applying theoretical approaches, and testing scientific hypotheses. model of enzymes wrapping on cellulose; colorful circular structures entwined through blue strands Cellulosomes are complexes of protein scaffolds and enzymes that are highly effective in decomposing biomass. This is a snapshot of a coarse-grain model of complex cellulosome

  10. Insights into the Molecular Activation Mechanism of the RhoA-specific Guanine Nucleotide Exchange Factor, PDZRhoGEF

    SciTech Connect (OSTI)

    Bielnicki, Jakub A.; Shkumatov, Alexander V.; Derewenda, Urszula; Somlyo, Avril V.; Svergun, Dmitri I.; Derewenda, Zygmunt S.

    2012-10-09

    PDZRhoGEF (PRG) belongs to a small family of RhoA-specific nucleotide exchange factors that mediates signaling through select G-protein-coupled receptors via G{alpha}{sub 12/13} and activates RhoA by catalyzing the exchange of GDP to GTP. PRG is a multidomain protein composed of PDZ, regulators of G-protein signaling-like (RGSL), Dbl-homology (DH), and pleckstrin-homology (PH) domains. It is autoinhibited in cytosol and is believed to undergo a conformational rearrangement and translocation to the membrane for full activation, although the molecular details of the regulation mechanism are not clear. It has been shown recently that the main autoregulatory elements of PDZRhoGEF, the autoinhibitory 'activation box' and the 'GEF switch,' which is required for full activation, are located directly upstream of the catalytic DH domain and its RhoA binding surface, emphasizing the functional role of the RGSL-DH linker. Here, using a combination of biophysical and biochemical methods, we show that the mechanism of PRG regulation is yet more complex and may involve an additional autoinhibitory element in the form of a molten globule region within the linker between RGSL and DH domains. We propose a novel, two-tier model of autoinhibition where the activation box and the molten globule region act synergistically to impair the ability of RhoA to bind to the catalytic DH-PH tandem. The molten globule region and the activation box become less ordered in the PRG-RhoA complex and dissociate from the RhoA-binding site, which may constitute a critical step leading to PRG activation.

  11. Molecular and Electronic Structure of Cyclic Trinuclear Gold(I) Carbeniate Complexes: Insights for Structure/Luminescence/Conductivity Relationships

    SciTech Connect (OSTI)

    McDougaldJr, Roy N; Chilukuri, Bhaskar; Jia, Huiping; Perez, Michael R; Rabaa, Hassan; Wang, Xiaoping; Nesterov, Vladimir; Cundari, Thomas R.; Gnade, Bruce E; Omary, Mohammad A

    2014-01-01

    An experimental and computational study of correlations between solid-state structure and optical/electronic properties of cyclotrimeric gold(I) carbeniates, [Au-3(RN=COR')(3)] (R, R' = H, Me, Bu-n, or (c)Pe), is reported. Synthesis and structural and photophysical characterization of novel complexes [Au-3(MeN=(COBu)-Bu-n)(3)], [Au-3((BuN)-Bu-n=COMe)(3)], [Au-3((BuN)-Bu-n=(COBu)-Bu-n)(3)], and [Au-3((c)PeN=COMe)(3)] are presented. Changes in R and R' lead to distinctive variations in solid-state stacking, luminescence spectra, and conductive properties. Solid-state emission and excitation spectra for each complex display a remarkable dependence on the solid-state packing of the cyclotrimers. The electronic structure of [Au-3(RN=COR')(3)] was investigated via molecular and solid-state simulations. Calculations on [Au-3(HN=COH)(3)] models indicate that the infinitely extended chain of eclipsed structures with equidistant Au-Au intertrimer aurophilic bonding can have lower band gaps, smaller Stokes shifts, and reduced reorganization energies (lambda). The action of one cyclotrimer as a molecular nanowire is demonstrated via fabrication of an organic field effect transistor and shown to produce a p-type field effect. Hole transport for the same cyclotrimer-doped within a poly(9-vinylcarbazole) host-produced a colossal increase in current density from similar to 1 to similar to 1000 mA/cm(2). Computations and experiments thus delineate the complex relationships between solid-state morphologies, electronic structures, and optoelectronic properties of gold(I) carbeniates.

  12. Instruction-level performance modeling and characterization of multimedia applications

    SciTech Connect (OSTI)

    Luo, Y.; Cameron, K.W.

    1999-06-01

    One of the challenges for characterizing and modeling realistic multimedia applications is the lack of access to source codes. On-chip performance counters effectively resolve this problem by monitoring run-time behaviors at the instruction-level. This paper presents a novel technique of characterizing and modeling workloads at the instruction level for realistic multimedia applications using hardware performance counters. A variety of instruction counts are collected from some multimedia applications, such as RealPlayer, GSM Vocoder, MPEG encoder/decoder, and speech synthesizer. These instruction counts can be used to form a set of abstract characteristic parameters directly related to a processor`s architectural features. Based on microprocessor architectural constraints and these calculated abstract parameters, the architectural performance bottleneck for a specific application can be estimated. Meanwhile, the bottleneck estimation can provide suggestions about viable architectural/functional improvement for certain workloads. The biggest advantage of this new characterization technique is a better understanding of processor utilization efficiency and architectural bottleneck for each application. This technique also provides predictive insight of future architectural enhancements and their affect on current codes. In this paper the authors also attempt to model architectural effect on processor utilization without memory influence. They derive formulas for calculating CPI{sub 0}, CPI without memory effect, and they quantify utilization of architectural parameters. These equations are architecturally diagnostic and predictive in nature. Results provide promise in code characterization, and empirical/analytical modeling.

  13. A semi-analytic model of magnetized liner inertial fusion

    SciTech Connect (OSTI)

    McBride, Ryan D.; Slutz, Stephen A.

    2015-05-15

    Presented is a semi-analytic model of magnetized liner inertial fusion (MagLIF). This model accounts for several key aspects of MagLIF, including: (1) preheat of the fuel (optionally via laser absorption); (2) pulsed-power-driven liner implosion; (3) liner compressibility with an analytic equation of state, artificial viscosity, internal magnetic pressure, and ohmic heating; (4) adiabatic compression and heating of the fuel; (5) radiative losses and fuel opacity; (6) magnetic flux compression with Nernst thermoelectric losses; (7) magnetized electron and ion thermal conduction losses; (8) end losses; (9) enhanced losses due to prescribed dopant concentrations and contaminant mix; (10) deuterium-deuterium and deuterium-tritium primary fusion reactions for arbitrary deuterium to tritium fuel ratios; and (11) magnetized α-particle fuel heating. We show that this simplified model, with its transparent and accessible physics, can be used to reproduce the general 1D behavior presented throughout the original MagLIF paper [S. A. Slutz et al., Phys. Plasmas 17, 056303 (2010)]. We also discuss some important physics insights gained as a result of developing this model, such as the dependence of radiative loss rates on the radial fraction of the fuel that is preheated.

  14. Climate Models from the Joint Global Change Research Institute

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Staff at the Joint Institute develop and use models to simulate the economic and physical impacts of global change policy options. The GCAM, for example, gives analysts insight into how regional and national economies might respond to climate change mitigation policies including carbon taxes, carbon trading, and accelerated deployment of energy technology. Three available models are Phoenix, GCAM, and EPIC. Phoenix is a global, dynamic recursive, computable general equilibrium model that is solved in five-year time steps from 2005 through 2100 and divides the world into twenty-four regions. Each region includes twenty-six industrial sectors. Particular attention is paid to energy production in Phoenix. There are nine electricity-generating technologies (coal, natural gas, oil, biomass, nuclear, hydro, wind, solar, and geothermal) and four additional energy commodities: crude oil, refined oil products, coal, and natural gas. Phoenix is designed to answer economic questions related to international climate and energy policy and international trade. Phoenix replaces the Second Generation Model (SGM) that was formerly used for general equilibrium analysis at JGCRI. GCAM is the Global Change Assessment Model, a partial equilibrium model of the world with 14 regions. GCAM operates in 5 year time steps from 1990 to 2095 and is designed to examine long-term changes in the coupled energy, agriculture/land-use, and climate system. GCAM includes a 151-region agriculture land-use module and a reduced form carbon cycle and climate module in addition to its incorporation of demographics, resources, energy production and consumption. The model has been used extensively in a number of assessment and modeling activities such as the Energy Modeling Forum (EMF), the U.S. Climate Change Technology Program, and the U.S. Climate Change Science Program and IPCC assessment reports. GCAM is now freely available as a community model. The Environmental Policy Integrated Climate (EPIC) Model is a process-based agricultural systems model composed of simulation components for weather, hydrology, nutrient cycling, pesticide fate, tillage, crop growth, soil erosion, crop and soil management and economics. Staff at PNNL have been involved in the development of this model by integrating new sub-models for soil carbon dynamics and nitrogen cycling.

  15. Characterization of U(VI) Sorption-Desorption Processes and Model Upscaling: Annual Report for Johns Hopkins University (Contract No. DE-FG07-02ER63498)

    SciTech Connect (OSTI)

    Ball, William P.

    2003-06-12

    The objectives of the overall collaborative EMSP effort (with which this project is associated) are to characterize sorption and desorption processes of U(VI) on pristine and contaminated Hanford sediments over a range of sediment facies and materials properties. The research is intended to provide new insights on the mechanisms of U(VI) retardation at Hanford, and to develop approaches by which laboratory-characterized geochemical models can be upscaled for defensible predictions of uranium transport in field.

  16. Review of the synergies between computational modeling and experimental characterization of materials across length scales

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dingreville, Rémi; Karnesky, Richard A.; Puel, Guillaume; Schmitt, Jean -Hubert

    2015-11-16

    With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanicsmore » community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.« less

  17. Review of the synergies between computational modeling and experimental characterization of materials across length scales

    SciTech Connect (OSTI)

    Dingreville, Rémi; Karnesky, Richard A.; Puel, Guillaume; Schmitt, Jean -Hubert

    2015-11-16

    With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many applications in the development, characterization and design of complex material systems. This manuscript provides a broad and comprehensive overview of recent trends in which predictive modeling capabilities are developed in conjunction with experiments and advanced characterization to gain a greater insight into structure–property relationships and study various physical phenomena and mechanisms. The focus of this review is on the intersections of multiscale materials experiments and modeling relevant to the materials mechanics community. After a general discussion on the perspective from various communities, the article focuses on the latest experimental and theoretical opportunities. Emphasis is given to the role of experiments in multiscale models, including insights into how computations can be used as discovery tools for materials engineering, rather than to “simply” support experimental work. This is illustrated by examples from several application areas on structural materials. In conclusion this manuscript ends with a discussion on some problems and open scientific questions that are being explored in order to advance this relatively new field of research.

  18. The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations

    SciTech Connect (OSTI)

    Vener, M. V.; Odinokov, A. V.; Wehmeyer, C.; Sebastiani, D.

    2015-06-07

    Salt bridges and ionic interactions play an important role in protein stability, protein-protein interactions, and protein folding. Here, we provide the classical MD simulations of the structure and IR signatures of the arginine (Arg)glutamate (Glu) salt bridge. The Arg-Glu model is based on the infinite polyalanine antiparallel two-stranded ?-sheet structure. The 1 ?s NPT simulations show that it preferably exists as a salt bridge (a contact ion pair). Bidentate (the end-on and side-on structures) and monodentate (the backside structure) configurations are localized [Donald et al., Proteins 79, 898915 (2011)]. These structures are stabilized by the short {sup +}NH?O{sup ?} bonds. Their relative stability depends on a force field used in the MD simulations. The side-on structure is the most stable in terms of the OPLS-AA force field. If AMBER ff99SB-ILDN is used, the backside structure is the most stable. Compared with experimental data, simulations using the OPLS all-atom (OPLS-AA) force field describe the stability of the salt bridge structures quite realistically. It decreases in the following order: side-on > end-on > backside. The most stable side-on structure lives several nanoseconds. The less stable backside structure exists a few tenth of a nanosecond. Several short-living species (solvent shared, completely separately solvated ionic groups ion pairs, etc.) are also localized. Their lifetime is a few tens of picoseconds or less. Conformational flexibility of amino acids forming the salt bridge is investigated. The spectral signature of the Arg-Glu salt bridge is the IR-intensive band around 2200 cm{sup ?1}. It is caused by the asymmetric stretching vibrations of the {sup +}NH?O{sup ?} fragment. Result of the present paper suggests that infrared spectroscopy in the 20002800 frequency region may be a rapid and quantitative method for the study of salt bridges in peptides and ionic interactions between proteins. This region is usually not considered in spectroscopic studies of peptides and proteins.

  19. Insights into Stabilization of the 99TcVO Core for Synthesis of 99TcVO Compounds

    SciTech Connect (OSTI)

    McGregor, Donna; Burton-Pye, Benjamin P.; Lukens, Wayne W.; Howell, Robertha C.; Francesconi, Lynn C.

    2014-01-01

    Synthesis of technetium-99 (99Tc; t1/2: 2.1 105 years, max: 253 keV) materials is of importance in studies of the nuclear fuel cycle where Tc is a major fission product (6percent thermal yield from 235U and 239Pu), in understanding radioactive tank waste composition, and in identifying 99mTc compounds for nuclear medicine imaging. One of the most useful synthetic starting materials, (NBu4)TcOCl4, is susceptible to disproportionation in water to form TcO4 and TcIV species, especially TcO2 2H2O. This unwanted reaction is especially problematic when working with ligands bearing hard donor atoms, such as oxygen, where the stability with the soft TcV=O3+ core may be low. Polyoxometalates (POMs) are such ligands. They possess defect sites with four hard oxygen atoms and show low (ca. 108) stability constants with transition metals. Tc complexes of POMs are molecular-level models for Tc metal oxide solid-state materials and can provide information on coordination and redox environments of metal oxides that stabilize low-valent Tc. In order to synthesize pure Tc POM complexes [TcVO(1-P2W17O61)]7 (TcVO-1) and [TcVO(2-P2W17O61)]7 (TcVO-2) from (NBu4)TcOCl4, we have identified strategies that minimize formation of TcIV species and optimize the formation of pure TcV species. The parameters that we consider are the amount of ethylene glycol, which is employed as a transfer ligand to prevent hydrolysis of (NBu4)TcOCl4, and the precipitating agent. The TcIV species that contaminates the non-optimized syntheses is likely a TcIV -oxido-bridged dimer [TcIV-(-O)2-TcIV]. We also employ a novel procedure where the 2 ligand is photoactivated and reduced (in the presence of a sacrificial electron donor) to subsequently reduce TcVIIO4 to an isolatable TcVO-2 product that is remarkably free of TcIV.

  20. Economic and policy implications of pandemic influenza.

    SciTech Connect (OSTI)

    Smith, Braeton J.; Starks, Shirley J.; Loose, Verne W.; Brown, Theresa Jean; Warren, Drake E.; Vargas, Vanessa N.

    2010-03-01

    Pandemic influenza has become a serious global health concern; in response, governments around the world have allocated increasing funds to containment of public health threats from this disease. Pandemic influenza is also recognized to have serious economic implications, causing illness and absence that reduces worker productivity and economic output and, through mortality, robs nations of their most valuable assets - human resources. This paper reports two studies that investigate both the short- and long-term economic implications of a pandemic flu outbreak. Policy makers can use the growing number of economic impact estimates to decide how much to spend to combat the pandemic influenza outbreaks. Experts recognize that pandemic influenza has serious global economic implications. The illness causes absenteeism, reduced worker productivity, and therefore reduced economic output. This, combined with the associated mortality rate, robs nations of valuable human resources. Policy makers can use economic impact estimates to decide how much to spend to combat the pandemic influenza outbreaks. In this paper economists examine two studies which investigate both the short- and long-term economic implications of a pandemic influenza outbreak. Resulting policy implications are also discussed. The research uses the Regional Economic Modeling, Inc. (REMI) Policy Insight + Model. This model provides a dynamic, regional, North America Industrial Classification System (NAICS) industry-structured framework for forecasting. It is supported by a population dynamics model that is well-adapted to investigating macro-economic implications of pandemic influenza, including possible demand side effects. The studies reported in this paper exercise all of these capabilities.

  1. Material World: Forecasting Household Appliance Ownership in a Growing Global Economy

    SciTech Connect (OSTI)

    Letschert, Virginie; McNeil, Michael A.

    2009-03-23

    Over the past years the Lawrence Berkeley National Laboratory (LBNL) has developed an econometric model that predicts appliance ownership at the household level based on macroeconomic variables such as household income (corrected for purchase power parity), electrification, urbanization and climate variables. Hundreds of data points from around the world were collected in order to understand trends in acquisition of new appliances by households, especially in developing countries. The appliances covered by this model are refrigerators, lighting fixtures, air conditioners, washing machines and televisions. The approach followed allows the modeler to construct a bottom-up analysis based at the end use and the household level. It captures the appliance uptake and the saturation effect which will affect the energy demand growth in the residential sector. With this approach, the modeler can also account for stock changes in technology and efficiency as a function of time. This serves two important functions with regard to evaluation of the impact of energy efficiency policies. First, it provides insight into which end uses will be responsible for the largest share of demand growth, and therefore should be policy priorities. Second, it provides a characterization of the rate at which policies affecting new equipment penetrate the appliance stock. Over the past 3 years, this method has been used to support the development of energy demand forecasts at the country, region or global level.

  2. Ensemble Atmospheric Dispersion Modeling

    SciTech Connect (OSTI)

    Addis, R.P.

    2002-06-24

    Prognostic atmospheric dispersion models are used to generate consequence assessments, which assist decision-makers in the event of a release from a nuclear facility. Differences in the forecast wind fields generated by various meteorological agencies, differences in the transport and diffusion models, as well as differences in the way these models treat the release source term, result in differences in the resulting plumes. Even dispersion models using the same wind fields may produce substantially different plumes. This talk will address how ensemble techniques may be used to enable atmospheric modelers to provide decision-makers with a more realistic understanding of how both the atmosphere and the models behave.

  3. Survey of Multi-Material Closure Models in 1D Lagrangian Hydrodynamics

    SciTech Connect (OSTI)

    Maeng, Jungyeoul Brad; Hyde, David Andrew Bulloch

    2015-07-28

    Accurately treating the coupled sub-cell thermodynamics of computational cells containing multiple materials is an inevitable problem in hydrodynamics simulations, whether due to initial configurations or evolutions of the materials and computational mesh. When solving the hydrodynamics equations within a multi-material cell, we make the assumption of a single velocity field for the entire computational domain, which necessitates the addition of a closure model to attempt to resolve the behavior of the multi-material cells’ constituents. In conjunction with a 1D Lagrangian hydrodynamics code, we present a variety of both the popular as well as more recently proposed multi-material closure models and survey their performances across a spectrum of examples. We consider standard verification tests as well as practical examples using combinations of fluid, solid, and composite constituents within multi-material mixtures. Our survey provides insights into the advantages and disadvantages of various multi-material closure models in different problem configurations.

  4. System Advisor Model

    Energy Science and Technology Software Center (OSTI)

    2010-03-01

    The System Advisor Model (SAM) is a performance and economic model designed to facilitate decision making for people involved in the renewable energy industry, ranging from project managers and engineers to incentive program designers, technology developers, and researchers.

  5. Modeling EERE deployment programs

    SciTech Connect (OSTI)

    Cort, K. A.; Hostick, D. J.; Belzer, D. B.; Livingston, O. V.

    2007-11-01

    The purpose of the project was to identify and characterize the modeling of deployment programs within the EERE Technology Development (TD) programs, address possible improvements to the modeling process, and note gaps in knowledge for future research.

  6. Computational Modeling & Simulation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    National Solar Thermal Test Facility Nuclear ... Climate & Earth Systems Climate Measurement & Modeling ... Tribal Energy Program Intellectual Property Current EC ...

  7. Transportation Systems Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling TRANSPORTATION SYSTEMS MODELING Overview of TSM Transportation systems modeling research at TRACC uses the TRANSIMS (Transportation Analysis SIMulation System) traffic micro simulation code developed by the U.S. Department of Transportation (USDOT). The TRANSIMS code represents the latest generation of traffic simulation codes developed jointly under multiyear programs by USDOT, the

  8. Model Fire Protection Program

    Broader source: Energy.gov [DOE]

    To facilitate conformance with its fire safety directives and the implementation of a comprehensive fire protection program, DOE has developed a number of "model" program documents. These include a comprehensive model fire protection program, model fire hazards analyses and assessments, fire protection system inspection and testing procedures, and related material.

  9. Impact-GMI Model

    Energy Science and Technology Software Center (OSTI)

    2007-03-22

    IMPACT-GMI is an atmospheric chemical transport model designed to run on massively parallel computers. It is designed to model trace pollutants in the atmosphere. It includes models for emission, chemistry and deposition of pollutants. It can be used to assess air quality and its impact on future climate change.

  10. IR DIAL performance modeling

    SciTech Connect (OSTI)

    Sharlemann, E.T.

    1994-07-01

    We are developing a DIAL performance model for CALIOPE at LLNL. The intent of the model is to provide quick and interactive parameter sensitivity calculations with immediate graphical output. A brief overview of the features of the performance model is given, along with an example of performance calculations for a non-CALIOPE application.

  11. Modeling EERE Deployment Programs

    SciTech Connect (OSTI)

    Cort, K. A.; Hostick, D. J.; Belzer, D. B.; Livingston, O. V.

    2007-11-01

    This report compiles information and conclusions gathered as part of the “Modeling EERE Deployment Programs” project. The purpose of the project was to identify and characterize the modeling of deployment programs within the EERE Technology Development (TD) programs, address possible improvements to the modeling process, and note gaps in knowledge in which future research is needed.

  12. CONTENT MODEL HOW-TO

    Energy Science and Technology Software Center (OSTI)

    003241MLTPL00 Content Model Guidelines https://github.com/usgin/usginspecs/wiki/Content-Model-Guidelines

  13. Vehicle Technologies Office Merit Review 2014: Development and Update of Long-Term Energy and GHG Emission Macroeconomic Accounting Tool

    Broader source: Energy.gov [DOE]

    Presentation given by Argonne National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about the development...

  14. Vehicle Technologies Office Merit Review 2015: Development and Update of Long-Term Energy and GHG Emission Macroeconomic Accounting Tool

    Broader source: Energy.gov [DOE]

    Presentation given by Argonne National Laboratory at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about development and...

  15. Chemical kinetic modeling of component mixtures relevant to gasoline

    SciTech Connect (OSTI)

    Mehl, M; Curran, H J; Pitz, W J; Dooley, S; Westbrook, C K

    2008-05-29

    Detailed kinetic models of pyrolysis and combustion of hydrocarbon fuels are nowadays widely used in the design of internal combustion engines and these models are effectively applied to help meet the increasingly stringent environmental and energetic standards. In previous studies by the combustion community, such models not only contributed to the understanding of pure component combustion, but also provided a deeper insight into the combustion behavior of complex mixtures. One of the major challenges in this field is now the definition and the development of appropriate surrogate models able to mimic the actual features of real fuels. Real fuels are complex mixtures of thousands of hydrocarbon compounds including linear and branched paraffins, naphthenes, olefins and aromatics. Their behavior can be effectively reproduced by simpler fuel surrogates containing a limited number of components. Aside the most commonly used surrogates containing iso-octane and n-heptane only, the so called Primary Reference Fuels (PRF), new mixtures have recently been suggested to extend the reference components in surrogate mixtures to also include alkenes and aromatics. It is generally agreed that, including representative species for all the main classes of hydrocarbons which can be found in real fuels, it is possible to reproduce very effectively in a wide range of operating conditions not just the auto-ignition propensity of gasoline or Diesel fuels, but also their physical properties and their combustion residuals [1]. In this work, the combustion behavior of several components relevant to gasoline surrogate formulation is computationally examined. The attention is focused on the autoignition of iso-octane, hexene and their mixtures. Some important issues relevant to the experimental and modeling investigation of such fuels are discussed with the help of rapid compression machine data and calculations. Following the model validation, the behavior of mixtures is discussed on the basis of computational results.

  16. Determining Interactions in PSA models: Application to a Space PSA

    SciTech Connect (OSTI)

    C. Smith; E. Borgonovo

    2010-06-01

    This paper addresses use of an importance measure interaction study of a probabilistic risk analysis (PSA) performed for a hypothetical aerospace lunar mission. The PSA methods used in this study follow the general guidance provided in the NASA Probabilistic Risk Assessment Procedures Guide for NASA Managers and Practitioners. For the PSA portion, we used phased-based event tree and fault tree logic structures are used to model a lunar mission, including multiple phases (from launch to return to the Earth surface) and multiple critical systems. Details of the analysis results are not provided in this paper instead specific basic events are denoted by number (e.g., the first event is 1, the second is 2, and so on). However, in the model, we used approximately 150 fault trees and over 800 basic events. Following analysis and truncation of cut sets, we were left with about 400 basic events to evaluate. We used this model to explore interactions between different basic events and systems. These sensitivity studies provide high-level insights into features of the PSA for the hypothetical lunar mission.

  17. Modelling hepatitis C therapy—predicting effects of treatment

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Perelson, Alan S.; Guedj, Jeremie

    2015-06-30

    Mathematically modelling changes in HCV RNA levels measured in patients who receive antiviral therapy has yielded many insights into the pathogenesis and effects of treatment on the virus. By determining how rapidly HCV is cleared when viral replication is interrupted by a therapy, one can deduce how rapidly the virus is produced in patients before treatment. This knowledge, coupled with estimates of the HCV mutation rate, enables one to estimate the frequency with which drug resistant variants arise. Modelling HCV also permits the deduction of the effectiveness of an antiviral agent at blocking HCV replication from the magnitude of themore » initial viral decline. One can also estimate the lifespan of an HCV-infected cell from the slope of the subsequent viral decline and determine the duration of therapy needed to cure infection. The original understanding of HCV RNA decline under interferon-based therapies obtained by modelling needed to be revised in order to interpret the HCV RNA decline kinetics seen when using direct-acting antiviral agents (DAAs). In addition, there also exist unresolved issues involving understanding therapies with combinations of DAAs, such as the presence of detectable HCV RNA at the end of therapy in patients who nonetheless have a sustained virologic response.« less

  18. UZ Colloid Transport Model

    SciTech Connect (OSTI)

    M. McGraw

    2000-04-13

    The UZ Colloid Transport model development plan states that the objective of this Analysis/Model Report (AMR) is to document the development of a model for simulating unsaturated colloid transport. This objective includes the following: (1) use of a process level model to evaluate the potential mechanisms for colloid transport at Yucca Mountain; (2) Provide ranges of parameters for significant colloid transport processes to Performance Assessment (PA) for the unsaturated zone (UZ); (3) Provide a basis for development of an abstracted model for use in PA calculations.

  19. New insight for enhancing photocatalytic activity of MWCNT/TiO{sub 2} by decorating palladium nanoparticles as charge-transfer channel

    SciTech Connect (OSTI)

    Zhang, Feng-Jun; Department of Advanced Materials and Science Engineering, Hanseo University, Seosan-si, Chungnam-do 356-706 ; Oh, Won-Chun; Zhang, Kan; Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Hyojadong, Namgu, Pohang 790-784

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer A new insight for further improving photoactivity of MWCNT/TiO{sub 2} was reported. Black-Right-Pointing-Pointer The Pd as charge transfer channel trap electrons from MWCNT to TiO{sub 2} surface. Black-Right-Pointing-Pointer The Pd content can also influence photoactivity of MWCNT/TiO{sub 2} photocatalyst. Black-Right-Pointing-Pointer The approach is practically usable for other nanocarbon/semiconductor materials. -- Abstract: A surface bond-grafted multi-walled carbon nanotube (MWCNT)/TiO{sub 2} as supporter, palladium nanoparticles, approximately 3 nm in diameter, are uniformly deposited on the functional MWCNT surface in first, constructing a novel Pd-MWCNT/TiO{sub 2} photocatalyst for photocatalytic solar conversion. The characterization of photocatalysts by a series of joint techniques, including BET surface area, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), energy dispersive X-ray (EDX), Raman spectroscopy and ultraviolet/visible (UV/vis) diffuse reflectance spectra, discloses that palladium nanoparticles has a crucial role in enhancement of photocatalytic activity of MWCNT/TiO{sub 2}, that is to act as a charge transfer channel, which helps to trap electrons from MWCNT to TiO{sub 2}.

  20. Foam process models.

    SciTech Connect (OSTI)

    Moffat, Harry K.; Noble, David R.; Baer, Thomas A.; Adolf, Douglas Brian; Rao, Rekha Ranjana; Mondy, Lisa Ann

    2008-09-01

    In this report, we summarize our work on developing a production level foam processing computational model suitable for predicting the self-expansion of foam in complex geometries. The model is based on a finite element representation of the equations of motion, with the movement of the free surface represented using the level set method, and has been implemented in SIERRA/ARIA. An empirically based time- and temperature-dependent density model is used to encapsulate the complex physics of foam nucleation and growth in a numerically tractable model. The change in density with time is at the heart of the foam self-expansion as it creates the motion of the foam. This continuum-level model uses an homogenized description of foam, which does not include the gas explicitly. Results from the model are compared to temperature-instrumented flow visualization experiments giving the location of the foam front as a function of time for our EFAR model system.

  1. Ventilation Model Report

    SciTech Connect (OSTI)

    V. Chipman; J. Case

    2002-12-20

    The purpose of the Ventilation Model is to simulate the heat transfer processes in and around waste emplacement drifts during periods of forced ventilation. The model evaluates the effects of emplacement drift ventilation on the thermal conditions in the emplacement drifts and surrounding rock mass, and calculates the heat removal by ventilation as a measure of the viability of ventilation to delay the onset of peak repository temperature and reduce its magnitude. The heat removal by ventilation is temporally and spatially dependent, and is expressed as the fraction of heat carried away by the ventilation air compared to the fraction of heat produced by radionuclide decay. One minus the heat removal is called the wall heat fraction, or the remaining amount of heat that is transferred via conduction to the surrounding rock mass. Downstream models, such as the ''Multiscale Thermohydrologic Model'' (BSC 2001), use the wall heat fractions as outputted from the Ventilation Model to initialize their post-closure analyses. The Ventilation Model report was initially developed to analyze the effects of preclosure continuous ventilation in the Engineered Barrier System (EBS) emplacement drifts, and to provide heat removal data to support EBS design. Revision 00 of the Ventilation Model included documentation of the modeling results from the ANSYS-based heat transfer model. Revision 01 ICN 01 included the results of the unqualified software code MULTIFLUX to assess the influence of moisture on the ventilation efficiency. The purposes of Revision 02 of the Ventilation Model are: (1) To validate the conceptual model for preclosure ventilation of emplacement drifts and verify its numerical application in accordance with new procedural requirements as outlined in AP-SIII-10Q, Models (Section 7.0). (2) To satisfy technical issues posed in KTI agreement RDTME 3.14 (Reamer and Williams 2001a). Specifically to demonstrate, with respect to the ANSYS ventilation model, the adequacy of the discretization (Section 6.2.3.1), and the downstream applicability of the model results (i.e. wall heat fractions) to initialize post-closure thermal models (Section 6.6). (3) To satisfy the remainder of KTI agreement TEF 2.07 (Reamer and Williams 2001b). Specifically to provide the results of post-test ANSYS modeling of the Atlas Facility forced convection tests (Section 7.1.2). This portion of the model report also serves as a validation exercise per AP-SIII.10Q, Models, for the ANSYS ventilation model. (4) To asses the impacts of moisture on the ventilation efficiency.

  2. The model coupling toolkit.

    SciTech Connect (OSTI)

    Larson, J. W.; Jacob, R. L.; Foster, I.; Guo, J.

    2001-04-13

    The advent of coupled earth system models has raised an important question in parallel computing: What is the most effective method for coupling many parallel models to form a high-performance coupled modeling system? We present our solution to this problem--The Model Coupling Toolkit (MCT). We explain how our effort to construct the Next-Generation Coupler for NCAR Community Climate System Model motivated us to create this toolkit. We describe in detail the conceptual design of the MCT and explain its usage in constructing parallel coupled models. We present preliminary performance results for the toolkit's parallel data transfer facilities. Finally, we outline an agenda for future development of the MCT.

  3. Load Model Data Tool

    Energy Science and Technology Software Center (OSTI)

    2013-04-30

    The LMDT software automates the process of the load composite model data preparation in the format supported by the major power system software vendors (GE and Siemens). Proper representation of the load composite model in power system dynamic analysis is very important. Software tools for power system simulation like GE PSLF and Siemens PSSE already include algorithms for the load composite modeling. However, these tools require that the input information on composite load to bemore » provided in custom formats. Preparation of this data is time consuming and requires multiple manual operations. The LMDT software enables to automate this process. Software is designed to generate composite load model data. It uses the default load composition data, motor information, and bus information as an input. Software processes the input information and produces load composition model. Generated model can be stored in .dyd format supported by GE PSLF package or .dyr format supported by Siemens PSSE package.« less

  4. Modeling & Analysis

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    model helps researchers plan for the Wake Steering Experiment at SWiFT Modeling & Analysis, News, Renewable Energy, Research & Capabilities, SWIFT, Videos, Wind Energy, Wind News Virtual LIDAR model helps researchers plan for the Wake Steering Experiment at SWiFT A team of researchers at Sandia National Laboratories and the National Renewable Energy Laboratory (NREL) are planning a critical experiment at Sandia's Scaled Wind Farm Technology (SWiFT) Facility to investigate the use of wind

  5. Modeling & Simulation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling & Simulation Modeling & Simulation Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise David Harradine Physical Chemistry and Applied Spectroscopy Email Josh Smith Chemistry Communications Email The inherent knowledge of transformation has beguiled sorcerers and scientists alike. Data Analysis and Modeling & Simulation for the Chemical Sciences Project Description Almos every

  6. Liftoff Model for MELCOR.

    SciTech Connect (OSTI)

    Young, Michael F.

    2015-07-01

    Aerosol particles that deposit on surfaces may be subsequently resuspended by air flowing over the surface. A review of models for this liftoff process is presented and compared to available data. Based on this review, a model that agrees with existing data and is readily computed is presented for incorporation into a system level code such as MELCOR. Liftoff Model for MELCOR July 2015 4 This page is intentionally blank

  7. Modeling & Simulation publications

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Modeling & Simulation » Modeling & Simulation Publications Modeling & Simulation publications Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise David Harradine Physical Chemistry and Applied Spectroscopy Email Josh Smith Chemistry Email The inherent knowledge of transformation has beguiled sorcerers and scientists alike. D.A. Horner, F. Lambert, J.D. Kress, and L.A. Collins,

  8. Insight Homes | Open Energy Information

    Open Energy Info (EERE)

    About Partnership with NREL Partnership with NREL Yes Partnership Type Test & Evaluation Partner Partnering Center within NREL Electricity Resources & Building Systems...

  9. Deep Insights from Thin Layers

    Broader source: Energy.gov [DOE]

    A new technique developed by researchers at a trio of National Labs reveals secrets to proteins -- one layer at a time.

  10. Insights gained from aging research

    SciTech Connect (OSTI)

    Blahnik, D.E.; Casada, D.A.; Edson, J.L.; Fineman, D.L.; Gunther, W.E.; Haynes, H.D.; Hoopingarner, K.R.; Jacobus, M.J.; Jarrell, D.B.; Kryter, R.C.; Magelby, H.L.; Murphy, G.A.; Subudhi, M.M.

    1992-03-01

    The US NRC Office of Nuclear Regulatory Research has implemented hardware-oriented engineering research programs to identify and resolve technical issues related to the aging of systems, structures, and components (SSCs) in operating nuclear power plants. This report provides a summary of those research results which have been compiled and published in NUREGS and related technical reports. The systems, components and structures that have been studied are organized by alphabetical order. The research results summary on the SSCs is followed by an assessment guide to emphasize inspection techniques which may be useful for detecting aging degradation in nuclear power plants. This report will be updated periodically to reflect new research results on these or other SSCs.

  11. Photovoltaics Business Models

    SciTech Connect (OSTI)

    Frantzis, L.; Graham, S.; Katofsky, R.; Sawyer, H.

    2008-02-01

    This report summarizes work to better understand the structure of future photovoltaics business models and the research, development, and demonstration required to support their deployment.

  12. Building Energy Modeling Library

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    eere.energy.gov Project Overview Building Energy Modeling (BEM) Library * Define and ... currently applied to potential energy efficiency measures by building owners when ...

  13. The Standard Model

    ScienceCinema (OSTI)

    Lincoln, Don

    2014-08-12

    Fermilab scientist Don Lincoln describes the Standard Model of particle physics, covering both the particles that make up the subatomic realm and the forces that govern them.

  14. Biomass Scenario Model

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Feedstock demand Oil prices Learning curves Evolution of Supply Chain for Biofuels Goals and ... Technical Approach Biofuel Pathways in the BSM 9 Management Approach Modeling and ...

  15. Multifamily Envelope Leakage Model

    SciTech Connect (OSTI)

    Faakye, O.; Griffiths, D.

    2015-05-01

    The objective of the 2013 research project was to develop the model for predicting fully guarded test results (FGT), using unguarded test data and specific building features of apartment units. The model developed has a coefficient of determination R2 value of 0.53 with a root mean square error (RMSE) of 0.13. Both statistical metrics indicate that the model is relatively strong. When tested against data that was not included in the development of the model, prediction accuracy was within 19%, which is reasonable given that seasonal differences in blower door measurements can vary by as much as 25%.

  16. VISION Model: Description

    SciTech Connect (OSTI)

    2009-01-18

    Description of VISION model, which is used to estimate the impact of highway vehicle technologies and fuels on energy use and carbon emissions to 2050.

  17. Global Climate Models

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable ... Climate & Earth Systems Climate Measurement & Modeling Arctic Climate Measurements Global ...

  18. Climate Measurement & Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable ... Climate & Earth Systems Climate Measurement & Modeling Arctic Climate Measurements Global ...

  19. Sandia Energy Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ?p34831 http:energy.sandia.govwave-energy-device-modeling-developing-a-117-scaled-modelfeed 0 New Small Business Voucher Pilot Opens http:energy.sandia.gov...

  20. Scale Models & Wind Turbines

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Turbines * Readings about Cape Wind and other offshore and onshore siting debates for wind farms * Student Worksheet * A number of scale model items: Ken, Barbie or other dolls...

  1. Steam System Modeler

    Broader source: Energy.gov [DOE]

    The Steam System Modeler allows you to create up to a 3-pressure-header basic model of your current steam system. A second model can then be created by adjusting a series of characteristics simulating technical or input changes. This allows you to see how each component and adjustment impacts the others and what changes may be most beneficial to increasing the overall efficiency and stability of the system. An interactive diagram is provided for each model and includes comprehensive steam properties and operational details for clarity and ease of use.

  2. Sandia Energy - Reference Model Documents

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Documents Home Stationary Power Energy Conversion Efficiency Water Power Reference Model Project (RMP) Reference Model Documents Reference Model DocumentsTara Camacho-Lopez2015-05-...

  3. HESFIRE: a global fire model to explore the role of anthropogenic and weather drivers

    SciTech Connect (OSTI)

    Le Page, Yannick LB; Morton, Douglas; Bond-Lamberty, Benjamin; Pereira, Jose M.; Hurtt, George C.

    2015-02-13

    Vegetation fires are a major driver of ecosystem dynamics and greenhouse gas emissions. Anticipating potential changes in fire activity and their impacts relies first on a realistic model of fire activity (e.g., fire incidence and interannual variability) and second on a model accounting for fire impacts (e.g., mortality and emissions). In this paper, we focus on our understanding of fire activity and describe a new fire model, HESFIRE (HumanEarth System FIRE), which integrates the influence of weather, vegetation characteristics, and human activities on fires in a stand-alone framework. It was developed with a particular emphasis on allowing fires to spread over consecutive days given their major contribution to burned areas in many ecosystems. A subset of the model parameters was calibrated through an optimization procedure using observation data to enhance our knowledge of regional drivers of fire activity and improve the performance of the model on a global scale. Modeled fire activity showed reasonable agreement with observations of burned area, fire seasonality, and interannual variability in many regions, including for spatial and temporal domains not included in the optimization procedure. Significant discrepancies are investigated, most notably regarding fires in boreal regions and in xeric ecosystems and also fire size distribution. The sensitivity of fire activity to model parameters is analyzed to explore the dominance of specific drivers across regions and ecosystems. The characteristics of HESFIRE and the outcome of its evaluation provide insights into the influence of anthropogenic activities and weather, and their interactions, on fire activity.

  4. DAMAGE MODELING OF INJECTION-MOLDED SHORT- AND LONG-FIBER THERMOPLASTICS

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Kunc, Vlastimil; Bapanapalli, Satish K.; Phelps, Jay; Tucker III, Charles L.

    2009-10-30

    This article applies the recent anisotropic rotary diffusion reduced strain closure (ARD-RSC) model for predicting fiber orientation and a new damage model for injection-molded long-fiber thermoplastics (LFTs) to analyze progressive damage leading to total failure of injection-molded long-glass-fiber/polypropylene (PP) specimens. The ARD-RSC model was implemented in a research version of the Autodesk Moldflow Plastics Insight (MPI) processing code, and it has been used to simulate injection-molding of a long-glass-fiber/PP plaque. The damage model combines micromechanical modeling with a continuum damage mechanics description to predict the nonlinear behavior due to plasticity coupled with damage in LFTs. This model has been implemented in the ABAQUS finite element code via user-subroutines and has been used in the damage analyses of tensile specimens removed from the injection-molded long-glass-fiber/PP plaques. Experimental characterization and mechanical testing were performed to provide input data to support and validate both process modeling and damage analyses. The predictions are in agreement with the experimental results.

  5. Integration of Advanced Probabilistic Analysis Techniques with Multi-Physics Models

    SciTech Connect (OSTI)

    Cetiner, Mustafa Sacit; none,; Flanagan, George F.; Poore III, Willis P.; Muhlheim, Michael David

    2014-07-30

    An integrated simulation platform that couples probabilistic analysis-based tools with model-based simulation tools can provide valuable insights for reactive and proactive responses to plant operating conditions. The objective of this work is to demonstrate the benefits of a partial implementation of the Small Modular Reactor (SMR) Probabilistic Risk Assessment (PRA) Detailed Framework Specification through the coupling of advanced PRA capabilities and accurate multi-physics plant models. Coupling a probabilistic model with a multi-physics model will aid in design, operations, and safety by providing a more accurate understanding of plant behavior. This represents the first attempt at actually integrating these two types of analyses for a control system used for operations, on a faster than real-time basis. This report documents the development of the basic communication capability to exchange data with the probabilistic model using Reliability Workbench (RWB) and the multi-physics model using Dymola. The communication pathways from injecting a fault (i.e., failing a component) to the probabilistic and multi-physics models were successfully completed. This first version was tested with prototypic models represented in both RWB and Modelica. First, a simple event tree/fault tree (ET/FT) model was created to develop the software code to implement the communication capabilities between the dynamic-link library (dll) and RWB. A program, written in C#, successfully communicates faults to the probabilistic model through the dll. A systems model of the Advanced Liquid-Metal Reactor–Power Reactor Inherently Safe Module (ALMR-PRISM) design developed under another DOE project was upgraded using Dymola to include proper interfaces to allow data exchange with the control application (ConApp). A program, written in C+, successfully communicates faults to the multi-physics model. The results of the example simulation were successfully plotted.

  6. Evaluation of tools for renewable energy policy analysis: The ten federal region model

    SciTech Connect (OSTI)

    Engle, J.

    1994-04-01

    The Energy Policy Act of 1992 establishes a program to support development of renewable energy technologies including a production incentive to public power utilities. Because there is a wide range of possible policy actions that could be taken to increase electric market share for renewables, modeling tools are needed to help make informed decisions regarding future policy. Previous energy modeling tools did not contain the region or infrastructure focus necessary to examine renewable technologies. As a result, the Department of Energy Office of Utility Technologies (OUT) supported the development of tools for renewable energy policy analysis. Three models were developed: The Renewable Energy Penetration (REP) model, which is a spreadsheet model for determining first-order estimates of policy effects for each of the ten federal regions; the Ten Federal Region Model (TFRM), which employs utility capacity expansion and dispatching decision; and the Region Electric Policy Analysis Model (REPAM), which was constructed to allow detailed insight into interactions between policy and technology within an individual region. These Models were developed to provide a suite of fast, personal-computer based policy analysis tools; as one moves from the REP model to the TFRM to the REPAM the level of detail (and complexity) increases. In 1993 a panel was formed to identify model strengths, weaknesses (including any potential biases) and to suggest potential improvements. The panel met in January 1994 to discuss model simulations and to deliberate regarding evaluation outcomes. This report is largely a result of this meeting. This report is organized as follows. It provides a description of the TFRM and summarizes the panel`s findings. Individual chapters examine various aspects of the model: demand and load, capacity expansion, dispatching and production costing, reliability, renewables, storage, financial and regulatory concerns, and environmental effects.

  7. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from DFT Studies

    SciTech Connect (OSTI)

    Das, Ujjal; Zhang, Guanghui; Hu, Bo; Hock, Adam S.; Redfern, Paul C.; Miller, Jeffrey T.; Curtiss, Larry A.

    2015-12-01

    Amorphous silica (SiO2) is commonly used as a support in heterogeneous catalysis. However, due to the structural disorder and temperature induced change of surface morphology, the structures of silica supported metal catalysts are difficult to determine. Most studies are primarily focused on understanding the interactions of different types of surface hydroxyl groups with metal ions. In comparison, the effect of siloxane ring size on the structure of silica supported metal catalysts and how it affects catalytic activity is poorly understood. Here, we have used density functional theory calculations to understand the effect of siloxane ring strain on structure and activity of different monomeric Lewis acid metal sites on silica. In particular, we have found that large siloxane rings favor strong dative bonding interaction between metal ion and surface hydroxyls, leading to the formation of high-coordinate metal sites. In comparison, metal-silanol interaction is weak in small siloxane rings, resulting in low-coordinate metal sites. The physical origin of this size dependence is associated with siloxane ring strain, and, a correlation between metal-silanol interaction energy and ring strain energy has been observed. In addition to ring strain, the strength of the metal-silanol interaction also depends on the positive charge density of the cations. In fact, a correlation also exists between metal-silanol interaction energy and charge density of several first-row transition and post-transition metals. The theoretical results are compared with the EXAFS data of monomeric Zn(II) and Ga(III) ions grafted on silica. The molecular level insights of how metal ion coordination on silica depends on siloxane ring strain and cation charge density will be useful in the synthesis of new catalysts.

  8. Structures of Human Cyctochrome P450 2E1: Insights Into the Binding of Inhibitors And Both Small Molecular Weight And Fatty Acid Substrates

    SciTech Connect (OSTI)

    Porubsky, P.R.; Meneely, K.M.; Scott, E.E.

    2009-05-21

    Human microsomal cytochrome P-450 2E1 (CYP2E1) monooxygenates >70 low molecular weight xenobiotic compounds, as well as much larger endogenous fatty acid signaling molecules such as arachidonic acid. In the process, CYP2E1 can generate toxic or carcinogenic compounds, as occurs with acetaminophen overdose, nitrosamines in cigarette smoke, and reactive oxygen species from uncoupled catalysis. Thus, the diverse roles that CYP2E1 has in normal physiology, toxicity, and drug metabolism are related to its ability to metabolize diverse classes of ligands, but the structural basis for this was previously unknown. Structures of human CYP2E1 have been solved to 2.2 {angstrom} for an indazole complex and 2.6 {angstrom} for a 4-methylpyrazole complex. Both inhibitors bind to the heme iron and hydrogen bond to Thr{sup 303} within the active site. Complementing its small molecular weight substrates, the hydrophobic CYP2E1 active site is the smallest yet observed for a human cytochrome P-450. The CYP2E1 active site also has two adjacent voids: one enclosed above the I helix and the other forming a channel to the protein surface. Minor repositioning of the Phe{sup 478} aromatic ring that separates the active site and access channel would allow the carboxylate of fatty acid substrates to interact with conserved {sup 216}QXXNN{sup 220} residues in the access channel while positioning the hydrocarbon terminus in the active site, consistent with experimentally observed {omega}-1 hydroxylation of saturated fatty acids. Thus, these structures provide insights into the ability of CYP2E1 to effectively bind and metabolize both small molecule substrates and fatty acids.

  9. Renewable Energy and Efficiency Modeling Analysis Partnership: An Analysis of How Different Energy Models Addressed a Common High Renewable Energy Penetration Scenario in 2025

    SciTech Connect (OSTI)

    Blair, N.; Jenkin, T.; Milford, J.; Short, W.; Sullivan, P.; Evans, D.; Lieberman, E.; Goldstein, G.; Wright, E.; Jayaraman, K.; Venkatech, B.; Kleiman, G.; Namovicz, C.; Smith, B.; Palmer, K.; Wiser, R.; Wood, F.

    2009-09-30

    The Renewable Energy and Efficiency Modeling and Analysis Partnership (REMAP) sponsors ongoing workshops to discuss individual 'renewable' technologies, energy/economic modeling, and - to some extent - policy issues related to renewable energy. Since 2002, the group has organized seven workshops, each focusing on a different renewable technology (geothermal, solar, wind, etc.). These workshops originated and continue to be run under an informal partnership of the Environmental Protection Agency (EPA), the Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy (EERE), the National Renewable Energy Laboratory (NREL), and the American Council on Renewable Energy (ACORE). EPA originally funded the activities, but support is now shared between EPA and EERE. REMAP has a wide range of participating analysts and models/modelers that come from government, the private sector, and academia. Modelers include staff from the Energy Information Administration (EIA), the American Council for an Energy-Efficient Economy (ACEEE), NREL, EPA, Resources for the Future (RFF), Argonne National Laboratory (ANL), Northeast States for Coordinated Air Use Management (NESCAUM), Regional Economic Models Inc. (REMI), ICF International, OnLocation Inc., and Boston University. The working group has more than 40 members, which also includes representatives from DOE, Lawrence Berkeley National Laboratory (LBNL), Union of Concerned Scientists (UCS), Massachusetts Renewable Energy Trust, Federal Energy Regulatory Commission (FERC), and ACORE. This report summarizes the activities and findings of the REMAP activity that started in late 2006 with a kickoff meeting, and concluded in mid-2008 with presentations of final results. As the project evolved, the group compared results across models and across technologies rather than just examining a specific technology or activity. The overall goal was to better understand how and why different energy models give similar and/or different answers in response to a set of focused energy-related questions. The focus was on understanding reasons for model differences, not on policy implications, even though a policy of high renewable penetration was used for the analysis. A group process was used to identify the potential question (or questions) to be addressed through the project. In late 2006, increasing renewable energy penetration in the electricity sector was chosen from among several options as the general policy to model. From this framework, the analysts chose a renewable portfolio standard (RPS) as the way to implement the required renewable energy market penetration in the models. An RPS was chosen because it was (i) of interest and represented the group's consensus choice, and (ii) tractable and not too burdensome for the modelers. Because the modelers and analysts were largely using their own resources, it was important to consider the degree of effort required. In fact, several of the modelers who started this process had to discontinue participation because of other demands on their time. Federal and state RPS policy is an area of active political interest and debate. Recognizing this, participants used this exercise to gain insight into energy model structure and performance. The results are not intended to provide any particular insight into policy design or be used for policy advocacy, and participants are not expected to form a policy stance based on the outcomes of the modeling. The goals of this REMAP project - in terms of the main topic of renewable penetration - were to: (1) Compare models and understand why they may give different results to the same question, (2) Improve the rigor and consistency of assumptions used across models, and (3) Evaluate the ability of models to measure the impacts of high renewable-penetration scenarios.

  10. Biosphere Process Model Report

    SciTech Connect (OSTI)

    J. Schmitt

    2000-05-25

    To evaluate the postclosure performance of a potential monitored geologic repository at Yucca Mountain, a Total System Performance Assessment (TSPA) will be conducted. Nine Process Model Reports (PMRs), including this document, are being developed to summarize the technical basis for each of the process models supporting the TSPA model. These reports cover the following areas: (1) Integrated Site Model; (2) Unsaturated Zone Flow and Transport; (3) Near Field Environment; (4) Engineered Barrier System Degradation, Flow, and Transport; (5) Waste Package Degradation; (6) Waste Form Degradation; (7) Saturated Zone Flow and Transport; (8) Biosphere; and (9) Disruptive Events. Analysis/Model Reports (AMRs) contain the more detailed technical information used to support TSPA and the PMRs. The AMRs consists of data, analyses, models, software, and supporting documentation that will be used to defend the applicability of each process model for evaluating the postclosure performance of the potential Yucca Mountain repository system. This documentation will ensure the traceability of information from its source through its ultimate use in the TSPA-Site Recommendation (SR) and in the National Environmental Policy Act (NEPA) analysis processes. The objective of the Biosphere PMR is to summarize (1) the development of the biosphere model, and (2) the Biosphere Dose Conversion Factors (BDCFs) developed for use in TSPA. The Biosphere PMR does not present or summarize estimates of potential radiation doses to human receptors. Dose calculations are performed as part of TSPA and will be presented in the TSPA documentation. The biosphere model is a component of the process to evaluate postclosure repository performance and regulatory compliance for a potential monitored geologic repository at Yucca Mountain, Nevada. The biosphere model describes those exposure pathways in the biosphere by which radionuclides released from a potential repository could reach a human receptor. Collectively, the potential human receptor and exposure pathways form the biosphere model. More detailed technical information and data about potential human receptor groups and the characteristics of exposure pathways have been developed in a series of AMRs and Calculation Reports.

  11. Injection-Molded Long-Fiber Thermoplastic Composites: From Process Modeling to Prediction of Mechanical Properties

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Kunc, Vlastimil; Jin, Xiaoshi; Tucker III, Charles L.; Costa, Franco

    2013-12-18

    This article illustrates the predictive capabilities for long-fiber thermoplastic (LFT) composites that first simulate the injection molding of LFT structures by Autodesk Simulation Moldflow Insight (ASMI) to accurately predict fiber orientation and length distributions in these structures. After validating fiber orientation and length predictions against the experimental data, the predicted results are used by ASMI to compute distributions of elastic properties in the molded structures. In addition, local stress-strain responses and damage accumulation under tensile loading are predicted by an elastic-plastic damage model of EMTA-NLA, a nonlinear analysis tool implemented in ABAQUS via user-subroutines using an incremental Eshelby-Mori-Tanaka approach. Predicted stress-strain responses up to failure and damage accumulations are compared to the experimental results to validate the model.

  12. Radial electric field 3D modeling for wire arrays driving dynamic hohlraums on Z.

    SciTech Connect (OSTI)

    Mock, Raymond Cecil

    2007-06-01

    The anode-cathode structure of the Z-machine wire array results in a higher negative radial electric field (Er) on the wires near the cathode relative to the anode. The magnitude of this field has been shown to anti-correlate with the axial radiation top/bottom symmetry in the DH (Dynamic Hohlraum). Using 3D modeling, the structure of this field is revealed for different wire-array configurations and for progressive mechanical alterations, providing insight for minimizing the negative Er on the wire array in the anode-to-cathode region of the DH. Also, the 3D model is compared to Sasorov's approximation, which describes Er at the surface of the wire in terms of wire-array parameters.

  13. An exploration of measures for comparing measurements with the results from meteorological models for Mexico City

    SciTech Connect (OSTI)

    Williams, M.D.; Brown, M.J.

    1995-12-31

    Los Alamos National Laboratory and Instituto Mexicano del Petroleo have completed a joint study of options for improving air quality in Mexico City. We used a three-dimensional, prognostic, higher-order turbulence model for atmospheric circulation (HOTMAC) to treat domains that include an urbanized area. We tested the model against routine measurements and those of a major field program. During the field program, measurements included: (1) lidar measurements of aerosol transport and dispersion, (2) aircraft measurements of winds, turbulence, and chemical species aloft, (3) aircraft measurements of skin temperatures, and (4) Tethersonde measurements of winds and ozone. We made both graphical and statistical comparisons and we have reported some of the comparisons to provide insight into the meaning of statistical parameters including the index of agreement.

  14. GX-Means: A model-based divide and merge algorithm for geospatial image clustering

    SciTech Connect (OSTI)

    Vatsavai, Raju; Symons, Christopher T; Chandola, Varun; Jun, Goo

    2011-01-01

    One of the practical issues in clustering is the specification of the appropriate number of clusters, which is not obvious when analyzing geospatial datasets, partly because they are huge (both in size and spatial extent) and high dimensional. In this paper we present a computationally efficient model-based split and merge clustering algorithm that incrementally finds model parameters and the number of clusters. Additionally, we attempt to provide insights into this problem and other data mining challenges that are encountered when clustering geospatial data. The basic algorithm we present is similar to the G-means and X-means algorithms; however, our proposed approach avoids certain limitations of these well-known clustering algorithms that are pertinent when dealing with geospatial data. We compare the performance of our approach with the G-means and X-means algorithms. Experimental evaluation on simulated data and on multispectral and hyperspectral remotely sensed image data demonstrates the effectiveness of our algorithm.

  15. Integrated Modeling and Decision-Support System for Water Management in the Puget Sound Basin: Snow Caps to White Caps

    SciTech Connect (OSTI)

    Copping, Andrea E.; Yang, Zhaoqing; Voisin, Nathalie; Richey, Jeff; Wang, Taiping; Taira, Randal Y.; Constans, Michael; Wigmosta, Mark S.; Van Cleve, Frances B.; Tesfa, Teklu K.

    2013-12-31

    Final Report for the EPA-sponsored project Snow Caps to White Caps that provides data products and insight for water resource managers to support their predictions and management actions to address future changes in water resources (fresh and marine) in the Puget Sound basin. This report details the efforts of a team of scientists and engineers from Pacific Northwest National Laboratory (PNNL) and the University of Washington (UW) to examine the movement of water in the Snohomish Basin, within the watershed and the estuary, under present and future conditions, using a set of linked numerical models.

  16. Canister Model, Systems Analysis

    Energy Science and Technology Software Center (OSTI)

    1993-09-29

    This packges provides a computer simulation of a systems model for packaging nuclear waste and spent nuclear fuel in canisters. The canister model calculates overall programmatic cost, number of canisters, and fuel and waste inventories for the Idaho Chemical Processing Plant (other initial conditions can be entered).

  17. XAFS Model Compound Library

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Newville, Matthew

    The XAFS Model Compound Library contains XAFS data on model compounds. The term "model" compounds refers to compounds of homogeneous and well-known crystallographic or molecular structure. Each data file in this library has an associated atoms.inp file that can be converted to a feff.inp file using the program ATOMS. (See the related Searchable Atoms.inp Archive at http://cars9.uchicago.edu/~newville/adb/) This Library exists because XAFS data on model compounds is useful for several reasons, including comparing to unknown data for "fingerprinting" and testing calculations and analysis methods. The collection here is currently limited, but is growing. The focus to date has been on inorganic compounds and minerals of interest to the geochemical community. [Copied, with editing, from http://cars9.uchicago.edu/~newville/ModelLib/

  18. Criticality Model Report

    SciTech Connect (OSTI)

    J.M. Scaglione

    2003-03-12

    The purpose of the ''Criticality Model Report'' is to validate the MCNP (CRWMS M&O 1998h) code's ability to accurately predict the effective neutron multiplication factor (k{sub eff}) for a range of conditions spanned by various critical configurations representative of the potential configurations commercial reactor assemblies stored in a waste package may take. Results of this work are an indication of the accuracy of MCNP for calculating eigenvalues, which will be used as input for criticality analyses for spent nuclear fuel (SNF) storage at the proposed Monitored Geologic Repository. The scope of this report is to document the development and validation of the criticality model. The scope of the criticality model is only applicable to commercial pressurized water reactor fuel. Valid ranges are established as part of the validation of the criticality model. This model activity follows the description in BSC (2002a).

  19. Integrated Environmental Control Model

    Energy Science and Technology Software Center (OSTI)

    1999-09-03

    IECM is a powerful multimedia engineering software program for simulating an integrated coal-fired power plant. It provides a capability to model various conventional and advanced processes for controlling air pollutant emissions from coal-fired power plants before, during, or after combustion. The principal purpose of the model is to calculate the performance, emissions, and cost of power plant configurations employing alternative environmental control methods. The model consists of various control technology modules, which may be integratedmore » into a complete utility plant in any desired combination. In contrast to conventional deterministic models, the IECM offers the unique capability to assign probabilistic values to all model input parameters, and to obtain probabilistic outputs in the form of cumulative distribution functions indicating the likelihood of dofferent costs and performance results. A Graphical Use Interface (GUI) facilitates the configuration of the technologies, entry of data, and retrieval of results.« less

  20. VENTILATION MODEL REPORT

    SciTech Connect (OSTI)

    V. Chipman

    2002-10-31

    The purpose of the Ventilation Model is to simulate the heat transfer processes in and around waste emplacement drifts during periods of forced ventilation. The model evaluates the effects of emplacement drift ventilation on the thermal conditions in the emplacement drifts and surrounding rock mass, and calculates the heat removal by ventilation as a measure of the viability of ventilation to delay the onset of peak repository temperature and reduce its magnitude. The heat removal by ventilation is temporally and spatially dependent, and is expressed as the fraction of heat carried away by the ventilation air compared to the fraction of heat produced by radionuclide decay. One minus the heat removal is called the wall heat fraction, or the remaining amount of heat that is transferred via conduction to the surrounding rock mass. Downstream models, such as the ''Multiscale Thermohydrologic Model'' (BSC 2001), use the wall heat fractions as outputted from the Ventilation Model to initialize their postclosure analyses.

  1. Varicella infection modeling.

    SciTech Connect (OSTI)

    Jones, Katherine A.; Finley, Patrick D.; Moore, Thomas W.; Nozick, Linda Karen; Martin, Nathaniel; Bandlow, Alisa; Detry, Richard Joseph; Evans, Leland B.; Berger, Taylor Eugen

    2013-09-01

    Infectious diseases can spread rapidly through healthcare facilities, resulting in widespread illness among vulnerable patients. Computational models of disease spread are useful for evaluating mitigation strategies under different scenarios. This report describes two infectious disease models built for the US Department of Veteran Affairs (VA) motivated by a Varicella outbreak in a VA facility. The first model simulates disease spread within a notional contact network representing staff and patients. Several interventions, along with initial infection counts and intervention delay, were evaluated for effectiveness at preventing disease spread. The second model adds staff categories, location, scheduling, and variable contact rates to improve resolution. This model achieved more accurate infection counts and enabled a more rigorous evaluation of comparative effectiveness of interventions.

  2. An Evaluation of Parametric and Nonparametric Models of Fish Population Response.

    SciTech Connect (OSTI)

    Haas, Timothy C.; Peterson, James T.; Lee, Danny C.

    1999-11-01

    Predicting the distribution or status of animal populations at large scales often requires the use of broad-scale information describing landforms, climate, vegetation, etc. These data, however, often consist of mixtures of continuous and categorical covariates and nonmultiplicative interactions among covariates, complicating statistical analyses. Using data from the interior Columbia River Basin, USA, we compared four methods for predicting the distribution of seven salmonid taxa using landscape information. Subwatersheds (mean size, 7800 ha) were characterized using a set of 12 covariates describing physiography, vegetation, and current land-use. The techniques included generalized logit modeling, classification trees, a nearest neighbor technique, and a modular neural network. We evaluated model performance using out-of-sample prediction accuracy via leave-one-out cross-validation and introduce a computer-intensive Monte Carlo hypothesis testing approach for examining the statistical significance of landscape covariates with the non-parametric methods. We found the modular neural network and the nearest-neighbor techniques to be the most accurate, but were difficult to summarize in ways that provided ecological insight. The modular neural network also required the most extensive computer resources for model fitting and hypothesis testing. The generalized logit models were readily interpretable, but were the least accurate, possibly due to nonlinear relationships and nonmultiplicative interactions among covariates. Substantial overlap among the statistically significant (P<0.05) covariates for each method suggested that each is capable of detecting similar relationships between responses and covariates. Consequently, we believe that employing one or more methods may provide greater biological insight without sacrificing prediction accuracy.

  3. Water Constraints in an Electric Sector Capacity Expansion Model

    SciTech Connect (OSTI)

    Macknick, Jordan; Cohen, Stuart; Newmark, Robin; Martinez, Andrew; Sullivan, Patrick; Tidwell, Vince

    2015-07-17

    This analysis provides a description of the first U.S. national electricity capacity expansion model to incorporate water resource availability and costs as a constraint for the future development of the electricity sector. The Regional Energy Deployment System (ReEDS) model was modified to incorporate water resource availability constraints and costs in each of its 134 Balancing Area (BA) regions along with differences in costs and efficiencies of cooling systems. Water resource availability and cost data are from recently completed research at Sandia National Laboratories (Tidwell et al. 2013b). Scenarios analyzed include a business-as-usual 3 This report is available at no cost from the National Renewable Energy Laboratory (NREL) at www.nrel.gov/publications. scenario without water constraints as well as four scenarios that include water constraints and allow for different cooling systems and types of water resources to be utilized. This analysis provides insight into where water resource constraints could affect the choice, configuration, or location of new electricity technologies.

  4. Electric Water Heater Modeling and Control Strategies for Demand Response

    SciTech Connect (OSTI)

    Diao, Ruisheng; Lu, Shuai; Elizondo, Marcelo A.; Mayhorn, Ebony T.; Zhang, Yu; Samaan, Nader A.

    2012-07-22

    Abstract Demand response (DR) has a great potential to provide balancing services at normal operating conditions and emergency support when a power system is subject to disturbances. Effective control strategies can significantly relieve the balancing burden of conventional generators and reduce investment on generation and transmission expansion. This paper is aimed at modeling electric water heaters (EWH) in households and tests their response to control strategies to implement DR. The open-loop response of EWH to a centralized signal is studied by adjusting temperature settings to provide regulation services; and two types of decentralized controllers are tested to provide frequency support following generator trips. EWH models are included in a simulation platform in DIgSILENT to perform electromechanical simulation, which contains 147 households in a distribution feeder. Simulation results show the dependence of EWH response on water heater usage . These results provide insight suggestions on the need of control strategies to achieve better performance for demand response implementation. Index Terms Centralized control, decentralized control, demand response, electrical water heater, smart grid

  5. Eulerian hydrocode modeling of a dynamic tensile extrusion experiment (u)

    SciTech Connect (OSTI)

    Burkett, Michael W; Clancy, Sean P

    2009-01-01

    Eulerian hydrocode simulations utilizing the Mechanical Threshold Stress flow stress model were performed to provide insight into a dynamic extrusion experiment. The dynamic extrusion response of copper (three different grain sizes) and tantalum spheres were simulated with MESA, an explicit, 2-D Eulerian continuum mechanics hydrocode and compared with experimental data. The experimental data consisted of high-speed images of the extrusion process, recovered extruded samples, and post test metallography. The hydrocode was developed to predict large-strain and high-strain-rate loading problems. Some of the features of the features of MESA include a high-order advection algorithm, a material interface tracking scheme and a van Leer monotonic advection-limiting. The Mechanical Threshold Stress (MTS) model was utilized to evolve the flow stress as a function of strain, strain rate and temperature for copper and tantalum. Plastic strains exceeding 300% were predicted in the extrusion of copper at 400 m/s, while plastic strains exceeding 800% were predicted for Ta. Quantitative comparisons between the predicted and measured deformation topologies and extrusion rate were made. Additionally, predictions of the texture evolution (based upon the deformation rate history and the rigid body rotations experienced by the copper during the extrusion process) were compared with the orientation imaging microscopy measurements. Finally, comparisons between the calculated and measured influence of the initial texture on the dynamic extrusion response of tantalum was performed.

  6. Preliminary time-phased TWRS process model results

    SciTech Connect (OSTI)

    Orme, R.M.

    1995-03-24

    This report documents the first phase of efforts to model the retrieval and processing of Hanford tank waste within the constraints of an assumed tank farm configuration. This time-phased approach simulates a first try at a retrieval sequence, the batching of waste through retrieval facilities, the batching of retrieved waste through enhanced sludge washing, the batching of liquids through pretreatment and low-level waste (LLW) vitrification, and the batching of pretreated solids through high-level waste (HLW) vitrification. The results reflect the outcome of an assumed retrieval sequence that has not been tailored with respect to accepted measures of performance. The batch data, composition variability, and final waste volume projects in this report should be regarded as tentative. Nevertheless, the results provide interesting insights into time-phased processing of the tank waste. Inspection of the composition variability, for example, suggests modifications to the retrieval sequence that will further improve the uniformity of feed to the vitrification facilities. This model will be a valuable tool for evaluating suggested retrieval sequences and establishing a time-phased processing baseline. An official recommendation on tank retrieval sequence will be made in September, 1995.

  7. A Coupled THMC model of FEBEX mock-up test

    SciTech Connect (OSTI)

    Zheng, Liange; Samper, Javier

    2008-09-15

    FEBEX (Full-scale Engineered Barrier EXperiment) is a demonstration and research project for the engineered barrier system (EBS) of a radioactive waste repository in granite. It includes two full-scale heating and hydration tests: the in situ test performed at Grimsel (Switzerland) and a mock-up test operating at CIEMAT facilities in Madrid (Spain). The mock-up test provides valuable insight on thermal, hydrodynamic, mechanical and chemical (THMC) behavior of EBS because its hydration is controlled better than that of in situ test in which the buffer is saturated with water from the surrounding granitic rock. Here we present a coupled THMC model of the mock-up test which accounts for thermal and chemical osmosis and bentonite swelling with a state-surface approach. The THMC model reproduces measured temperature and cumulative water inflow data. It fits also relative humidity data at the outer part of the buffer, but underestimates relative humidities near the heater. Dilution due to hydration and evaporation near the heater are the main processes controlling the concentration of conservative species while surface complexation, mineral dissolution/precipitation and cation exchanges affect significantly reactive species as well. Results of sensitivity analyses to chemical processes show that pH is mostly controlled by surface complexation while dissolved cations concentrations are controlled by cation exchange reactions.

  8. Investigations of swirl flames in a gas turbine model combustor

    SciTech Connect (OSTI)

    Meier, W.; Duan, X.R.; Weigand, P.

    2006-01-01

    The thermochemical states of three swirling CH{sub 4}/air diffusion flames, stabilized in a gas turbine model combustor, were investigated using laser Raman scattering. The flames were operated at different thermal powers and air/fuel ratios and exhibited different flame behavior with respect to flame instabilities. They had previously been characterized with respect to their flame structures, velocity fields, and mean values of temperature, major species concentrations, and mixture fraction. The single-pulse multispecies measurements presented in this article revealed very rapid mixing of fuel and air, accompanied by strong effects of turbulence-chemistry interactions in the form of local flame extinction and ignition delay. Flame stabilization is accomplished mainly by hot and relatively fuel-rich combustion products, which are transported back to the flame root within an inner recirculation zone. The flames are not attached to the fuel nozzle, and are stabilized approximately 10 mm above the fuel nozzle, where fuel and air are partially premixed before ignition. The mixing and reaction progress in this area are discussed in detail. The flames are short (<50 mm), especially that exhibiting thermoacoustic oscillations, and reach a thermochemical state close to adiabatic equilibrium at the flame tip. The main goals of this article are to outline results that yield deeper insight into the combustion of gas turbine flames and to establish an experimental database for the validation of numerical models.

  9. SPAR Model Structural Efficiencies

    SciTech Connect (OSTI)

    John Schroeder; Dan Henry

    2013-04-01

    The Nuclear Regulatory Commission (NRC) and the Electric Power Research Institute (EPRI) are supporting initiatives aimed at improving the quality of probabilistic risk assessments (PRAs). Included in these initiatives are the resolution of key technical issues that are have been judged to have the most significant influence on the baseline core damage frequency of the NRC’s Standardized Plant Analysis Risk (SPAR) models and licensee PRA models. Previous work addressed issues associated with support system initiating event analysis and loss of off-site power/station blackout analysis. The key technical issues were: • Development of a standard methodology and implementation of support system initiating events • Treatment of loss of offsite power • Development of standard approach for emergency core cooling following containment failure Some of the related issues were not fully resolved. This project continues the effort to resolve outstanding issues. The work scope was intended to include substantial collaboration with EPRI; however, EPRI has had other higher priority initiatives to support. Therefore this project has addressed SPAR modeling issues. The issues addressed are • SPAR model transparency • Common cause failure modeling deficiencies and approaches • Ac and dc modeling deficiencies and approaches • Instrumentation and control system modeling deficiencies and approaches

  10. Sandia Material Model Driver

    Energy Science and Technology Software Center (OSTI)

    2005-09-28

    The Sandia Material Model Driver (MMD) software package allows users to run material models from a variety of different Finite Element Model (FEM) codes in a standalone fashion, independent of the host codes. The MMD software is designed to be run on a variety of different operating system platforms as a console application. Initial development efforts have resulted in a package that has been shown to be fast, convenient, and easy to use, with substantialmore » growth potential.« less

  11. Modeling EERE Deployment Programs

    SciTech Connect (OSTI)

    Cort, Katherine A.; Hostick, Donna J.; Belzer, David B.; Livingston, Olga V.

    2007-11-08

    The purpose of this report is to compile information and conclusions gathered as part of three separate tasks undertaken as part of the overall project, “Modeling EERE Deployment Programs,” sponsored by the Planning, Analysis, and Evaluation office within the Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE). The purpose of the project was to identify and characterize the modeling of deployment programs within the EERE Technology Development (TD) programs, address improvements to modeling in the near term, and note gaps in knowledge where future research is needed.

  12. Electrical modeling of semiconductor bridge (SCB) BNCP detonators with electrochemical capacitor firing sets

    SciTech Connect (OSTI)

    Marx, K.D.; Ingersoll, D.; Bickes, R.W. Jr.

    1998-11-01

    In this paper the authors describe computer models that simulate the electrical characteristics and hence, the firing characteristics and performance of a semiconductor bridge (SCB) detonator for the initiation of BNCP [tetraammine-cis-bis (5-nitro-2H-tetrazolato-N{sup 2}) cobalt(III) perchlorate]. The electrical data and resultant models provide new insights into the fundamental behavior of SCB detonators, particularly with respect to the initiation mechanism and the interaction of the explosive powder with the SCB. One model developed, the Thermal Feedback Model, considers the total energy budget for the system, including the time evolution of the energy delivered to the powder by the electrical circuit, as well as that released by the ignition and subsequent chemical reaction of the powder. The authors also present data obtained using a new low-voltage firing set which employed an advanced electrochemical capacitor having a nominal capacitance of 350,000 {micro}F at 9 V, the maximum voltage rating for this particular device. A model for this firing set and detonator was developed by making measurements of the intrinsic capacitance and equivalent series resistance (ESR < 10 m{Omega}) of a single device. This model was then used to predict the behavior of BNCP SCB detonators fired alone, as well as in a multishot, parallel-string configuration using a firing set composed of either a single 9 V electrochemical capacitor or two of the capacitors wired in series and charged to 18 V.

  13. Mathematical approaches for complexity/predictivity trade-offs in complex system models : LDRD final report.

    SciTech Connect (OSTI)

    Goldsby, Michael E.; Mayo, Jackson R.; Bhattacharyya, Arnab; Armstrong, Robert C.; Vanderveen, Keith

    2008-09-01

    The goal of this research was to examine foundational methods, both computational and theoretical, that can improve the veracity of entity-based complex system models and increase confidence in their predictions for emergent behavior. The strategy was to seek insight and guidance from simplified yet realistic models, such as cellular automata and Boolean networks, whose properties can be generalized to production entity-based simulations. We have explored the usefulness of renormalization-group methods for finding reduced models of such idealized complex systems. We have prototyped representative models that are both tractable and relevant to Sandia mission applications, and quantified the effect of computational renormalization on the predictive accuracy of these models, finding good predictivity from renormalized versions of cellular automata and Boolean networks. Furthermore, we have theoretically analyzed the robustness properties of certain Boolean networks, relevant for characterizing organic behavior, and obtained precise mathematical constraints on systems that are robust to failures. In combination, our results provide important guidance for more rigorous construction of entity-based models, which currently are often devised in an ad-hoc manner. Our results can also help in designing complex systems with the goal of predictable behavior, e.g., for cybersecurity.

  14. Transcriptome analysis of the human T lymphocyte cell line Jurkat and human peripheral blood mononuclear cells exposed to deoxynivalenol (DON): New mechanistic insights

    SciTech Connect (OSTI)

    Katika, Madhumohan R.; Department of Health Risk Analysis and Toxicology, Maastricht University; Netherlands Toxicogenomics Centre ; Hendriksen, Peter J.M.; Netherlands Toxicogenomics Centre ; Shao, Jia; Department of Health Risk Analysis and Toxicology, Maastricht University; Netherlands Toxicogenomics Centre ; Loveren, Henk van; National Institute for Public Health and the Environment , Bilthoven; Netherlands Toxicogenomics Centre ; Peijnenburg, Ad; Netherlands Toxicogenomics Centre

    2012-10-01

    Deoxynivalenol (DON) or vomitoxin is a commonly encountered type-B trichothecene mycotoxin, produced by Fusarium species predominantly found in cereals and grains. DON is known to exert toxic effects on the gastrointestinal, reproductive and neuroendocrine systems, and particularly on the immune system. Depending on dose and exposure time, it can either stimulate or suppress immune function. The main objective of this study was to obtain a deeper insight into DON-induced effects on lymphoid cells. For this, we exposed the human T-lymphocyte cell line Jurkat and human peripheral blood mononuclear cells (PBMCs) to various concentrations of DON for various times and examined gene expression changes by DNA microarray analysis. Jurkat cells were exposed to 0.25 and 0.5 ?M DON for 3, 6 and 24 h. Biological interpretation of the microarray data indicated that DON affects various processes in these cells: It upregulates genes involved in ribosome structure and function, RNA/protein synthesis and processing, endoplasmic reticulum (ER) stress, calcium-mediated signaling, mitochondrial function, oxidative stress, the NFAT and NF-?B/TNF-? pathways, T cell activation and apoptosis. The effects of DON on the expression of genes involved in ER stress, NFAT activation and apoptosis were confirmed by qRT-PCR. Other biochemical experiments confirmed that DON activates calcium-dependent proteins such as calcineurin and M-calpain that are known to be involved in T cell activation and apoptosis. Induction of T cell activation was also confirmed by demonstrating that DON activates NFATC1 and induces its translocation from the cytoplasm to the nucleus. For the gene expression profiling of PBMCs, cells were exposed to 2 and 4 ?M DON for 6 and 24 h. Comparison of the Jurkat microarray data with those obtained with PBMCs showed that most of the processes affected by DON in the Jurkat cell line were also affected in the PBMCs. -- Highlights: ? The human T cell line Jurkat and human PBMCs were exposed to DON. ? Whole-genome microarray experiments were performed. ? Microarray data indicates that DON affects ribosome and RNA/protein synthesis. ? DON treatment induces ER stress, calcium mediated signaling, NFAT and NF-?B. ? Exposure to DON induces T cell activation, oxidative stress and apoptosis.

  15. Battery Life Predictive Model

    Energy Science and Technology Software Center (OSTI)

    2009-12-31

    The Software consists of a model used to predict battery capacity fade and resistance growth for arbitrary cycling and temperature profiles. It allows the user to extrapolate from experimental data to predict actual life cycle.

  16. HTL Model Development

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    1.3.4.100 HTL Model Development MARCH 24, 2015 ALGAE Sue Jones Yunhua Zhu, Lesley Snowden-Swan, Dan Anderson, Rich Hallen, Karl Albrecht, Doug Elliott, Andy Schmidt Pacific ...

  17. Model Wind Ordinance

    Broader source: Energy.gov [DOE]

    In July, 2008 the North Carolina Wind Working Group, a coalition of state government, non-profit and wind industry organizations, published a model wind ordinance to provide guidance for...

  18. HyPRO Model

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    static model based on Microsoft Excel and MatLab platforms, and links sub-modules of ... Analysis website (for downloading), but users must have Matlab for computing purposes.

  19. HOMER® Energy Modeling Software

    Energy Science and Technology Software Center (OSTI)

    2000-12-31

    The HOMER® energy modeling software is a tool for designing and analyzing hybrid power systems, which contain a mix of conventional generators, cogeneration, wind turbines, solar photovoltaic, hydropower, batteries, fuel cells, hydropower, biomass and other inputs.

  20. Refining climate models

    SciTech Connect (OSTI)

    Warren, Jeff; Iversen, Colleen; Brooks, Jonathan; Ricciuto, Daniel

    2012-10-31

    Using dogwood trees, Oak Ridge National Laboratory researchers are gaining a better understanding of the role photosynthesis and respiration play in the atmospheric carbon dioxide cycle. Their findings will aid computer modelers in improving the accuracy of climate simulations.

  1. Renewable Model Documentation

    Gasoline and Diesel Fuel Update (EIA)

    sites is calculated by constructing a model of a representative 100-acre by 50-feet deep landfill site and by applying methane emission factors for high, low, and very low...

  2. Refining climate models

    ScienceCinema (OSTI)

    Warren, Jeff; Iversen, Colleen; Brooks, Jonathan; Ricciuto, Daniel

    2014-06-26

    Using dogwood trees, Oak Ridge National Laboratory researchers are gaining a better understanding of the role photosynthesis and respiration play in the atmospheric carbon dioxide cycle. Their findings will aid computer modelers in improving the accuracy of climate simulations.

  3. Models and Datasets

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    iteration by iteration. RevSim is an Excel 2010 based model. Much of the logic is VBA code (Visual Basic for Applications); the user does not need to know VBA to run the...

  4. Community Atmosphere Model

    Energy Science and Technology Software Center (OSTI)

    2004-10-18

    The Community Atmosphere Model (CAM) is an atmospheric general circulation model that solves equations for atmospheric dynamics and physics. CAM is an outgrowth of the Community Climate Model at the National Center for Atmospheric Research (NCAR) and was developed as a joint collaborative effort between NCAR and several DOE laboratories, including LLNL. CAM contains several alternative approaches for advancing the atmospheric dynamics. One of these approaches uses a finite-volume method originally developed by personnel atmore » NASNGSFC, We have developed a scalable version of the finite-volume solver for massively parallel computing systems. FV-CAM is meant to be used in conjunction with the Community Atmosphere Model. It is not stand-alone.« less

  5. Customer Prepay Impact Model

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Instructions for Use Inputs 1. To use this model, you will need to unprotect the workbook, by going to Select "Unprotect Workbook", and enter the password "bpa". 2. The Input...

  6. Model WC-18000

    Office of Legacy Management (LM)

    Model WC-18000 by NuPac . VOLUME REDUCTION means ravings in transportation and burial. l AIR FILTRATION SYSTEM l 18000 lb. COMPACTION 0 ELECTRO-MECHANICAL OPERATION l OVER 20 UNITS ...

  7. Enterprise Risk Management Model

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Model The Enterprise Risk Management (ERM) Model is a system used to analyze the cost and benefit of addressing risks inherent in the work performed by the Department of Energy. This system measures risk using a combination of qualitative and quantitative methods to set a standard method for analyzing risk across the many functions within the department. Risks generally fall within five categories regardless ofthe subject matter ofthe subsystem. These categories are (1) risks to people, (2)

  8. Market Allocation (MARKAL) Model

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    MARket ALlocation (MARKAL) Model (International Energy Agency) Objectives Integrates hydrogen production, delivery and vehicle components for cost-benefit analysis and policy analysis and determines a market equilibrium solution. Key Attributes & Strengths Analysis is conducted in the context of overall U.S. energy supply and demand. The model incorporates learning curves and scale economies for cost analysis, and identifies major barriers to the market penetration of alternative vehicle

  9. integrated-transportation-models

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Training Archive Integrated Transportation Models Workshop at ITM 2012 April 29, 2012 Hyatt Regency Tampa Hosted by: The Transportation Research and Analysis Computing Center at Argonne National Laboratory This email address is being protected from spambots. You need JavaScript enabled to view it. The aim of the workshop was to provide an opportunity for researchers and practitioners to discuss recent research results that can support a wider application of integrated transportation models,

  10. OCH Strap Model Test

    SciTech Connect (OSTI)

    Weber, K.; /Fermilab

    1987-08-26

    The OCH Model was stacked using the appropriate spacers between each absorber plate. Steel bars measuring 3-inch wide by 1/4-inch thick were welded, using 1/8-inch fillet weld, along all the corner edges, except the outer radius edges. On the outer radius, the straps were bolted to the end plates and to plates 9 and 17. The straps on the outer radius were also set in towards the center by approximately 3-inches. The spacers were then knocked out. Twelve strain gauges were mounted on the model. See figure 1 and the OCH strap Model log book for locations. Each rosette was centered in the gap between two absorber plates. The finite element plate model can predict the primary deformations of the OH module in both the cantilever and crushing modes to within 11% of the measured values. The primary stresses away from the support plate for the cantilever mode can be predicted to within 13% by this model. Near the support plate where large shear stresses exists, ANSYS will overpredict the measured stresses substantially. This is probably due to the models inherent inability to allow for shear stress concentrations at the welds. The same over-prediction was seen in the side straps during the OH crush test comparison and is probably attributable to the high shear force in this mode. The simple finite element plate model will provide suitable model of OH module stiffness for use in the analysis of the module assembly. The calculation of shear stresses can be improved by applying the ANSYS calculated inter-element forces to traditional weld strength calculations

  11. Theory Modeling and Simulation

    SciTech Connect (OSTI)

    Shlachter, Jack

    2012-08-23

    Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

  12. WEC Model Development at Sandia

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    2C Marine and Hydrokinetic Instrumentation, Measurement & Computer Modeling Workshop - Broomfield, CO July 9 th , 2012 Wave Energy Converter Model Development at Sandia Outline  Overview of SNL's WEC Modeling Activities * Wave Energy Development Roadmap * MHK Reference Models - Diana Bull * WEC Model Tool Development - Kelley Ruehl Reference Models and SNL Array Modeling presented in next session Wave Energy Development Roadmap Overall Goal and Motivation  Goal: Develop a suggested

  13. Use of a dynamic simulation model to understand nitrogen cycling in the middle Rio Grande, NM.

    SciTech Connect (OSTI)

    Meixner, Tom; Tidwell, Vincent Carroll; Oelsner, Gretchen; Brooks, Paul; Roach, Jesse D.

    2008-08-01

    Water quality often limits the potential uses of scarce water resources in semiarid and arid regions. To best manage water quality one must understand the sources and sinks of both solutes and water to the river system. Nutrient concentration patterns can identify source and sink locations, but cannot always determine biotic processes that affect nutrient concentrations. Modeling tools can provide insight into these large-scale processes. To address questions about large-scale nitrogen removal in the Middle Rio Grande, NM, we created a system dynamics nitrate model using an existing integrated surface water--groundwater model of the region to evaluate our conceptual models of uptake and denitrification as potential nitrate removal mechanisms. We modeled denitrification in groundwater as a first-order process dependent only on concentration and used a 5% denitrification rate. Uptake was assumed to be proportional to transpiration and was modeled as a percentage of the evapotranspiration calculated within the model multiplied by the nitrate concentration in the water being transpired. We modeled riparian uptake as 90% and agricultural uptake as 50% of the respective evapotranspiration rates. Using these removal rates, our model results suggest that riparian uptake, agricultural uptake and denitrification in groundwater are all needed to produce the observed nitrate concentrations in the groundwater, conveyance channels, and river as well as the seasonal concentration patterns. The model results indicate that a total of 497 metric tons of nitrate-N are removed from the Middle Rio Grande annually. Where river nitrate concentrations are low and there are no large nitrate sources, nitrate behaves nearly conservatively and riparian and agricultural uptake are the most important removal mechanisms. Downstream of a large wastewater nitrate source, denitrification and agricultural uptake were responsible for approximately 90% of the nitrogen removal.

  14. Building Simulation Modelers are we big-data ready?

    SciTech Connect (OSTI)

    Sanyal, Jibonananda; New, Joshua Ryan

    2014-01-01

    Recent advances in computing and sensor technologies have pushed the amount of data we collect or generate to limits previously unheard of. Sub-minute resolution data from dozens of channels is becoming increasingly common and is expected to increase with the prevalence of non-intrusive load monitoring. Experts are running larger building simulation experiments and are faced with an increasingly complex data set to analyze and derive meaningful insight. This paper focuses on the data management challenges that building modeling experts may face in data collected from a large array of sensors, or generated from running a large number of building energy/performance simulations. The paper highlights the technical difficulties that were encountered and overcome in order to run 3.5 million EnergyPlus simulations on supercomputers and generating over 200 TBs of simulation output. This extreme case involved development of technologies and insights that will be beneficial to modelers in the immediate future. The paper discusses different database technologies (including relational databases, columnar storage, and schema-less Hadoop) in order to contrast the advantages and disadvantages of employing each for storage of EnergyPlus output. Scalability, analysis requirements, and the adaptability of these database technologies are discussed. Additionally, unique attributes of EnergyPlus output are highlighted which make data-entry non-trivial for multiple simulations. Practical experience regarding cost-effective strategies for big-data storage is provided. The paper also discusses network performance issues when transferring large amounts of data across a network to different computing devices. Practical issues involving lag, bandwidth, and methods for synchronizing or transferring logical portions of the data are presented. A cornerstone of big-data is its use for analytics; data is useless unless information can be meaningfully derived from it. In addition to technical aspects of managing big data, the paper details design of experiments in anticipation of large volumes of data. The cost of re-reading output into an analysis program is elaborated and analysis techniques that perform analysis in-situ with the simulations as they are run are discussed. The paper concludes with an example and elaboration of the tipping point where it becomes more expensive to store the output than re-running a set of simulations.

  15. Short-term energy outlook. Quarterly projections, second quarter 1996

    SciTech Connect (OSTI)

    1996-04-01

    The Energy Information Administration prepares quarterly, short-term energy supply, demand, and price projections. The forecasts in this issue cover the second quarter of 1996 through the fourth quarter of 1997. Changes to macroeconomic measures by the Bureau of Economic Analysis have been incorporated into the STIFS model used.

  16. Multiscale Thermohydrologic Model

    SciTech Connect (OSTI)

    T. Buscheck

    2004-10-12

    The purpose of the multiscale thermohydrologic model (MSTHM) is to predict the possible range of thermal-hydrologic conditions, resulting from uncertainty and variability, in the repository emplacement drifts, including the invert, and in the adjoining host rock for the repository at Yucca Mountain. Thus, the goal is to predict the range of possible thermal-hydrologic conditions across the repository; this is quite different from predicting a single expected thermal-hydrologic response. The MSTHM calculates the following thermal-hydrologic parameters: temperature, relative humidity, liquid-phase saturation, evaporation rate, air-mass fraction, gas-phase pressure, capillary pressure, and liquid- and gas-phase fluxes (Table 1-1). These thermal-hydrologic parameters are required to support ''Total System Performance Assessment (TSPA) Model/Analysis for the License Application'' (BSC 2004 [DIRS 168504]). The thermal-hydrologic parameters are determined as a function of position along each of the emplacement drifts and as a function of waste package type. These parameters are determined at various reference locations within the emplacement drifts, including the waste package and drip-shield surfaces and in the invert. The parameters are also determined at various defined locations in the adjoining host rock. The MSTHM uses data obtained from the data tracking numbers (DTNs) listed in Table 4.1-1. The majority of those DTNs were generated from the following analyses and model reports: (1) ''UZ Flow Model and Submodels'' (BSC 2004 [DIRS 169861]); (2) ''Development of Numerical Grids for UZ Flow and Transport Modeling'' (BSC 2004); (3) ''Calibrated Properties Model'' (BSC 2004 [DIRS 169857]); (4) ''Thermal Conductivity of the Potential Repository Horizon'' (BSC 2004 [DIRS 169854]); (5) ''Thermal Conductivity of the Non-Repository Lithostratigraphic Layers'' (BSC 2004 [DIRS 170033]); (6) ''Ventilation Model and Analysis Report'' (BSC 2004 [DIRS 169862]); (7) ''Heat Capacity Analysis Report'' (BSC 2004 [DIRS 170003]).

  17. Generic CSP Performance Model for NREL's System Advisor Model: Preprint

    SciTech Connect (OSTI)

    Wagner, M. J.; Zhu, G.

    2011-08-01

    The suite of concentrating solar power (CSP) modeling tools in NREL's System Advisor Model (SAM) includes technology performance models for parabolic troughs, power towers, and dish-Stirling systems. Each model provides the user with unique capabilities that are catered to typical design considerations seen in each technology. Since the scope of the various models is generally limited to common plant configurations, new CSP technologies, component geometries, and subsystem combinations can be difficult to model directly in the existing SAM technology models. To overcome the limitations imposed by representative CSP technology models, NREL has developed a 'Generic Solar System' (GSS) performance model for use in SAM. This paper discusses the formulation and performance considerations included in this model and verifies the model by comparing its results with more detailed models.

  18. Models for geothermal wells

    SciTech Connect (OSTI)

    Michaelides, E.E.

    1980-06-01

    The problem of two-phase flow pressure loss is examined in order to give an answer to the problem of determination of the wellhead conditions. For this purpose two models have been developed, the first based on the pattern structure of the flow and the second on the mixing length theory. The void fraction correlations and the transition conditions are presented in the first model as a means of estimating the pressure loss. Heat losses, and the effect of impurities are examined in detail. An expression for the critical flow conditions is also derived. The model is used to predict the available power at the wellhead under various conditions and an answer to the problem of well pumping is given. For the second model an outline of the mixing length theory and the boundary layer coordinates is given; a density distribution in the geothermal well is assumed and the equations for the pressure loss are derived by means of the entropy production function. Finally a comparison of the two models is made and their predictive power is tested against known well data. A brief comparison with the Denver Research Institute is also made.

  19. Climate Model Output Rewriter

    Energy Science and Technology Software Center (OSTI)

    2004-06-21

    CMOR comprises a set of FORTRAN 90 dunctions that can be used to produce CF-compliant netCDF files. The structure of the files created by CMOR and the metadata they contain fulfill the requirements of many of the climate community’s standard model experiments (which are referred to here as "MIPS", which stands for "model intercomparison project", including, for example, AMIP, CMIP, CFMIP, PMIP, APE, and IPCC scenario runs), CMOR was not designed to serve as anmore » all-purpose wfiter of CF-compliant netCDF files, but simply to reduce the effort required to prepare and manage MIP data. Although MIPs encourage systematic analysis of results across models, this is only easy to do if the model output is written in a common format with files structured similarly and with sufficient metadata uniformly stored according to a common standard. Individual modeling groups store their data in different ways. but if a group can read its own data with FORTRAN, then it should easily be able to transform the data, using CMOR, into the common format required by the MIPs, The adoption of CMOR as a standard code for exchanging climate data will facilitate participation in MIPs because after learning how to satisfy the output requirements of one MIP, it will be easy to prepare output for the other MIPs.« less

  20. Turning Bayesian model averaging into Bayesian model combination...

    Office of Scientific and Technical Information (OSTI)

    Title: Turning Bayesian model averaging into Bayesian model combination Authors: Carroll, James 1 ; Monteith, Kristine 2 ; Seppi, Kevin 2 ; Martinez, Tony 2 + Show Author ...