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Sample records for multi-scale modeling framework

  1. Evaluation of the Multi-scale Modeling Framework Using Data from...

    Office of Scientific and Technical Information (OSTI)

    Unfortunately, the traditional parametric approach of diagnosing cloud and radiation properties for gridcells that are tens to hundreds kilometers across from large-scale model ...

  2. Multi-scale framework for the accelerated design of high-efficiency...

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

    Multi-scale framework for the accelerated design of high-efficiency organic photovoltaic cells Organic and hybrid organicinorganic solar cells (OSC) offer a promising low-cost...

  3. Sustainable Manufacturing via Multi-Scale, Physics-Based Process...

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

    Sustainable Manufacturing via Multi-Scale, Physics-Based Process Modeling and ... design framework enabled by multi-scale, physics-based process models. ...

  4. Moist multi-scale models for the hurricane embryo

    SciTech Connect (OSTI)

    Majda, Andrew J.; Xing, Yulong; Mohammadian, Majid

    2010-01-01

    Determining the finite-amplitude preconditioned states in the hurricane embryo, which lead to tropical cyclogenesis, is a central issue in contemporary meteorology. In the embryo there is competition between different preconditioning mechanisms involving hydrodynamics and moist thermodynamics, which can lead to cyclogenesis. Here systematic asymptotic methods from applied mathematics are utilized to develop new simplified moist multi-scale models starting from the moist anelastic equations. Three interesting multi-scale models emerge in the analysis. The balanced mesoscale vortex (BMV) dynamics and the microscale balanced hot tower (BHT) dynamics involve simplified balanced equations without gravity waves for vertical vorticity amplification due to moist heat sources and incorporate nonlinear advective fluxes across scales. The BMV model is the central one for tropical cyclogenesis in the embryo. The moist mesoscale wave (MMW) dynamics involves simplified equations for mesoscale moisture fluctuations, as well as linear hydrostatic waves driven by heat sources from moisture and eddy flux divergences. A simplified cloud physics model for deep convection is introduced here and used to study moist axisymmetric plumes in the BHT model. A simple application in periodic geometry involving the effects of mesoscale vertical shear and moist microscale hot towers on vortex amplification is developed here to illustrate features of the coupled multi-scale models. These results illustrate the use of these models in isolating key mechanisms in the embryo in a simplified content.

  5. Multi-Scale Multi-Dimensional Ion Battery Performance Model

    Energy Science and Technology Software Center (OSTI)

    2007-05-07

    The Multi-Scale Multi-Dimensional (MSMD) Lithium Ion Battery Model allows for computer prediction and engineering optimization of thermal, electrical, and electrochemical performance of lithium ion cells with realistic geometries. The model introduces separate simulation domains for different scale physics, achieving much higher computational efficiency compared to the single domain approach. It solves a one dimensional electrochemistry model in a micro sub-grid system, and captures the impacts of macro-scale battery design factors on cell performance and materialmore » usage by solving cell-level electron and heat transports in a macro grid system.« less

  6. Science based integrated approach to advanced nuclear fuel development - integrated multi-scale multi-physics hierarchical modeling and simulation framework Part III: cladding

    SciTech Connect (OSTI)

    Tome, Carlos N; Caro, J A; Lebensohn, R A; Unal, Cetin; Arsenlis, A; Marian, J; Pasamehmetoglu, K

    2010-01-01

    Advancing the performance of Light Water Reactors, Advanced Nuclear Fuel Cycles, and Advanced Reactors, such as the Next Generation Nuclear Power Plants, requires enhancing our fundamental understanding of fuel and materials behavior under irradiation. The capability to accurately model the nuclear fuel systems to develop predictive tools is critical. Not only are fabrication and performance models needed to understand specific aspects of the nuclear fuel, fully coupled fuel simulation codes are required to achieve licensing of specific nuclear fuel designs for operation. The backbone of these codes, models, and simulations is a fundamental understanding and predictive capability for simulating the phase and microstructural behavior of the nuclear fuel system materials and matrices. In this paper we review the current status of the advanced modeling and simulation of nuclear reactor cladding, with emphasis on what is available and what is to be developed in each scale of the project, how we propose to pass information from one scale to the next, and what experimental information is required for benchmarking and advancing the modeling at each scale level.

  7. Multi-Scale Multi-Dimensional Model for Better Cell Design and Management (Presentation)

    SciTech Connect (OSTI)

    Kim, G.-H.; Smith, K.

    2008-09-01

    Describes NREL's R&D to develop a multi-scale model to assist in designing better, more reliable lithium-ion battery cells for advanced vehicles.

  8. Multi-scale Modeling of Plasticity in Tantalum.

    SciTech Connect (OSTI)

    Lim, Hojun; Battaile, Corbett Chandler.; Carroll, Jay; Buchheit, Thomas E.; Boyce, Brad; Weinberger, Christopher

    2015-12-01

    In this report, we present a multi-scale computational model to simulate plastic deformation of tantalum and validating experiments. In atomistic/ dislocation level, dislocation kink- pair theory is used to formulate temperature and strain rate dependent constitutive equations. The kink-pair theory is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws. The model is then implemented into a BCC crystal plasticity finite element method (CP-FEM) model to predict temperature and strain rate dependent yield stresses of single and polycrystalline tantalum and compared with existing experimental data from the literature. Furthermore, classical continuum constitutive models describing temperature and strain rate dependent flow behaviors are fit to the yield stresses obtained from the CP-FEM polycrystal predictions. The model is then used to conduct hydro- dynamic simulations of Taylor cylinder impact test and compared with experiments. In order to validate the proposed tantalum CP-FEM model with experiments, we introduce a method for quantitative comparison of CP-FEM models with various experimental techniques. To mitigate the effects of unknown subsurface microstructure, tantalum tensile specimens with a pseudo-two-dimensional grain structure and grain sizes on the order of millimeters are used. A technique combining an electron back scatter diffraction (EBSD) and high resolution digital image correlation (HR-DIC) is used to measure the texture and sub-grain strain fields upon uniaxial tensile loading at various applied strains. Deformed specimens are also analyzed with optical profilometry measurements to obtain out-of- plane strain fields. These high resolution measurements are directly compared with large-scale CP-FEM predictions. This computational method directly links fundamental dislocation physics to plastic deformations in the grain-scale and to the engineering-scale applications. Furthermore, direct

  9. Carbon Capture Simulation Initiative: A Case Study in Multi-Scale Modeling and New Challenges

    SciTech Connect (OSTI)

    Miller, David; Syamlal, Madhava; Mebane, David; Storlie, Curtis; Bhattacharyya, Debangsu; Sahinidis, Nikolaos V.; Agarwal, Deborah A.; Tong, Charles; Zitney, Stephen E.; Sarkar, Avik; Sun, Xin; Sundaresan, Sankaran; Ryan, Emily M.; Engel, David W.; Dale, Crystal

    2014-04-01

    Advanced multi-scale modeling and simulation has the potential to dramatically reduce development time, resulting in considerable cost savings. The Carbon Capture Simulation Initiative is a partnership among national laboratories, industry and universities that is developing and deploying a suite of multi-scale modeling and simulation tools including basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, high-resolution filtered computational-fluid-dynamic (CFD) submodels, validated high-fidelity device-scale CFD models with quantified uncertainty, and a risk analysis framework. These tools and models enable basic data submodels, including thermodynamics and kinetics, to be used within detailed process models to synthesize and optimize a process. The resulting process informs the development of process control systems and more detailed simulations of potential equipment to improve the design and reduce scale-up risk. Quantification and propagation of uncertainty across scales is an essential part of these tools and models.

  10. Carbon Capture Simulation Initiative: A Case Study in Multi-Scale Modeling and New Challenges

    SciTech Connect (OSTI)

    Miller, David C; Syamlal, Madhava; Zitney, Stephen E.

    2014-06-07

    Abstract: Advanced multi-scale modeling and simulation has the potential to dramatically reduce development time, resulting in considerable cost savings. The Carbon Capture Simulation Initiative is a partnership among national laboratories, industry and universities that is developing and deploying a suite of multi-scale modeling and simulation tools including basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, high-resolution filtered computational-fluid-dynamic (CFD) submodels, validated high-fidelity device-scale CFD models with quantified uncertainty, and a risk analysis framework. These tools and models enable basic data submodels, including thermodynamics and kinetics, to be used within detailed process models to synthesize and optimize a process. The resulting process informs the development of process control systems and more detailed simulations of potential equipment to improve the design and reduce scale-up risk. Quantification and propagation of uncertainty across scales is an essential part of these tools and models.

  11. Watt-Sun: A Multi-Scale, Multi-Model, Machine-Learning Solar Forecasting

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

    Technology | Department of Energy Watt-Sun: A Multi-Scale, Multi-Model, Machine-Learning Solar Forecasting Technology Watt-Sun: A Multi-Scale, Multi-Model, Machine-Learning Solar Forecasting Technology IBM logo.png As part of this project, new solar forecasting technology will be developed that leverages big data processing, deep machine learning, and cloud modeling integrated in a universal platform with an open architecture. Similar to the Watson computer system, this proposed technology

  12. Predictive Maturity of Multi-Scale Simulation Models for Fuel Performance

    SciTech Connect (OSTI)

    Atamturktur, Sez; Unal, Cetin; Hemez, Francois; Williams, Brian; Tome, Carlos

    2015-03-16

    The project proposed to provide a Predictive Maturity Framework with its companion metrics that (1) introduce a formalized, quantitative means to communicate information between interested parties, (2) provide scientifically dependable means to claim completion of Validation and Uncertainty Quantification (VU) activities, and (3) guide the decision makers in the allocation of Nuclear Energy’s resources for code development and physical experiments. The project team proposed to develop this framework based on two complimentary criteria: (1) the extent of experimental evidence available for the calibration of simulation models and (2) the sophistication of the physics incorporated in simulation models. The proposed framework is capable of quantifying the interaction between the required number of physical experiments and degree of physics sophistication. The project team has developed this framework and implemented it with a multi-scale model for simulating creep of a core reactor cladding. The multi-scale model is composed of the viscoplastic self-consistent (VPSC) code at the meso-scale, which represents the visco-plastic behavior and changing properties of a highly anisotropic material and a Finite Element (FE) code at the macro-scale to represent the elastic behavior and apply the loading. The framework developed takes advantage of the transparency provided by partitioned analysis, where independent constituent codes are coupled in an iterative manner. This transparency allows model developers to better understand and remedy the source of biases and uncertainties, whether they stem from the constituents or the coupling interface by exploiting separate-effect experiments conducted within the constituent domain and integral-effect experiments conducted within the full-system domain. The project team has implemented this procedure with the multi- scale VPSC-FE model and demonstrated its ability to improve the predictive capability of the model. Within this

  13. Assessment of Multi-Scale T/H Codes and Models for DNB CP

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

    Assessment of Multi-Scale Thermal-Hydraulic Codes and Models for DNB Challenge Problem Applications L3.AMA.CP.P8.01 Yixing Sung, Jin Yan, Liping Cao, Vefa N. Kucukboyaci, Emre Tatli Westinghouse Electric Company LLC Mark A. Christon, Jozsef Bakosi Los Alamos National Laboratories Robert K. Salko Oak Ridge National Laboratories Hongbin Zhang Idaho National Laboratory March 31, 2014 CASL-U-2014-0032-000 L3.AMA.CP.P8.01 ii CASL-U-2014-0032-000 REVISION LOG Revision Date Affected Pages Revision

  14. Multi-scale modeling of inter-granular fracture in UO2

    SciTech Connect (OSTI)

    Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.; Biner, S. Bulent

    2015-03-01

    A hierarchical multi-scale approach is pursued in this work to investigate the influence of porosity, pore and grain size on the intergranular brittle fracture in UO2. In this approach, molecular dynamics simulations are performed to obtain the fracture properties for different grain boundary types. A phase-field model is then utilized to perform intergranular fracture simulations of representative microstructures with different porosities, pore and grain sizes. In these simulations the grain boundary fracture properties obtained from molecular dynamics simulations are used. The responses from the phase-field fracture simulations are then fitted with a stress-based brittle fracture model usable at the engineering scale. This approach encapsulates three different length and time scales, and allows the development of microstructurally informed engineering scale model from properties evaluated at the atomistic scale.

  15. The North American Carbon Program Multi-scale synthesis and Terrestrial Model Intercomparison Project Part 1: Overview and experimental design

    SciTech Connect (OSTI)

    Huntzinger, D.N.; Schwalm, C.; Michalak, A.M; Schaefer, K.; King, A.W.; Wei, Y.; Jacobson, A.; Liu, S.; Cook, R.; Post, W.M.; Berthier, G.; Hayes, D.; Huang, M.; Ito, A.; Lei, H.; Lu, C.; Mao, J.; Peng, C.H.; Peng, S.; Poulter, B.; Riccuito, D.; Shi, X.; Tian, H.; Wang, W.; Zeng, N.; Zhao, F.; Zhu, Q.

    2013-01-01

    Terrestrial biosphere models (TBMs) have become an integral tool for extrapolating local observations and understanding of land-atmosphere carbon exchange to larger regions. The North American Carbon Program (NACP) Multi-scale synthesis and Terrestrial Model Intercomparison Project (MsTMIP) is a formal model intercomparison and evaluation effort focused on improving the diagnosis and attribution of carbon exchange at regional and global scales. MsTMIP builds upon current and past synthesis activities, and has a unique framework designed to isolate, interpret, and inform understanding of how model structural differences impact estimates of carbon uptake and release. Here we provide an overview of the MsTMIP effort and describe how the MsTMIP experimental design enables the assessment and quantification of TBM structural uncertainty. Model structure refers to the types of processes considered (e.g. nutrient cycling, disturbance, lateral transport of carbon), and how these processes are represented (e.g. photosynthetic formulation, temperature sensitivity, respiration) in the models. By prescribing a common experimental protocol with standard spin-up procedures and driver data sets, we isolate any biases and variability in TBM estimates of regional and global carbon budgets resulting from differences in the models themselves (i.e. model structure) and model-specific parameter values. An initial intercomparison of model structural differences is represented using hierarchical cluster diagrams (a.k.a. dendrograms), which highlight similarities and differences in how models account for carbon cycle, vegetation, energy, and nitrogen cycle dynamics. We show that, despite the standardized protocol used to derive initial conditions, models show a high degree of variation for GPP, total living biomass, and total soil carbon, underscoring the influence of differences in model structure and parameterization on model estimates.

  16. A Unified Multi-Scale Model for Pore-Scale Flow Simulations in Soils

    SciTech Connect (OSTI)

    Yang, Xiaofan; Liu, Chongxuan; Shang, Jianying; Fang, Yilin; Bailey, Vanessa L.

    2014-01-30

    Pore-scale simulations have received increasing interest in subsurface sciences to provide mechanistic insights into the macroscopic phenomena of water flow and reactive transport processes. The application of the pore scale simulations to soils and sediments is, however, challenged because of the characterization limitation that often only allows partial resolution of pore structure and geometry. A significant proportion of the pore space in soils and sediments is below the spatial resolution, forming a mixed media of pore and porous domains. Here we reported a unified multi-scale model (UMSM) that can be used to simulate water flow and transport in mixed media of pore and porous domains under both saturated and unsaturated conditions. The approach modifies the classic Navier-Stokes equation by adding a Darcy term to describe fluid momentum and uses a generalized mass balance equation for saturated and unsaturated conditions. By properly defining physical parameters, the UMSM can be applied in both pore and porous domains. This paper describes the set of equations for the UMSM, a series of validation cases under saturated or unsaturated conditions, and a real soil case for the application of the approach.

  17. Overview of Computer-Aided Engineering of Batteries and Introduction to Multi-Scale, Multi-Dimensional Modeling of Li-Ion Batteries (Presentation)

    SciTech Connect (OSTI)

    Pesaran, A.; Kim, G. H.; Smith, K.; Santhanagopalan, S.; Lee, K. J.

    2012-05-01

    This 2012 Annual Merit Review presentation gives an overview of the Computer-Aided Engineering of Batteries (CAEBAT) project and introduces the Multi-Scale, Multi-Dimensional model for modeling lithium-ion batteries for electric vehicles.

  18. SUSTAINABLE MANUFACTURING VIA MULTI-SCALE PHYSICS-BASED PROCESS MODELING AND MANUFACTURING-INFORMED DESIGN

    Broader source: Energy.gov [DOE]

    Micro-structural modeling tools for metals are being developed and used to demonstrate a design framework to improve the understanding of dynamic response and statistical variability. This project will enable design engineers to evaluate the effects of design changes and material selection; anticipate quality and cost prior to implementation on the factory floor; and enable low-waste, low-cost manufacturing. Third Wave Systems, Inc. - Minneapolis, MN

  19. SUSTAINABLE MANUFACTURING VIA MULTI-SCALE PHYSICS-BASED PROCESS MODELING

    Broader source: Energy.gov (indexed) [DOE]

    AND MANUFACTURING-INFORMED DESIGN | Department of Energy Third Wave Systems, Inc. - Minneapolis, MN Micro-structural modeling tools for metals are being developed and used to demonstrate a design framework to improve the understanding of dynamic response and statistical variability. This project will enable design engineers to evaluate the effects of design changes and material selection; anticipate quality and cost prior to implementation on the factory floor; and enable low-waste, low-cost

  20. Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method

    SciTech Connect (OSTI)

    Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.

    2015-12-07

    In this study, the fracture behavior of brittle materials is strongly influenced by their underlying microstructure that needs explicit consideration for accurate prediction of fracture properties and the associated scatter. In this work, a hierarchical multi-scale approach is pursued to model microstructure sensitive brittle fracture. A quantitative phase-field based fracture model is utilized to capture the complex crack growth behavior in the microstructure and the related parameters are calibrated from lower length scale atomistic simulations instead of engineering scale experimental data. The workability of this approach is demonstrated by performing porosity dependent intergranular fracture simulations in UO2 and comparing the predictions with experiments.

  1. The North American Carbon Program Multi-scale Synthesis and Terrestrial Model Intercomparison Project – Part 2: Environmental driver data

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

    Wei, Yaxing; Liu, Shishi; Huntzinger, Deborah N.; Michalak, Anna M.; Viovy, Nicolas; Post, Wilfred M.; Schwalm, Christopher R.; Schaeffer, Kevin; Jacobson, Andrew R.; Lu, Chaoqun; et al

    2014-12-05

    Ecosystems are important and dynamic components of the global carbon cycle, and terrestrial biospheric models (TBMs) are crucial tools in further understanding of how terrestrial carbon is stored and exchanged with the atmosphere across a variety of spatial and temporal scales. Improving TBM skills, and quantifying and reducing their estimation uncertainties, pose significant challenges. The Multi-scale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP) is a formal multi-scale and multi-model intercomparison effort set up to tackle these challenges. The MsTMIP protocol prescribes standardized environmental driver data that are shared among model teams to facilitate model model and model observation comparisons. Inmore » this article, we describe the global and North American environmental driver data sets prepared for the MsTMIP activity to both support their use in MsTMIP and make these data, along with the processes used in selecting/processing these data, accessible to a broader audience. Based on project needs and lessons learned from past model intercomparison activities, we compiled climate, atmospheric CO2 concentrations, nitrogen deposition, land use and land cover change (LULCC), C3 / C4 grasses fractions, major crops, phenology and soil data into a standard format for global (0.5⁰ x 0.5⁰ resolution) and regional (North American: 0.25⁰ x 0.25⁰ resolution) simulations. In order to meet the needs of MsTMIP, improvements were made to several of the original environmental data sets, by improving the quality, and/or changing their spatial and temporal coverage, and resolution. The resulting standardized model driver data sets are being used by over 20 different models participating in MsTMIP. Lastly, the data are archived at the Oak Ridge National Laboratory Distributed Active Archive Center (ORNL DAAC, http://daac.ornl.gov) to provide long-term data management and distribution.« less

  2. MULTI-SCALE MODELING AND APPROXIMATION ASSISTED OPTIMIZATION OF BARE TUBE HEAT EXCHANGERS

    SciTech Connect (OSTI)

    Bacellar, Daniel; Ling, Jiazhen; Aute, Vikrant; Radermacher, Reinhard; Abdelaziz, Omar

    2014-01-01

    Air-to-refrigerant heat exchangers are very common in air-conditioning, heat pump and refrigeration applications. In these heat exchangers, there is a great benefit in terms of size, weight, refrigerant charge and heat transfer coefficient, by moving from conventional channel sizes (~ 9mm) to smaller channel sizes (< 5mm). This work investigates new designs for air-to-refrigerant heat exchangers with tube outer diameter ranging from 0.5 to 2.0mm. The goal of this research is to develop and optimize the design of these heat exchangers and compare their performance with existing state of the art designs. The air-side performance of various tube bundle configurations are analyzed using a Parallel Parameterized CFD (PPCFD) technique. PPCFD allows for fast-parametric CFD analyses of various geometries with topology change. Approximation techniques drastically reduce the number of CFD evaluations required during optimization. Maximum Entropy Design method is used for sampling and Kriging method is used for metamodeling. Metamodels are developed for the air-side heat transfer coefficients and pressure drop as a function of tube-bundle dimensions and air velocity. The metamodels are then integrated with an air-to-refrigerant heat exchanger design code. This integration allows a multi-scale analysis of air-side performance heat exchangers including air-to-refrigerant heat transfer and phase change. Overall optimization is carried out using a multi-objective genetic algorithm. The optimal designs found can exhibit 50 percent size reduction, 75 percent decrease in air side pressure drop and doubled air heat transfer coefficients compared to a high performance compact micro channel heat exchanger with same capacity and flow rates.

  3. Multi-scale modeling of microstructure dependent intergranular brittle fracture using a quantitative phase-field based method

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

    Chakraborty, Pritam; Zhang, Yongfeng; Tonks, Michael R.

    2015-12-07

    In this study, the fracture behavior of brittle materials is strongly influenced by their underlying microstructure that needs explicit consideration for accurate prediction of fracture properties and the associated scatter. In this work, a hierarchical multi-scale approach is pursued to model microstructure sensitive brittle fracture. A quantitative phase-field based fracture model is utilized to capture the complex crack growth behavior in the microstructure and the related parameters are calibrated from lower length scale atomistic simulations instead of engineering scale experimental data. The workability of this approach is demonstrated by performing porosity dependent intergranular fracture simulations in UO2 and comparing themore » predictions with experiments.« less

  4. Multi-scale Atmospheric Modeling of Green House Gas Dispersion in Complex Terrain. Controlled Release Study

    SciTech Connect (OSTI)

    Costigan, Keeley Rochelle; Sauer, Jeremy A.; Dubey, Manvendra Krishna

    2015-07-10

    This report discusses the ghgas IC project which when applied, allows for an evaluation of LANL's HIGRAD model which can be used to create atmospheric simulations.

  5. The Radiative Properties of Small Clouds: Multi-Scale Observations and Modeling

    SciTech Connect (OSTI)

    Feingold, Graham; McComiskey, Allison

    2013-09-25

    Warm, liquid clouds and their representation in climate models continue to represent one of the most significant unknowns in climate sensitivity and climate change. Our project combines ARM observations, LES modeling, and satellite imagery to characterize shallow clouds and the role of aerosol in modifying their radiative effects.

  6. Toward Multi-scale Modeling and simulation of conduction in heterogeneous materials.

    SciTech Connect (OSTI)

    Lechman, Jeremy B.; Battaile, Corbett Chandler.; Bolintineanu, Dan; Cooper, Marcia A.; Erikson, William W.; Foiles, Stephen M.; Kay, Jeffrey J; Phinney, Leslie M.; Piekos, Edward S.; Specht, Paul Elliott; Wixom, Ryan R.; Yarrington, Cole

    2015-01-01

    This report summarizes a project in which the authors sought to develop and deploy: (i) experimental techniques to elucidate the complex, multiscale nature of thermal transport in particle-based materials; and (ii) modeling approaches to address current challenges in predicting performace variability of materials (e.g., identifying and characterizing physical- chemical processes and their couplings across multiple length and time scales, modeling infor- mation transfer between scales, and statically and dynamically resolving material structure and its evolution during manufacturing and device performance). Experimentally, several capabilities were sucessfully advanced. As discussed in Chapter 2 a flash diffusivity capabil- ity for measuring homogeneous thermal conductivity of pyrotechnic powders (and beyond) was advanced; leading to enhanced characterization of pyrotechnic materials and properties impacting component development. Chapter 4 describes sucess for the first time, although preliminary, in resolving thermal fields at speeds and spatial scales relevant to energetic components. Chapter 7 summarizes the first ever (as far as the authors know) application of TDTR to actual pyrotechnic materials. This is the first attempt to actually characterize these materials at the interfacial scale. On the modeling side, new capabilities in image processing of experimental microstructures and direct numerical simulation on complicated structures were advanced (see Chapters 3 and 5). In addition, modeling work described in Chapter 8 led to improved prediction of interface thermal conductance from first principles calculations. Toward the second point, for a model system of packed particles, significant headway was made in implementing numerical algorithms and collecting data to justify the approach in terms of highlighting the phenomena at play and pointing the way forward in de- veloping and informing the kind of modeling approach oringinally envisioned (see Chapter 6

  7. Uncertainty Quantification and Management for Multi-scale Nuclear Materials Modeling

    SciTech Connect (OSTI)

    McDowell, David; Deo, Chaitanya; Zhu, Ting; Wang, Yan

    2015-10-21

    Understanding and improving microstructural mechanical stability in metals and alloys is central to the development of high strength and high ductility materials for cladding and cores structures in advanced fast reactors. Design and enhancement of radiation-induced damage tolerant alloys are facilitated by better understanding the connection of various unit processes to collective responses in a multiscale model chain, including: dislocation nucleation, absorption and desorption at interfaces; vacancy production, radiation-induced segregation of Cr and Ni at defect clusters (point defect sinks) in BCC Fe-Cr ferritic/martensitic steels; investigation of interaction of interstitials and vacancies with impurities (V, Nb, Ta, Mo, W, Al, Si, P, S); time evolution of swelling (cluster growth) phenomena of irradiated materials; and energetics and kinetics of dislocation bypass of defects formed by interstitial clustering and formation of prismatic loops, informing statistical models of continuum character with regard to processes of dislocation glide, vacancy agglomeration and swelling, climb and cross slip.

  8. Multi-scale Modelling of bcc-Fe Based Alloys for Nuclear Applications

    SciTech Connect (OSTI)

    Malerba, Lorenzo

    2008-07-01

    Understanding the basic mechanisms that determine microstructure changes in neutron irradiated steels is vital for a safe lifetime management of existing nuclear reactors and a safe design of future nuclear options. Low-alloyed ferritic steels containing Cu, Ni, Mn and Si as principal solute atoms are used as structural materials for current reactor vessels. The microstructural evolution under irradiation in alloys is decided by the interplay between defect formation and thermodynamic driving forces, together determining the appearance of phase transformations (precipitation, segregation,...) and favouring or delaying the nucleation and growth of point-defect clusters, their diffusion and their mutual recombination or removal at sinks. A reliable description of the production, evolution and accumulation of radiation damage must therefore start from the atomic level and requires being able to describe multicomponent systems for timescales ranging from few picoseconds to years. This goal demands firstly the fabrication of interatomic potentials for alloys that must be both consistent with the thermodynamic properties of the system and capable of reproducing correctly the characteristic solute-point defect interactions, versus ab initio or experimental data. Secondly the performance of extensive molecular dynamics (MD) simulations, to grasp the main mechanisms of defect production, diffusion, mutual interaction, and interaction with solute atoms and impurities. Thirdly, the development of simulation tools capable of describing the microstructure evolution beyond the time-frame and length-scale of MD, while reproducing as much as possible the atomic-level origin of the mechanisms governing the evolution of the system, including phase changes. In this presentation the results of recent efforts made in this direction in the case of Fe-Cu, Fe-Cr and Fe-Ni alloys, as basic model alloys for the description of steels of technological relevance, are highlighted. In particular

  9. 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.

  10. 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.

  11. Multi-scale Atmospheric Modeling of Green House Gas Dispersion in Complex Terrain. Atmospheric Methane at Four Corners

    SciTech Connect (OSTI)

    Costigan, Keeley Rochelle; Dubey, Manvendra Krishna

    2015-07-10

    Atmospheric models are compared in collaboration with LANL and the University of Michigan to understand emissions and the condition of the atmosphere from a model perspective.

  12. Evaluation Study for Large Prismatic Lithium-Ion Cell Designs Using Multi-Scale Multi-Dimensional Battery Model (Presentation)

    SciTech Connect (OSTI)

    Kim, G. H.; Smith, K.

    2009-05-01

    Addresses battery requirements for electric vehicles using a model that evaluates physical-chemical processes in lithium-ion batteries, from atomic variations to vehicle interface controls.

  13. Multi-Scale Multi-Dimensional Li-Ion Battery Model for Better Design and Management (Presentation)

    SciTech Connect (OSTI)

    Kim, G.-H.; Smith, K.

    2008-10-01

    The developed model used is to provide a better understanding and help answer engineering questions about improving the design, operational strategy, management, and safety of cells.

  14. Multi-scale First-Principles Modeling of Three-Phase System of Polymer Electrolyte Membrane Fuel Cel

    SciTech Connect (OSTI)

    Brunello, Giuseppe; Choi, Ji; Harvey, David; Jang, Seung

    2012-07-01

    The three-phase system consisting of Nafion, graphite and platinum in the presence of water is studied using molecule dynamics simulation. The force fields describing the molecular interaction between the components in the system are developed to reproduce the energies calculated from density functional theory modeling. The configuration of such complicated three-phase system is predicted through MD simulations. The nanophase-segregation and transport properties are investigated from the equilibrium state. The coverage of the electrolyte on the platinum surface and the dissolution of oxygen are analyzed.

  15. Parallel Paradigm for Ultraparallel Multi-Scale Brain Blood Flow

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

    Simulations | Argonne Leadership Computing Facility Parallel Paradigm for Ultraparallel Multi-Scale Brain Blood Flow Simulations Authors: Grinberg, L., Karniadakis, G.E. In this paper we present one approach in building a scalable solver NekTarG for solution of multi-scale and large size problems [1]. NekTarG has been designed for multi-scale blood modeling. The macro-vascular scales describing the flow dynamics in large vessels are coupled to the mesovascular scales unfolding dynamics of

  16. Multi-Scale Simulations Solve a Plasma Turbulence Mystery

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

    Multi-Scale Simulations Solve a Plasma Turbulence Mystery Multi-Scale Simulations Solve a Plasma Turbulence Mystery Coupled Model Reproduces Experimental Electron Heat Losses March 7, 2016 Contact: Kathy Kincade, kkincade@lbl.gov, +1 510 495 2124 turb cross High-res image of the inside of the Alcator C-Mod tokamak, with a representative cross-section of a plasma. The inset shows the approximate domain for one of the multi-scale simulations and a graphic of the plasma turbulence in the

  17. 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

  18. 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

  19. 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.; 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

  20. Multi-scale geospatial agroecosystem modeling: a case study on the influence of soil data resolution on carbon budget estimates

    SciTech Connect (OSTI)

    Zhang, Xuesong; Sahajpal, Ritvik; Manowitz, D.; Zhao, Kaiguang; LeDuc, Stephen D.; Xu, Min; Xiong, Wei; Zhang, Aiping; Izaurralde, Roberto C.; Thomson, Allison M.; West, Tristram O.; Post, W. M.

    2014-05-01

    The development of effective measures to stabilize atmospheric CO2 concentration and mitigate negative impacts of climate change requires accurate quantification of the spatial variation and magnitude of the terrestrial carbon (C) flux. However, the spatial pattern and strength of terrestrial C sinks and sources remain uncertain. In this study, we designed a spatially-explicit agroecosystem modeling system by integrating the Environmental Policy Integrated Climate (EPIC) model with multiple sources of geospatial and surveyed datasets (including crop type map, elevation, climate forcing, fertilizer application, tillage type and distribution, and crop planting and harvesting date), and applied it to examine the sensitivity of cropland C flux simulations to two widely used soil databases (i.e. State Soil Geographic-STATSGO of a scale of 1:250,000 and Soil Survey Geographic-SSURGO of a scale of 1:24,000) in Iowa, USA. To efficiently execute numerous EPIC runs resulting from the use of high resolution spatial data (56m), we developed a parallelized version of EPIC. Both STATSGO and SSURGO led to similar simulations of crop yields and Net Ecosystem Production (NEP) estimates at the State level. However, substantial differences were observed at the county and sub-county (grid) levels. In general, the fine resolution SSURGO data outperformed the coarse resolution STATSGO data for county-scale crop-yield simulation, and within STATSGO, the area-weighted approach provided more accurate results. Further analysis showed that spatial distribution and magnitude of simulated NEP were more sensitive to the resolution difference between SSURGO and STATSGO at the county or grid scale. For over 60% of the cropland areas in Iowa, the deviations between STATSGO- and SSURGO-derived NEP were larger than 1MgCha(-1)yr(-1), or about half of the average cropland NEP, highlighting the significant uncertainty in spatial distribution and magnitude of simulated C fluxes resulting from

  1. Multi-scale approach to the modeling of fission gas discharge during hypothetical loss-of-flow accident in gen-IV sodium fast reactor

    SciTech Connect (OSTI)

    Behafarid, F.; Shaver, D. R.; Bolotnov, I. A.; Jansen, K. E.; Antal, S. P.; Podowski, M. Z.

    2012-07-01

    The required technological and safety standards for future Gen IV Reactors can only be achieved if advanced simulation capabilities become available, which combine high performance computing with the necessary level of modeling detail and high accuracy of predictions. The purpose of this paper is to present new results of multi-scale three-dimensional (3D) simulations of the inter-related phenomena, which occur as a result of fuel element heat-up and cladding failure, including the injection of a jet of gaseous fission products into a partially blocked Sodium Fast Reactor (SFR) coolant channel, and gas/molten sodium transport along the coolant channels. The computational approach to the analysis of the overall accident scenario is based on using two different inter-communicating computational multiphase fluid dynamics (CMFD) codes: a CFD code, PHASTA, and a RANS code, NPHASE-CMFD. Using the geometry and time history of cladding failure and the gas injection rate, direct numerical simulations (DNS), combined with the Level Set method, of two-phase turbulent flow have been performed by the PHASTA code. The model allows one to track the evolution of gas/liquid interfaces at a centimeter scale. The simulated phenomena include the formation and breakup of the jet of fission products injected into the liquid sodium coolant. The PHASTA outflow has been averaged over time to obtain mean phasic velocities and volumetric concentrations, as well as the liquid turbulent kinetic energy and turbulence dissipation rate, all of which have served as the input to the core-scale simulations using the NPHASE-CMFD code. A sliding window time averaging has been used to capture mean flow parameters for transient cases. The results presented in the paper include testing and validation of the proposed models, as well the predictions of fission-gas/liquid-sodium transport along a multi-rod fuel assembly of SFR during a partial loss-of-flow accident. (authors)

  2. Multi-scale Shock Technique

    Energy Science and Technology Software Center (OSTI)

    2009-08-01

    The code to be released is a new addition to the LAMMPS molecular dynamics code. LAMMPS is developed and maintained by Sandia, is publicly available, and is used widely by both natioanl laboratories and academics. The new addition to be released enables LAMMPS to perform molecular dynamics simulations of shock waves using the Multi-scale Shock Simulation Technique (MSST) which we have developed and has been previously published. This technique enables molecular dynamics simulations of shockmore » waves in materials for orders of magnitude longer timescales than the direct, commonly employed approach.« less

  3. Multi-Scale Multi-physics Methods Development for the Calculation...

    Office of Scientific and Technical Information (OSTI)

    by developing multi-scale, multi-physics methods and implementing them within the ... suitable scales for a physical and mathematical model and then deriving and applying ...

  4. Viscoelastic Model for Lung Parenchyma for Multi-Scale Modeling of Respiratory System Phase I: Hypo-Elastic Model for CFD Implementation

    SciTech Connect (OSTI)

    Freed, Alan D.; Einstein, Daniel R.

    2011-04-14

    An isotropic constitutive model for the parenchyma of lung has been derived from the theory of hypo-elasticity. The intent is to use it to represent the mechanical response of this soft tissue in sophisticated, computational, fluid-dynamic models of the lung. This demands that the continuum model be accurate, yet simple and effcient. An objective algorithm for its numeric integration is provided. The response of the model is determined for several boundary-value problems whose experiments are used for material characterization. The effective elastic, bulk, and shear moduli, and Poissons ratio, as tangent functions, are also derived. The model is characterized against published experimental data for lung. A bridge between this continuum model and a dodecahedral model of alveolar geometry is investigated, with preliminary findings being reported.

  5. The Adaptive Multi-scale Simulation Infrastructure

    SciTech Connect (OSTI)

    Tobin, William R.

    2015-09-01

    The Adaptive Multi-scale Simulation Infrastructure (AMSI) is a set of libraries and tools developed to support the development, implementation, and execution of general multimodel simulations. Using a minimal set of simulation meta-data AMSI allows for minimally intrusive work to adapt existent single-scale simulations for use in multi-scale simulations. Support for dynamic runtime operations such as single- and multi-scale adaptive properties is a key focus of AMSI. Particular focus has been spent on the development on scale-sensitive load balancing operations to allow single-scale simulations incorporated into a multi-scale simulation using AMSI to use standard load-balancing operations without affecting the integrity of the overall multi-scale simulation.

  6. Sequentially Executed Model Evaluation Framework

    SciTech Connect (OSTI)

    2014-02-14

    Provides a message passing framework between generic input, model and output drivers, and specifies an API for developing such drivers. Also provides batch and real-time controllers which step the model and 1/0 through the time domain (or other discrete domain), and sample 1/0 drivers. This is a Framework library framework, and does not, itself, solve any problems or execute any modelling. The SeMe framework aids in development of models which operate on sequential information, such as time-series, where evaluation is based on prior results combined with new data for this iteration. Ha) applications in quality monitoring, and was developed as part of the CANARY-EDS software, where real-time water quality data is being analyzed

  7. Sequentially Executed Model Evaluation Framework

    Energy Science and Technology Software Center (OSTI)

    2014-02-14

    Provides a message passing framework between generic input, model and output drivers, and specifies an API for developing such drivers. Also provides batch and real-time controllers which step the model and 1/0 through the time domain (or other discrete domain), and sample 1/0 drivers. This is a Framework library framework, and does not, itself, solve any problems or execute any modelling. The SeMe framework aids in development of models which operate on sequential information, suchmore » as time-series, where evaluation is based on prior results combined with new data for this iteration. Ha) applications in quality monitoring, and was developed as part of the CANARY-EDS software, where real-time water quality data is being analyzed« less

  8. Sequentially Executed Model Evaluation Framework

    Energy Science and Technology Software Center (OSTI)

    2015-10-20

    Provides a message passing framework between generic input, model and output drivers, and specifies an API for developing such drivers. Also provides batch and real-time controllers which step the model and I/O through the time domain (or other discrete domain), and sample I/O drivers. This is a library framework, and does not, itself, solve any problems or execute any modeling. The SeMe framework aids in development of models which operate on sequential information, such asmore » time-series, where evaluation is based on prior results combined with new data for this iteration. Has applications in quality monitoring, and was developed as part of the CANARY-EDS software, where real-time water quality data is being analyzed for anomalies.« less

  9. Multiscale Multiphysics Lithium-Ion Battery Model with Multidomain Modular Framework

    SciTech Connect (OSTI)

    Kim, G. H.

    2013-01-01

    Lithium-ion batteries (LIBs) powering recent wave of personal ubiquitous electronics are also believed to be a key enabler of electrification of vehicle powertrain on the path toward sustainable transportation future. Over the past several years, National Renewable Energy Laboratory (NREL) has developed the Multi-Scale Multi-Domain (MSMD) model framework, which is an expandable platform and a generic modularized flexible framework resolving interactions among multiple physics occurring in varied length and time scales in LIB[1]. NREL has continued to enhance the functionality of the framework and to develop constituent models in the context of the MSMD framework responding to U.S. Department of Energy's CAEBAT program objectives. This talk will introduce recent advancements in NREL's LIB modeling research in regards of scale-bridging, multi-physics integration, and numerical scheme developments.

  10. A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects

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

    Lim, H.; Hale, L. M.; Zimmerman, J. A.; Battaile, C. C.; Weinberger, C. R.

    2015-01-05

    In this study, we develop an atomistically informed crystal plasticity finite element (CP-FE) model for body-centered-cubic (BCC) α-Fe that incorporates non-Schmid stress dependent slip with temperature and strain rate effects. Based on recent insights obtained from atomistic simulations, we propose a new constitutive model that combines a generalized non-Schmid yield law with aspects from a line tension (LT) model for describing activation enthalpy required for the motion of dislocation kinks. Atomistic calculations are conducted to quantify the non-Schmid effects while both experimental data and atomistic simulations are used to assess the temperature and strain rate effects. The parameterized constitutive equationmore » is implemented into a BCC CP-FE model to simulate plastic deformation of single and polycrystalline Fe which is compared with experimental data from the literature. This direct comparison demonstrates that the atomistically informed model accurately captures the effects of crystal orientation, temperature and strain rate on the flow behavior of siangle crystal Fe. Furthermore, our proposed CP-FE model exhibits temperature and strain rate dependent flow and yield surfaces in polycrystalline Fe that deviate from conventional CP-FE models based on Schmid's law.« less

  11. Multi-Scale Initial Conditions For Cosmological Simulations ...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Multi-Scale Initial Conditions For Cosmological Simulations Citation ... OSTI Identifier: 1028674 Report Number(s): SLAC-PUB-14463 Journal ID: ISSN 0035-8711; ...

  12. Progress in Fast, Accurate Multi-scale Climate Simulations

    SciTech Connect (OSTI)

    Collins, William D; Johansen, Hans; Evans, Katherine J; Woodward, Carol S.; Caldwell, Peter

    2015-01-01

    We present a survey of physical and computational techniques that have the potential to con- tribute to the next generation of high-fidelity, multi-scale climate simulations. Examples of the climate science problems that can be investigated with more depth include the capture of remote forcings of localized hydrological extreme events, an accurate representation of cloud features over a range of spatial and temporal scales, and parallel, large ensembles of simulations to more effectively explore model sensitivities and uncertainties. Numerical techniques, such as adaptive mesh refinement, implicit time integration, and separate treatment of fast physical time scales are enabling improved accuracy and fidelity in simulation of dynamics and allow more complete representations of climate features at the global scale. At the same time, part- nerships with computer science teams have focused on taking advantage of evolving computer architectures, such as many-core processors and GPUs, so that these approaches which were previously considered prohibitively costly have become both more efficient and scalable. In combination, progress in these three critical areas is poised to transform climate modeling in the coming decades.

  13. Progress in fast, accurate multi-scale climate simulations

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

    Collins, W. D.; Johansen, H.; Evans, K. J.; Woodward, C. S.; Caldwell, P. M.

    2015-06-01

    We present a survey of physical and computational techniques that have the potential to contribute to the next generation of high-fidelity, multi-scale climate simulations. Examples of the climate science problems that can be investigated with more depth with these computational improvements include the capture of remote forcings of localized hydrological extreme events, an accurate representation of cloud features over a range of spatial and temporal scales, and parallel, large ensembles of simulations to more effectively explore model sensitivities and uncertainties. Numerical techniques, such as adaptive mesh refinement, implicit time integration, and separate treatment of fast physical time scales are enablingmore » improved accuracy and fidelity in simulation of dynamics and allowing more complete representations of climate features at the global scale. At the same time, partnerships with computer science teams have focused on taking advantage of evolving computer architectures such as many-core processors and GPUs. As a result, approaches which were previously considered prohibitively costly have become both more efficient and scalable. In combination, progress in these three critical areas is poised to transform climate modeling in the coming decades.« less

  14. Progress in fast, accurate multi-scale climate simulations

    SciTech Connect (OSTI)

    Collins, W. D.; Johansen, H.; Evans, K. J.; Woodward, C. S.; Caldwell, P. M.

    2015-06-01

    We present a survey of physical and computational techniques that have the potential to contribute to the next generation of high-fidelity, multi-scale climate simulations. Examples of the climate science problems that can be investigated with more depth with these computational improvements include the capture of remote forcings of localized hydrological extreme events, an accurate representation of cloud features over a range of spatial and temporal scales, and parallel, large ensembles of simulations to more effectively explore model sensitivities and uncertainties. Numerical techniques, such as adaptive mesh refinement, implicit time integration, and separate treatment of fast physical time scales are enabling improved accuracy and fidelity in simulation of dynamics and allowing more complete representations of climate features at the global scale. At the same time, partnerships with computer science teams have focused on taking advantage of evolving computer architectures such as many-core processors and GPUs. As a result, approaches which were previously considered prohibitively costly have become both more efficient and scalable. In combination, progress in these three critical areas is poised to transform climate modeling in the coming decades.

  15. Knowledge Encapsulation Framework for Collaborative Social Modeling

    SciTech Connect (OSTI)

    Cowell, Andrew J.; Gregory, Michelle L.; Marshall, Eric J.; McGrath, Liam R.

    2009-03-24

    This paper describes the Knowledge Encapsulation Framework (KEF), a suite of tools to enable knowledge inputs (relevant, domain-specific facts) to modeling and simulation projects, as well as other domains that require effective collaborative workspaces for knowledge-based task. This framework can be used to capture evidence (e.g., trusted material such as journal articles and government reports), discover new evidence (covering both trusted and social media), enable discussions surrounding domain-specific topics and provide automatically generated semantic annotations for improved corpus investigation. The current KEF implementation is presented within a wiki environment, providing a simple but powerful collaborative space for team members to review, annotate, discuss and align evidence with their modeling frameworks. The novelty in this approach lies in the combination of automatically tagged and user-vetted resources, which increases user trust in the environment, leading to ease of adoption for the collaborative environment.

  16. Bridging the PSI Knowledge Gap: A Multi-Scale Approach

    SciTech Connect (OSTI)

    Wirth, Brian D

    2015-01-08

    Plasma-surface interactions (PSI) pose an immense scientific hurdle in magnetic confinement fusion and our present understanding of PSI in confinement environments is highly inadequate; indeed, a recent Fusion Energy Sciences Advisory Committee report found that 4 out of the 5 top five fusion knowledge gaps were related to PSI. The time is appropriate to develop a concentrated and synergistic science effort that would expand, exploit and integrate the wealth of laboratory ion-beam and plasma research, as well as exciting new computational tools, towards the goal of bridging the PSI knowledge gap. This effort would broadly advance plasma and material sciences, while providing critical knowledge towards progress in fusion PSI. This project involves the development of a Science Center focused on a new approach to PSI science; an approach that both exploits access to state-of-the-art PSI experiments and modeling, as well as confinement devices. The organizing principle is to develop synergistic experimental and modeling tools that treat the truly coupled multi-scale aspect of the PSI issues in confinement devices. This is motivated by the simple observation that while typical lab experiments and models allow independent manipulation of controlling variables, the confinement PSI environment is essentially self-determined with few outside controls. This means that processes that may be treated independently in laboratory experiments, because they involve vastly different physical and time scales, will now affect one another in the confinement environment. Also, lab experiments cannot simultaneously match all exposure conditions found in confinement devices typically forcing a linear extrapolation of lab results. At the same time programmatic limitations prevent confinement experiments alone from answering many key PSI questions. The resolution to this problem is to usefully exploit access to PSI science in lab devices, while retooling our thinking from a linear and de

  17. Collaborating for Multi-Scale Chemical Science

    SciTech Connect (OSTI)

    William H. Green

    2006-07-14

    Advanced model reduction methods were developed and integrated into the CMCS multiscale chemical science simulation software. The new technologies were used to simulate HCCI engines and burner flames with exceptional fidelity.

  18. A framework for benchmarking land models

    SciTech Connect (OSTI)

    Luo, Yiqi; Randerson, J.; Abramowitz, G.; Bacour, C.; Blyth, E.; Carvalhais, N.; Ciais, Philippe; Dalmonech, D.; Fisher, J.B.; Fisher, R.; Friedlingstein, P.; Hibbard, Kathleen A.; Hoffman, F. M.; Huntzinger, Deborah; Jones, C.; Koven, C.; Lawrence, David M.; Li, D.J.; Mahecha, M.; Niu, S.L.; Norby, Richard J.; Piao, S.L.; Qi, X.; Peylin, P.; Prentice, I.C.; Riley, William; Reichstein, M.; Schwalm, C.; Wang, Y.; Xia, J. Y.; Zaehle, S.; Zhou, X. H.

    2012-10-09

    Land models, which have been developed by the modeling community in the past few decades to predict future states of ecosystems and climate, have to be critically evaluated for their performance skills of simulating ecosystem responses and feedback to climate change. Benchmarking is an emerging procedure to measure performance of models against a set of defined standards. This paper proposes a benchmarking framework for evaluation of land model performances and, meanwhile, highlights major challenges at this infant stage of benchmark analysis. The framework includes (1) targeted aspects of model performance to be evaluated, (2) a set of benchmarks as defined references to test model performance, (3) metrics to measure and compare performance skills among models so as to identify model strengths and deficiencies, and (4) model improvement. Land models are required to simulate exchange of water, energy, carbon and sometimes other trace gases between the atmosphere and land surface, and should be evaluated for their simulations of biophysical processes, biogeochemical cycles, and vegetation dynamics in response to climate change across broad temporal and spatial scales. Thus, one major challenge is to select and define a limited number of benchmarks to effectively evaluate land model performance. The second challenge is to develop metrics of measuring mismatches between models and benchmarks. The metrics may include (1) a priori thresholds of acceptable model performance and (2) a scoring system to combine datamodel mismatches for various processes at different temporal and spatial scales. The benchmark analyses should identify clues of weak model performance to guide future development, thus enabling improved predictions of future states of ecosystems and climate. The near-future research effort should be on development of a set of widely acceptable benchmarks that can be used to objectively, effectively, and reliably evaluate fundamental properties of land models

  19. A framework for benchmarking land models

    SciTech Connect (OSTI)

    Luo, Yiqi; Randerson, James T.; Hoffman, Forrest; Norby, Richard J

    2012-01-01

    Land models, which have been developed by the modeling community in the past few decades to predict future states of ecosystems and climate, have to be critically evaluated for their performance skills of simulating ecosystem responses and feedback to climate change. Benchmarking is an emerging procedure to measure performance of models against a set of defined standards. This paper proposes a benchmarking framework for evaluation of land model performances and, meanwhile, highlights major challenges at this infant stage of benchmark analysis. The framework includes (1) targeted aspects of model performance to be evaluated, (2) a set of benchmarks as defined references to test model performance, (3) metrics to measure and compare performance skills among models so as to identify model strengths and deficiencies, and (4) model improvement. Land models are required to simulate exchange of water, energy, carbon and sometimes other trace gases between the atmosphere and land surface, and should be evaluated for their simulations of biophysical processes, biogeochemical cycles, and vegetation dynamics in response to climate change across broad temporal and spatial scales. Thus, one major challenge is to select and define a limited number of benchmarks to effectively evaluate land model performance. The second challenge is to develop metrics of measuring mismatches between models and benchmarks. The metrics may include (1) a priori thresholds of acceptable model performance and (2) a scoring system to combine data model mismatches for various processes at different temporal and spatial scales. The benchmark analyses should identify clues of weak model performance to guide future development, thus enabling improved predictions of future states of ecosystems and climate. The near-future research effort should be on development of a set of widely acceptable benchmarks that can be used to objectively, effectively, and reliably evaluate fundamental properties of land models

  20. Geoelectrical Measurement of Multi-Scale Mass Transfer Parameters

    SciTech Connect (OSTI)

    Day-Lewis, Frederick; Singha, Kamini; Haggerty, Roy; Johnson, Tim; Binley, Andrew; Lane, John

    2014-01-16

    -part research plan involving (1) development of computer codes and techniques to estimate mass-transfer parameters from time-lapse electrical data; (2) bench-scale experiments on synthetic materials and materials from cores from the Hanford 300 Area; and (3) field demonstration experiments at the DOE’s Hanford 300 Area. In a synergistic add-on to our workplan, we analyzed data from field experiments performed at the DOE Naturita Site under a separate DOE SBR grant, on which PI Day-Lewis served as co-PI. Techniques developed for application to Hanford datasets also were applied to data from Naturita. 1. Introduction The Department of Energy (DOE) faces enormous scientific and engineering challenges associated with the remediation of legacy contamination at former nuclear weapons production facilities. Selection, design and optimization of appropriate site remedies (e.g., pump-and-treat, biostimulation, or monitored natural attenuation) requires reliable predictive models of radionuclide fate and transport; however, our current modeling capabilities are limited by an incomplete understanding of multi-scale mass transfer—its rates, scales, and the heterogeneity of controlling parameters. At many DOE sites, long “tailing” behavior, concentration rebound, and slower-than-expected cleanup are observed; these observations are all consistent with multi-scale mass transfer [Haggerty and Gorelick, 1995; Haggerty et al., 2000; 2004], which renders pump-and-treat remediation and biotransformation inefficient and slow [Haggerty and Gorelick, 1994; Harvey et al., 1994; Wilson, 1997]. Despite the importance of mass transfer, there are significant uncertainties associated with controlling parameters, and the prevalence of mass transfer remains a point of debate [e.g., Hill et al., 2006; Molz et al., 2006] for lack of experimental methods to verify and measure it in situ or independently of tracer breakthrough. There is a critical need for new field-experimental techniques to

  1. Multi-Scale Characterization of Improved Algae Strains

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

    Slide 1 DOE Bioenergy Technologies Office (BETO) 2015 Project Peer Review Multi-Scale Characterization of Improved Algae Strains March 23, 2015 Algae Technology Area Review Dr. Taraka Dale Los Alamos National Laboratory This presentation does not contain any proprietary, confidential, or otherwise restricted information LA-UR-15-21927 Operated by Los Alamos National Security, LLC for the U.S. Department of Energy's NNSA UNCLASSIFIED Goal Statement The overall goal of this project is to develop a

  2. Investigating ice nucleation in cirrus clouds with an aerosol-enabled Multiscale Modeling Framework

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

    Zhang, Chengzhu; Wang, Minghuai; Morrison, H.; Somerville, Richard C.; Zhang, Kai; Liu, Xiaohong; Li, J-L F.

    2014-11-06

    In this study, an aerosol-dependent ice nucleation scheme [Liu and Penner, 2005] has been implemented in an aerosol-enabled multi-scale modeling framework (PNNL MMF) to study ice formation in upper troposphere cirrus clouds through both homogeneous and heterogeneous nucleation. The MMF model represents cloud scale processes by embedding a cloud-resolving model (CRM) within each vertical column of a GCM grid. By explicitly linking ice nucleation to aerosol number concentration, CRM-scale temperature, relative humidity and vertical velocity, the new MMF model simulates the persistent high ice supersaturation and low ice number concentration (10 to 100/L) at cirrus temperatures. The low ice numbermore » is attributed to the dominance of heterogeneous nucleation in ice formation. The new model simulates the observed shift of the ice supersaturation PDF towards higher values at low temperatures following homogeneous nucleation threshold. The MMF models predict a higher frequency of midlatitude supersaturation in the Southern hemisphere and winter hemisphere, which is consistent with previous satellite and in-situ observations. It is shown that compared to a conventional GCM, the MMF is a more powerful model to emulate parameters that evolve over short time scales such as supersaturation. Sensitivity tests suggest that the simulated global distribution of ice clouds is sensitive to the ice nucleation schemes and the distribution of sulfate and dust aerosols. Simulations are also performed to test empirical parameters related to auto-conversion of ice crystals to snow. Results show that with a value of 250 μm for the critical diameter, Dcs, that distinguishes ice crystals from snow, the model can produce good agreement to the satellite retrieved products in terms of cloud ice water path and ice water content, while the total ice water is not sensitive to the specification of Dcs value.« less

  3. Investigating ice nucleation in cirrus clouds with an aerosol-enabled Multiscale Modeling Framework

    SciTech Connect (OSTI)

    Zhang, Chengzhu; Wang, Minghuai; Morrison, H.; Somerville, Richard C.; Zhang, Kai; Liu, Xiaohong; Li, J-L F.

    2014-12-01

    In this study, an aerosol-dependent ice nucleation scheme [Liu and Penner, 2005] has been implemented in an aerosol-enabled multi-scale modeling framework (PNNL MMF) to study ice formation in upper troposphere cirrus clouds through both homogeneous and heterogeneous nucleation. The MMF model represents cloud scale processes by embedding a cloud-resolving model (CRM) within each vertical column of a GCM grid. By explicitly linking ice nucleation to aerosol number concentration, CRM-scale temperature, relative humidity and vertical velocity, the new MMF model simulates the persistent high ice supersaturation and low ice number concentration (10 to 100/L) at cirrus temperatures. The low ice number is attributed to the dominance of heterogeneous nucleation in ice formation. The new model simulates the observed shift of the ice supersaturation PDF towards higher values at low temperatures following homogeneous nucleation threshold. The MMF models predict a higher frequency of midlatitude supersaturation in the Southern hemisphere and winter hemisphere, which is consistent with previous satellite and in-situ observations. It is shown that compared to a conventional GCM, the MMF is a more powerful model to emulate parameters that evolve over short time scales such as supersaturation. Sensitivity tests suggest that the simulated global distribution of ice clouds is sensitive to the ice nucleation schemes and the distribution of sulfate and dust aerosols. Simulations are also performed to test empirical parameters related to auto-conversion of ice crystals to snow. Results show that with a value of 250 ?m for the critical diameter, Dcs, that distinguishes ice crystals from snow, the model can produce good agreement to the satellite retrieved products in terms of cloud ice water path and ice water content, while the total ice water is not sensitive to the specification of Dcs value.

  4. Investigating ice nucleation in cirrus clouds with an aerosol-enabled Multiscale Modeling Framework

    SciTech Connect (OSTI)

    Zhang, Chengzhu; Wang, Minghuai; Morrison, H.; Somerville, Richard C.; Zhang, Kai; Liu, Xiaohong; Li, J-L F.

    2014-11-06

    In this study, an aerosol-dependent ice nucleation scheme [Liu and Penner, 2005] has been implemented in an aerosol-enabled multi-scale modeling framework (PNNL MMF) to study ice formation in upper troposphere cirrus clouds through both homogeneous and heterogeneous nucleation. The MMF model represents cloud scale processes by embedding a cloud-resolving model (CRM) within each vertical column of a GCM grid. By explicitly linking ice nucleation to aerosol number concentration, CRM-scale temperature, relative humidity and vertical velocity, the new MMF model simulates the persistent high ice supersaturation and low ice number concentration (10 to 100/L) at cirrus temperatures. The low ice number is attributed to the dominance of heterogeneous nucleation in ice formation. The new model simulates the observed shift of the ice supersaturation PDF towards higher values at low temperatures following homogeneous nucleation threshold. The MMF models predict a higher frequency of midlatitude supersaturation in the Southern hemisphere and winter hemisphere, which is consistent with previous satellite and in-situ observations. It is shown that compared to a conventional GCM, the MMF is a more powerful model to emulate parameters that evolve over short time scales such as supersaturation. Sensitivity tests suggest that the simulated global distribution of ice clouds is sensitive to the ice nucleation schemes and the distribution of sulfate and dust aerosols. Simulations are also performed to test empirical parameters related to auto-conversion of ice crystals to snow. Results show that with a value of 250 ?m for the critical diameter, Dcs, that distinguishes ice crystals from snow, the model can produce good agreement to the satellite retrieved products in terms of cloud ice water path and ice water content, while the total ice water is not sensitive to the specification of Dcs value.

  5. Multi-scale statistical analysis of coronal solar activity

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

    Gamborino, Diana; del-Castillo-Negrete, Diego; Martinell, Julio J.

    2016-07-08

    Multi-filter images from the solar corona are used to obtain temperature maps that are analyzed using techniques based on proper orthogonal decomposition (POD) in order to extract dynamical and structural information at various scales. Exploring active regions before and after a solar flare and comparing them with quiet regions, we show that the multi-scale behavior presents distinct statistical properties for each case that can be used to characterize the level of activity in a region. Information about the nature of heat transport is also to be extracted from the analysis.

  6. Integrated Global System Modeling Framework | Open Energy Information

    Open Energy Info (EERE)

    System Modeling Framework AgencyCompany Organization: MIT Joint Program on the Science and Policy of Global Change Sector: Climate, Energy Focus Area: Renewable Energy...

  7. Maximization of permanent trapping of CO{sub 2} and co-contaminants in the highest-porosity formations of the Rock Springs Uplift (Southwest Wyoming): experimentation and multi-scale modeling

    SciTech Connect (OSTI)

    Piri, Mohammad

    2014-03-31

    Under this project, a multidisciplinary team of researchers at the University of Wyoming combined state-of-the-art experimental studies, numerical pore- and reservoir-scale modeling, and high performance computing to investigate trapping mechanisms relevant to geologic storage of mixed scCO{sub 2} in deep saline aquifers. The research included investigations in three fundamental areas: (i) the experimental determination of two-­‐phase flow relative permeability functions, relative permeability hysteresis, and residual trapping under reservoir conditions for mixed scCO{sub 2}-­‐brine systems; (ii) improved understanding of permanent trapping mechanisms; (iii) scientifically correct, fine grid numerical simulations of CO{sub 2} storage in deep saline aquifers taking into account the underlying rock heterogeneity. The specific activities included: (1) Measurement of reservoir-­‐conditions drainage and imbibition relative permeabilities, irreducible brine and residual mixed scCO{sub 2} saturations, and relative permeability scanning curves (hysteresis) in rock samples from RSU; (2) Characterization of wettability through measurements of contact angles and interfacial tensions under reservoir conditions; (3) Development of physically-­‐based dynamic core-­‐scale pore network model; (4) Development of new, improved high-­‐ performance modules for the UW-­‐team simulator to provide new capabilities to the existing model to include hysteresis in the relative permeability functions, geomechanical deformation and an equilibrium calculation (Both pore-­‐ and core-­‐scale models were rigorously validated against well-­‐characterized core-­‐ flooding experiments); and (5) An analysis of long term permanent trapping of mixed scCO{sub 2} through high-­‐resolution numerical experiments and analytical solutions. The analysis takes into account formation heterogeneity, capillary trapping, and relative permeability hysteresis.

  8. Multi-scale evaporator architectures for geothermal binary power plants

    SciTech Connect (OSTI)

    Sabau, Adrian S; Nejad, Ali; Klett, James William; Bejan, Adrian

    2016-01-01

    In this paper, novel geometries of heat exchanger architectures are proposed for evaporators that are used in Organic Rankine Cycles. A multi-scale heat exchanger concept was developed by employing successive plenums at several length-scale levels. Flow passages contain features at both macro-scale and micro-scale, which are designed from Constructal Theory principles. Aside from pumping power and overall thermal resistance, several factors were considered in order to fully assess the performance of the new heat exchangers, such as weight of metal structures, surface area per unit volume, and total footprint. Component simulations based on laminar flow correlations for supercritical R134a were used to obtain performance indicators.

  9. A Multiscale Modeling Framework Model (Superparameterized CAM5) with a Higher-Order Turbulence Closure: Model Description and Low-Cloud Simulations

    SciTech Connect (OSTI)

    Wang, Minghuai; Larson, Vincent E.; Ghan, Steven J.; Ovchinnikov, Mikhail; Schanen, D.; Xiao, Heng; Liu, Xiaohong; Rasch, Philip J.; Guo, Zhun

    2015-06-01

    In this study, a higher-order turbulence closure scheme, called Cloud Layers Unified by Binormals (CLUBB), is implemented into a Multi-scale Modeling Framework (MMF) model to improve low cloud simulations. The performance of CLUBB in MMF simulations with two different microphysics configurations (one-moment cloud microphysics without aerosol treatment and two-moment cloud microphysics coupled with aerosol treatment) is evaluated against observations and further compared with results from the Community Atmosphere Model, Version 5 (CAM5) with conventional cloud parameterizations. CLUBB is found to improve low cloud simulations in the MMF, and the improvement is particularly evident in the stratocumulus-to-cumulus transition regions. Compared to the single-moment cloud microphysics, CLUBB with two-moment microphysics produces clouds that are closer to the coast, and agrees better with observations. In the stratocumulus-to cumulus transition regions, CLUBB with two-moment cloud microphysics produces shortwave cloud forcing in better agreement with observations, while CLUBB with single moment cloud microphysics overestimates shortwave cloud forcing. CLUBB is further found to produce quantitatively similar improvements in the MMF and CAM5, with slightly better performance in the MMF simulations (e.g., MMF with CLUBB generally produces low clouds that are closer to the coast than CAM5 with CLUBB). Improved low cloud simulations in MMF make it an even more attractive tool for studying aerosol-cloud-precipitation interactions.

  10. Multi-scale thermalhydraulic analyses performed in Nuresim and Nurisp projects

    SciTech Connect (OSTI)

    Bestion, D.; Lucas, D.; Anglart, H.; Niceno, B.; Vyskocil, L.

    2012-07-01

    The NURESIM and NURISP successive projects of the 6. and 7. European Framework Programs joined the efforts of 21 partners for developing and validating a reference multi-physics and multi-scale platform for reactor simulation. The platform includes system codes, component codes, and also CFD or CMFD simulation tools. Fine scale CFD simulations are useful for a better understanding of physical processes, for the prediction of small scale geometrical effects and for solving problems that require a fine space and/or time resolution. Many important safety issues usually treated at the system scale may now benefit from investigations at a CFD scale. The Pressurized Thermal Shock is investigated using several simulation scales including Direct Numerical Simulation, Large Eddy Simulation, Very Large Eddy Simulation and RANS approaches. At the end a coupling of system code and CFD is applied. Condensation Induced Water-Hammer was also investigated at both CFD and 1-D scale. Boiling flow in a reactor core up to Departure from Nucleate Boiling or Dry-Out is investigated at scales much smaller than the classical subchannel analysis codes. DNS was used to investigate very local processes whereas CFD in both RANS and LES was used to simulate bubbly flow and Euler-Lagrange simulations were used for annular mist flow investigations. Loss of Coolant Accidents are usually treated by system codes. Some related issues are now revisited at the CFD scale. In each case the progress of the analysis is summarized and the benefit of the multi-scale approach is shown. (authors)

  11. Proximity graphs based multi-scale image segmentation

    SciTech Connect (OSTI)

    Skurikhin, Alexei N

    2008-01-01

    We present a novel multi-scale image segmentation approach based on irregular triangular and polygonal tessellations produced by proximity graphs. Our approach consists of two separate stages: polygonal seeds generation followed by an iterative bottom-up polygon agglomeration into larger chunks. We employ constrained Delaunay triangulation combined with the principles known from the visual perception to extract an initial ,irregular polygonal tessellation of the image. These initial polygons are built upon a triangular mesh composed of irregular sized triangles and their shapes are ad'apted to the image content. We then represent the image as a graph with vertices corresponding to the polygons and edges reflecting polygon relations. The segmentation problem is then formulated as Minimum Spanning Tree extraction. We build a successive fine-to-coarse hierarchy of irregular polygonal grids by an iterative graph contraction constructing Minimum Spanning Tree. The contraction uses local information and merges the polygons bottom-up based on local region-and edge-based characteristics.

  12. Multi-Scale Investigation of Sheared Flows In Magnetized Plasmas

    SciTech Connect (OSTI)

    Edward, Jr., Thomas

    2014-09-19

    Flows parallel and perpendicular to magnetic fields in a plasma are important phenomena in many areas of plasma science research. The presence of these spatially inhomogeneous flows is often associated with the stability of the plasma. In fusion plasmas, these sheared flows can be stabilizing while in space plasmas, these sheared flows can be destabilizing. Because of this, there is broad interest in understanding the coupling between plasma stability and plasma flows. This research project has engaged in a study of the plasma response to spatially inhomogeneous plasma flows using three different experimental devices: the Auburn Linear Experiment for Instability Studies (ALEXIS) and the Compact Toroidal Hybrid (CTH) stellarator devices at Auburn University, and the Space Plasma Simulation Chamber (SPSC) at the Naval Research Laboratory. This work has shown that there is a commonality of the plasma response to sheared flows across a wide range of plasma parameters and magnetic field geometries. The goal of this multi-device, multi-scale project is to understand how sheared flows established by the same underlying physical mechanisms lead to different plasma responses in fusion, laboratory, and space plasmas.

  13. Mesoscale Modeling Framework Design: Subcontract Report (Technical Report)

    Office of Scientific and Technical Information (OSTI)

    | SciTech Connect Mesoscale Modeling Framework Design: Subcontract Report Citation Details In-Document Search Title: Mesoscale Modeling Framework Design: Subcontract Report Authors: Chen, L Q ; Tang, M ; Heo, T W ; Wood, B C Publication Date: 2014-01-09 OSTI Identifier: 1116973 Report Number(s): LLNL-SR-648484 DOE Contract Number: W-7405-ENG-48 Resource Type: Technical Report Research Org: Lawrence Livermore National Laboratory (LLNL), Livermore, CA Sponsoring Org: USDOE Country of

  14. MREG V1.1 : a multi-scale image registration algorithm for SAR applications.

    SciTech Connect (OSTI)

    Eichel, Paul H.

    2013-08-01

    MREG V1.1 is the sixth generation SAR image registration algorithm developed by the Signal Processing&Technology Department for Synthetic Aperture Radar applications. Like its predecessor algorithm REGI, it employs a powerful iterative multi-scale paradigm to achieve the competing goals of sub-pixel registration accuracy and the ability to handle large initial offsets. Since it is not model based, it allows for high fidelity tracking of spatially varying terrain-induced misregistration. Since it does not rely on image domain phase, it is equally adept at coherent and noncoherent image registration. This document provides a brief history of the registration processors developed by Dept. 5962 leading up to MREG V1.1, a full description of the signal processing steps involved in the algorithm, and a user's manual with application specific recommendations for CCD, TwoColor MultiView, and SAR stereoscopy.

  15. Multi-Scale Initial Conditions For Cosmological Simulations

    SciTech Connect (OSTI)

    Hahn, Oliver; Abel, Tom; /KIPAC, Menlo Park /ZAH, Heidelberg /HITS, Heidelberg

    2011-11-04

    We discuss a new algorithm to generate multi-scale initial conditions with multiple levels of refinements for cosmological 'zoom-in' simulations. The method uses an adaptive convolution of Gaussian white noise with a real-space transfer function kernel together with an adaptive multi-grid Poisson solver to generate displacements and velocities following first- (1LPT) or second-order Lagrangian perturbation theory (2LPT). The new algorithm achieves rms relative errors of the order of 10{sup -4} for displacements and velocities in the refinement region and thus improves in terms of errors by about two orders of magnitude over previous approaches. In addition, errors are localized at coarse-fine boundaries and do not suffer from Fourier-space-induced interference ringing. An optional hybrid multi-grid and Fast Fourier Transform (FFT) based scheme is introduced which has identical Fourier-space behaviour as traditional approaches. Using a suite of re-simulations of a galaxy cluster halo our real-space-based approach is found to reproduce correlation functions, density profiles, key halo properties and subhalo abundances with per cent level accuracy. Finally, we generalize our approach for two-component baryon and dark-matter simulations and demonstrate that the power spectrum evolution is in excellent agreement with linear perturbation theory. For initial baryon density fields, it is suggested to use the local Lagrangian approximation in order to generate a density field for mesh-based codes that is consistent with the Lagrangian perturbation theory instead of the current practice of using the Eulerian linearly scaled densities.

  16. Next Generation Multi-Scale Quantum Simulation Software for Strongly Correlated Materials

    SciTech Connect (OSTI)

    Jarrell, Mark

    2014-11-18

    The goal of this project was to develop a new formalism for the correlated electron problem, which we call, the Multi Scale Many Body formalism. This report will focus on the work done at the Louisiana State University (LSU) since the mid term report. The LSU group moved from the University of Cincinnati (UC) to LSU in the summer of 2008. In the last full year at UC, only half of the funds were received and it took nearly two years for the funds to be transferred from UC to LSU . This effectively shut down the research at LSU until the transfer was completed in 2011, there were also two no-cost extensions of the grant until August of this year. The grant ended for the other SciDAC partners at Davis and ORNL in 2011. Since the mid term report, the LSU group has published 19 papers [P1-P19] acknowledging this SciDAC, which are listed below. In addition, numerous invited talked acknowledged the SciDAC. Below, we will summarize the work at LSU since the mid-term report and mainly since funding resumed. The projects include the further development of multi-scale methods for correlated systems (1), the study of quantum criticality at finite doping in the Hubbard model (2), the description of a promising new method to study Anderson localization with a million-fold reduction of computational complexity!, the description of other projects (4), and (5) a workshop to close out the project that brought together exascale program developers (Stellar, MPI, OpenMP,...) with applications developers.

  17. New Modularization Framework Transforms FAST Wind Turbine Modeling Tool |

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

    Department of Energy Modularization Framework Transforms FAST Wind Turbine Modeling Tool New Modularization Framework Transforms FAST Wind Turbine Modeling Tool January 6, 2014 - 10:00am Addthis 2013qtr4_fast_large.gif This is an excerpt from the Fourth Quarter 2013 edition of the Wind Program R&D Newsletter. The U.S. Department of Energy's National Renewable Energy Laboratory (NREL) recently released an expanded version of its FAST wind turbine computer-aided engineering tool under a

  18. 3-D HYDRODYNAMIC MODELING IN A GEOSPATIAL FRAMEWORK

    SciTech Connect (OSTI)

    Bollinger, J; Alfred Garrett, A; Larry Koffman, L; David Hayes, D

    2006-08-24

    3-D hydrodynamic models are used by the Savannah River National Laboratory (SRNL) to simulate the transport of thermal and radionuclide discharges in coastal estuary systems. Development of such models requires accurate bathymetry, coastline, and boundary condition data in conjunction with the ability to rapidly discretize model domains and interpolate the required geospatial data onto the domain. To facilitate rapid and accurate hydrodynamic model development, SRNL has developed a pre- and post-processor application in a geospatial framework to automate the creation of models using existing data. This automated capability allows development of very detailed models to maximize exploitation of available surface water radionuclide sample data and thermal imagery.

  19. Time-Varying, Multi-Scale Adaptive System Reliability Analysis of Lifeline Infrastructure Networks

    SciTech Connect (OSTI)

    Gearhart, Jared Lee; Kurtz, Nolan Scot

    2014-09-01

    The majority of current societal and economic needs world-wide are met by the existing networked, civil infrastructure. Because the cost of managing such infrastructure is high and increases with time, risk-informed decision making is essential for those with management responsibilities for these systems. To address such concerns, a methodology that accounts for new information, deterioration, component models, component importance, group importance, network reliability, hierarchical structure organization, and efficiency concerns has been developed. This methodology analyzes the use of new information through the lens of adaptive Importance Sampling for structural reliability problems. Deterioration, multi-scale bridge models, and time-variant component importance are investigated for a specific network. Furthermore, both bridge and pipeline networks are studied for group and component importance, as well as for hierarchical structures in the context of specific networks. Efficiency is the primary driver throughout this study. With this risk-informed approach, those responsible for management can address deteriorating infrastructure networks in an organized manner.

  20. 17.1%-Efficient Multi-Scale-Textured Black Silicon Solar Cells without Dielectric Antireflection Coating

    SciTech Connect (OSTI)

    Toor, F.; Page, M. R.; Branz, H. M.; Yuan, H. C.

    2011-01-01

    In this work we present 17.1%-efficient p-type single crystal Si solar cells with a multi-scale-textured surface and no dielectric antireflection coating. Multi-scale texturing is achieved by a gold-nanoparticle-assisted nanoporous etch after conventional micron scale KOH-based pyramid texturing (pyramid black etching). By incorporating geometric enhancement of antireflection, this multi-scale texturing reduces the nanoporosity depth required to make silicon `black' compared to nanoporous planar surfaces. As a result, it improves short-wavelength spectral response (blue response), previously one of the major limiting factors in `black-Si' solar cells. With multi-scale texturing, the spectrum-weighted average reflectance from 350- to 1000-nm wavelength is below 2% with a 100-nm deep nanoporous layer. In comparison, roughly 250-nm deep nanopores are needed to achieve similar reflectance on planar surface. Here, we characterize surface morphology, reflectivity and solar cell performance of the multi-scale textured solar cells.

  1. High-Resolution Global Modeling of the Effects of Subgrid-Scale Clouds and Turbulence on Precipitating Cloud Systems

    SciTech Connect (OSTI)

    Bogenschutz, Peter; Moeng, Chin-Hoh

    2015-10-13

    The PI’s at the National Center for Atmospheric Research (NCAR), Chin-Hoh Moeng and Peter Bogenschutz, have primarily focused their time on the implementation of the Simplified-Higher Order Turbulence Closure (SHOC; Bogenschutz and Krueger 2013) to the Multi-scale Modeling Framework (MMF) global model and testing of SHOC on deep convective cloud regimes.

  2. 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.

  3. Geoelectrical Measurement of Multi-Scale Mass Transfer Parameters

    SciTech Connect (OSTI)

    Day-Lewis, Frederick David; Singha, Kamini; Johnson, Timothy C.; Haggerty, Roy; Binley, Andrew; Lane, John W.

    2014-11-25

    Mass transfer affects contaminant transport and is thought to control the efficiency of aquifer remediation at a number of sites within the Department of Energy (DOE) complex. An improved understanding of mass transfer is critical to meeting the enormous scientific and engineering challenges currently facing DOE. Informed design of site remedies and long-term stewardship of radionuclide-contaminated sites will require new cost-effective laboratory and field techniques to measure the parameters controlling mass transfer spatially and across a range of scales. In this project, we sought to capitalize on the geophysical signatures of mass transfer. Previous numerical modeling and pilot-scale field experiments suggested that mass transfer produces a geoelectrical signature—a hysteretic relation between sampled (mobile-domain) fluid conductivity and bulk (mobile + immobile) conductivity—over a range of scales relevant to aquifer remediation. In this work, we investigated the geoelectrical signature of mass transfer during tracer transport in a series of controlled experiments to determine the operation of controlling parameters, and also investigated the use of complex-resistivity (CR) as a means of quantifying mass transfer parameters in situ without tracer experiments. In an add-on component to our grant, we additionally considered nuclear magnetic resonance (NMR) to help parse mobile from immobile porosities. Including the NMR component, our revised study objectives were to: 1. Develop and demonstrate geophysical approaches to measure mass-transfer parameters spatially and over a range of scales, including the combination of electrical resistivity monitoring, tracer tests, complex resistivity, nuclear magnetic resonance, and materials characterization; and 2. Provide mass-transfer estimates for improved understanding of contaminant fate and transport at DOE sites, such as uranium transport at the Hanford 300 Area. To achieve our objectives, we implemented a 3

  4. COLLOQUIUM - PLEASE NOTE SPECIAL DATE/TIME: The Magnetospheric MultiScale

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

    Mission Investigation of Magnetic Reconnection | Princeton Plasma Physics Lab February 21, 2013, 10:30am to 12:00pm Colloquia MBG Auditorium COLLOQUIUM - PLEASE NOTE SPECIAL DATE/TIME: The Magnetospheric MultiScale Mission Investigation of Magnetic Reconnection Professor Roy Torbert University of New Hampshire Presentation: File TC21FEB2013_RBTorbert_COMPRESSED.pptx In late fall 2014, NASA will launch the Magnetospheric Multiscale (MMS) mission to study the kinetic physics of magnetic

  5. AN INTEGRATED MODELING FRAMEWORK FOR CARBON MANAGEMENT TECHNOLOGIES

    SciTech Connect (OSTI)

    Anand B. Rao; Edward S. Rubin; Michael B. Berkenpas

    2004-03-01

    CO{sub 2} capture and storage (CCS) is gaining widespread interest as a potential method to control greenhouse gas emissions from fossil fuel sources, especially electric power plants. Commercial applications of CO{sub 2} separation and capture technologies are found in a number of industrial process operations worldwide. Many of these capture technologies also are applicable to fossil fuel power plants, although applications to large-scale power generation remain to be demonstrated. This report describes the development of a generalized modeling framework to assess alternative CO{sub 2} capture and storage options in the context of multi-pollutant control requirements for fossil fuel power plants. The focus of the report is on post-combustion CO{sub 2} capture using amine-based absorption systems at pulverized coal-fired plants, which are the most prevalent technology used for power generation today. The modeling framework builds on the previously developed Integrated Environmental Control Model (IECM). The expanded version with carbon sequestration is designated as IECM-cs. The expanded modeling capability also includes natural gas combined cycle (NGCC) power plants and integrated coal gasification combined cycle (IGCC) systems as well as pulverized coal (PC) plants. This report presents details of the performance and cost models developed for an amine-based CO{sub 2} capture system, representing the baseline of current commercial technology. The key uncertainties and variability in process design, performance and cost parameters which influence the overall cost of carbon mitigation also are characterized. The new performance and cost models for CO{sub 2} capture systems have been integrated into the IECM-cs, along with models to estimate CO{sub 2} transport and storage costs. The CO{sub 2} control system also interacts with other emission control technologies such as flue gas desulfurization (FGD) systems for SO{sub 2} control. The integrated model is applied to

  6. On the Thermodynamics of Framework Breathing: A Free Energy Model...

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

    ...jp311601q Abstract: When adsorbing guest molecules, the porous metal-organic framework MIL-53(Cr) may vary its cell parameters drastically while retaining its crystallinity. ...

  7. SEME FRAMEWORK

    Energy Science and Technology Software Center (OSTI)

    003284MLTPL00 Sequentially Executed Model Evaluation Framework https://software.sandia.gov/svn/teva/canary

  8. MeshMaker: Configurable Meshing Framework for Eco-Hydrology Models

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

    Nathan Collier; Jitendra Kumar

    2016-02-09

    MeshMaker is a Python-based framework for generation of high quality structured and unstructured grid computational meshes for Eco-Hydrological models.

  9. 17.1%-Efficient Multi-Scale-Textured Black Silicon Solar Cells without Dielectric Antireflection Coating: Preprint

    SciTech Connect (OSTI)

    Toor, F.; Page, M. R.; Branz, H. M.; Yuan, H. C.

    2011-07-01

    In this work we present 17.1%-efficient p-type single crystal Si solar cells with a multi-scale-textured surface and no dielectric antireflection coating. Multi-scale texturing is achieved by a gold-nanoparticle-assisted nanoporous etch after conventional micron scale KOH-based pyramid texturing (pyramid black etching). By incorporating geometric enhancement of antireflection, this multi-scale texturing reduces the nanoporosity depth required to make silicon 'black' compared to nanoporous planar surfaces. As a result, it improves short-wavelength spectral response (blue response), previously one of the major limiting factors in 'black-Si' solar cells. With multi-scale texturing, the spectrum-weighted average reflectance from 350- to 1000-nm wavelength is below 2% with a 100-nm deep nanoporous layer. In comparison, roughly 250-nm deep nanopores are needed to achieve similar reflectance on planar surface. Here, we characterize surface morphology, reflectivity and solar cell performance of the multi-scale textured solar cells.

  10. Collaborative Project. A Flexible Atmospheric Modeling Framework for the Community Earth System Model (CESM)

    SciTech Connect (OSTI)

    Gettelman, Andrew

    2015-10-01

    In this project we have been upgrading the Multiscale Modeling Framework (MMF) in the Community Atmosphere Model (CAM), also known as Super-Parameterized CAM (SP-CAM). This has included a major effort to update the coding standards and interface with CAM so that it can be placed on the main development trunk. It has also included development of a new software structure for CAM to be able to handle sub-grid column information. These efforts have formed the major thrust of the work.

  11. Integration of the DAYCENT Biogeochemical Model within a Multi-Model Framework

    SciTech Connect (OSTI)

    David Muth

    2012-07-01

    Agricultural residues are the largest near term source of cellulosic 13 biomass for bioenergy production, but removing agricultural residues sustainably 14 requires considering the critical roles that residues play in the agronomic system. 15 Determining sustainable removal rates for agricultural residues has received 16 significant attention and integrated modeling strategies have been built to evaluate 17 sustainable removal rates considering soil erosion and organic matter constraints. 18 However the current integrated model does not quantitatively assess soil carbon 19 and long term crop yields impacts of residue removal. Furthermore the current 20 integrated model does not evaluate the greenhouse gas impacts of residue 21 removal, specifically N2O and CO2 gas fluxes from the soil surface. The DAYCENT 22 model simulates several important processes for determining agroecosystem 23 performance. These processes include daily Nitrogen-gas flux, daily carbon dioxide 24 flux from soil respiration, soil organic carbon and nitrogen, net primary productivity, 25 and daily water and nitrate leaching. Each of these processes is an indicator of 26 sustainability when evaluating emerging cellulosic biomass production systems for 27 bioenergy. A potentially vulnerable cellulosic biomass resource is agricultural 28 residues. This paper presents the integration of the DAYCENT model with the 29 existing integration framework modeling tool to investigate additional environment 30 impacts of agricultural residue removal. The integrated model is extended to 31 facilitate two-way coupling between DAYCENT and the existing framework. The 32 extended integrated model is applied to investigate additional environmental 33 impacts from a recent sustainable agricultural residue removal dataset. The 34 integrated model with DAYCENT finds some differences in sustainable removal 35 rates compared to previous results for a case study county in Iowa. The extended 36 integrated model with

  12. The Community Earth System Model: A Framework for Collaborative...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: USDOE Country of Publication: United States Language: English Subject: Community Earth System Model; global coupled model; atmosperic chemistry Word Cloud More Like ...

  13. MULTI-SCALE MORPHOLOGICAL ANALYSIS OF SDSS DR5 SURVEY USING THE METRIC SPACE TECHNIQUE

    SciTech Connect (OSTI)

    Wu Yongfeng; Batuski, David J.; Khalil, Andre

    2009-12-20

    Following the novel development and adaptation of the Metric Space Technique (MST), a multi-scale morphological analysis of the Sloan Digital Sky Survey (SDSS) Data Release 5 (DR5) was performed. The technique was adapted to perform a space-scale morphological analysis by filtering the galaxy point distributions with a smoothing Gaussian function, thus giving quantitative structural information on all size scales between 5 and 250 Mpc. The analysis was performed on a dozen slices of a volume of space containing many newly measured galaxies from the SDSS DR5 survey. Using the MST, observational data were compared to galaxy samples taken from N-body simulations with current best estimates of cosmological parameters and from random catalogs. By using the maximal ranking method among MST output functions, we also develop a way to quantify the overall similarity of the observed samples with the simulated samples.

  14. The Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFC Focused on Hanford’s 300 Area Uranium Plume Quality Assurance Project Plan

    SciTech Connect (OSTI)

    Fix, N. J.

    2008-01-31

    The purpose of the project is to conduct research at an Integrated Field-Scale Research Challenge Site in the Hanford Site 300 Area, CERCLA OU 300-FF-5 (Figure 1), to investigate multi-scale mass transfer processes associated with a subsurface uranium plume impacting both the vadose zone and groundwater. The project will investigate a series of science questions posed for research related to the effect of spatial heterogeneities, the importance of scale, coupled interactions between biogeochemical, hydrologic, and mass transfer processes, and measurements/approaches needed to characterize a mass-transfer dominated system. The research will be conducted by evaluating three (3) different hypotheses focused on multi-scale mass transfer processes in the vadose zone and groundwater, their influence on field-scale U(VI) biogeochemistry and transport, and their implications to natural systems and remediation. The project also includes goals to 1) provide relevant materials and field experimental opportunities for other ERSD researchers and 2) generate a lasting, accessible, and high-quality field experimental database that can be used by the scientific community for testing and validation of new conceptual and numerical models of subsurface reactive transport.

  15. New Framework Transforms FAST Wind Turbine Modeling Tool (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2014-04-01

    A recent overhaul of the tool makes it a powerful, robust, and flexible modeling software to aid the development of innovative wind and water power technologies.

  16. A MULTISCALE, CELL-BASED FRAMEWORK FOR MODELING CANCER DEVELOPMENT

    SciTech Connect (OSTI)

    JIANG, YI

    2007-01-16

    Cancer remains to be one of the leading causes of death due to diseases. We use a systems approach that combines mathematical modeling, numerical simulation, in vivo and in vitro experiments, to develop a predictive model that medical researchers can use to study and treat cancerous tumors. The multiscale, cell-based model includes intracellular regulations, cellular level dynamics and intercellular interactions, and extracellular level chemical dynamics. The intracellular level protein regulations and signaling pathways are described by Boolean networks. The cellular level growth and division dynamics, cellular adhesion and interaction with the extracellular matrix is described by a lattice Monte Carlo model (the Cellular Potts Model). The extracellular dynamics of the signaling molecules and metabolites are described by a system of reaction-diffusion equations. All three levels of the model are integrated through a hybrid parallel scheme into a high-performance simulation tool. The simulation results reproduce experimental data in both avasular tumors and tumor angiogenesis. By combining the model with experimental data to construct biologically accurate simulations of tumors and their vascular systems, this model will enable medical researchers to gain a deeper understanding of the cellular and molecular interactions associated with cancer progression and treatment.

  17. Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

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

    Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; Hanks, Byron W.; Foulk, James W.; Battaile, Corbett C.

    2016-04-25

    Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

  18. Design theoretic analysis of three system modeling frameworks.

    SciTech Connect (OSTI)

    McDonald, Michael James

    2007-05-01

    This paper analyzes three simulation architectures from the context of modeling scalability to address System of System (SoS) and Complex System problems. The paper first provides an overview of the SoS problem domain and reviews past work in analyzing model and general system complexity issues. It then identifies and explores the issues of vertical and horizontal integration as well as coupling and hierarchical decomposition as the system characteristics and metrics against which the tools are evaluated. In addition, it applies Nam Suh's Axiomatic Design theory as a construct for understanding coupling and its relationship to system feasibility. Next it describes the application of MATLAB, Swarm, and Umbra (three modeling and simulation approaches) to modeling swarms of Unmanned Flying Vehicle (UAV) agents in relation to the chosen characteristics and metrics. Finally, it draws general conclusions for analyzing model architectures that go beyond those analyzed. In particular, it identifies decomposition along phenomena of interaction and modular system composition as enabling features for modeling large heterogeneous complex systems.

  19. Model Components of the Certification Framework for Geologic Carbon Sequestration Risk Assessment

    SciTech Connect (OSTI)

    Oldenburg, Curtis M.; Bryant, Steven L.; Nicot, Jean-Philippe; Kumar, Navanit; Zhang, Yingqi; Jordan, Preston; Pan, Lehua; Granvold, Patrick; Chow, Fotini K.

    2009-06-01

    We have developed a framework for assessing the leakage risk of geologic carbon sequestration sites. This framework, known as the Certification Framework (CF), emphasizes wells and faults as the primary potential leakage conduits. Vulnerable resources are grouped into compartments, and impacts due to leakage are quantified by the leakage flux or concentrations that could potentially occur in compartments under various scenarios. The CF utilizes several model components to simulate leakage scenarios. One model component is a catalog of results of reservoir simulations that can be queried to estimate plume travel distances and times, rather than requiring CF users to run new reservoir simulations for each case. Other model components developed for the CF and described here include fault characterization using fault-population statistics; fault connection probability using fuzzy rules; well-flow modeling with a drift-flux model implemented in TOUGH2; and atmospheric dense-gas dispersion using a mesoscale weather prediction code.

  20. A Flexible Atmospheric Modeling Framework for the CESM

    SciTech Connect (OSTI)

    Randall, David; Heikes, Ross; Konor, Celal

    2014-11-12

    We have created two global dynamical cores based on the unified system of equations and Z-grid staggering on an icosahedral grid, which are collectively called UZIM (Unified Z-grid Icosahedral Model). The z-coordinate version (UZIM-height) can be run in hydrostatic and nonhydrostatic modes. The sigma-coordinate version (UZIM-sigma) runs in only hydrostatic mode. The super-parameterization has been included as a physics option in both models. The UZIM versions with the super-parameterization are called SUZI. With SUZI-height, we have completed aquaplanet runs. With SUZI-sigma, we are making aquaplanet runs and realistic climate simulations. SUZI-sigma includes realistic topography and a SiB3 model to parameterize the land-surface processes.

  1. Multiscale Simulation Framework for Coupled Fluid Flow and Mechanical Deformation

    SciTech Connect (OSTI)

    Tchelepi, Hamdi

    2014-11-14

    A multiscale linear-solver framework for the pressure equation associated with flow in highly heterogeneous porous formations was developed. The multiscale based approach is cast in a general algebraic form, which facilitates integration of the new scalable linear solver in existing flow simulators. The Algebraic Multiscale Solver (AMS) is employed as a preconditioner within a multi-stage strategy. The formulations investigated include the standard MultiScale Finite-Element (MSFE) andMultiScale Finite-Volume (MSFV) methods. The local-stage solvers include incomplete factorization and the so-called Correction Functions (CF) associated with the MSFV approach. Extensive testing of AMS, as an iterative linear solver, indicate excellent convergence rates and computational scalability. AMS compares favorably with advanced Algebraic MultiGrid (AMG) solvers for highly detailed three-dimensional heterogeneous models. Moreover, AMS is expected to be especially beneficial in solving time-dependent problems of coupled multiphase flow and transport in large-scale subsurface formations.

  2. Using Multi-scale Dynamic Rupture Models to Improve Ground Motion...

    Office of Scientific and Technical Information (OSTI)

    Close Cite: Bibtex Format Close 0 pages in this document matching the terms "" Search For Terms: Enter terms in the toolbar above to search the full text of this document for ...

  3. Multi-Scale Modeling Tools to Enable Manufacturing-Informed Design...

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

    More Documents & Publications Vehicle Technologies Office Merit Review 2014: Development of Computer-Aided Design Tools for Automotive Batteries Vehicle Technologies Office Merit ...

  4. Using Multi-scale Dynamic Rupture Models to Improve Ground Motion...

    Office of Scientific and Technical Information (OSTI)

    Sponsoring Org: SC OFFICE OF ADVANCED SCIENTIFIC COMPUTING RESEARC Country of Publication: United States Language: ENGLISH Word Cloud More Like This Full Text preview image File ...

  5. Watt-Sun: A Multi-Scale, Multi-Model, Machine-Learning Solar...

    Broader source: Energy.gov (indexed) [DOE]

    APPROACH watt sun diffusive irradiance gif w key.gif Similar to the recently demonstrated ... solar forecasting technology (short: Watt-sun), which leverages new data processing ...

  6. Spatiotemporal nonpoint source pollution water quality management framework using bi-directional model-GIS linkage

    SciTech Connect (OSTI)

    Faizullabhoy, M.S.; Yoon, J.

    1999-07-01

    A framework for water quality assessment and management purposes was developed. In this framework, a bilateral linkage was implemented between the distributed model, Agricultural Nonpoint Source Pollution Model (AGNPS) and the Geographic Information System (GIS) to investigate a spatiotemporal nonpoint source pollution problem from a 750-acre watershed in the NSGA (Naval Security Group Activity) Northwest base at the Virginia/North Carolina border. AGNPS is an event-based, distributed parameter model that simulates runoff and the transport of sediment and nutrients (nitrogen and phosphorus) from predominantly agricultural watersheds. In this study rather than manually implementing AGNPS simulation, extracted data are integrated in an automated fashion through a direct bilateral linkage framework between the AGNPS model engine and the GIS. This bilateral linkage framework resulted in a powerful, up-to-date tool that would be capable of monitoring and instantaneously visualizing the transport of any pollutant as well as effectively identifying critical areas of the nonpoint source (NPS) pollution. The framework also allowed the various what if scenarios to support the decision-making processes. Best Management Practices (BMP) for the watershed can be generated in a close loop iterative scheme, until predefined management objectives are achieved. Simulated results showed that the optimal BMP scenario achieved an average reduction of about 41% in soluble and sediment-attached nitrogen and about 62% reduction in soluble and sediment phosphorus from current NPS pollution levels.

  7. A modeling framework for investment planning in interdependent infrastructures in multi-hazard environments.

    SciTech Connect (OSTI)

    Brown, Nathanael J. K.; Gearhart, Jared Lee; Jones, Dean A.; Nozick, Linda Karen; Prince, Michael

    2013-09-01

    Currently, much of protection planning is conducted separately for each infrastructure and hazard. Limited funding requires a balance of expenditures between terrorism and natural hazards based on potential impacts. This report documents the results of a Laboratory Directed Research&Development (LDRD) project that created a modeling framework for investment planning in interdependent infrastructures focused on multiple hazards, including terrorism. To develop this framework, three modeling elements were integrated: natural hazards, terrorism, and interdependent infrastructures. For natural hazards, a methodology was created for specifying events consistent with regional hazards. For terrorism, we modeled the terrorist's actions based on assumptions regarding their knowledge, goals, and target identification strategy. For infrastructures, we focused on predicting post-event performance due to specific terrorist attacks and natural hazard events, tempered by appropriate infrastructure investments. We demonstrate the utility of this framework with various examples, including protection of electric power, roadway, and hospital networks.

  8. Progress in coupling Land Ice and Ocean Models in the MPAS Framework

    Office of Scientific and Technical Information (OSTI)

    (Conference) | SciTech Connect Progress in coupling Land Ice and Ocean Models in the MPAS Framework Citation Details In-Document Search Title: Progress in coupling Land Ice and Ocean Models in the MPAS Framework Authors: Hoffman, Matthew J. [1] + Show Author Affiliations Los Alamos National Laboratory Publication Date: 2013-02-14 OSTI Identifier: 1063255 Report Number(s): LA-UR-13-20973 DOE Contract Number: AC52-06NA25396 Resource Type: Conference Resource Relation: Conference: Community

  9. An approximate framework for quantum transport calculation with model order reduction

    SciTech Connect (OSTI)

    Chen, Quan; Li, Jun; Yam, Chiyung; Zhang, Yu; Wong, Ngai; Chen, Guanhua

    2015-04-01

    A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of a new formulation, called the X-formulation, for single-energy density calculation based on the solution of sparse linear systems, and a projection-based nonlinear model order reduction (MOR) approach to address the large number of energy points required for large applied biases. The advantages of the new methods are confirmed by numerical experiments.

  10. Overview of the synergia 3-D multi-particle dynamics modeling framework

    SciTech Connect (OSTI)

    Spentzouris, P.; Amundson, J.F.; Dechow, D.R.; /Tech-X, Boulder

    2005-05-01

    High precision modeling of space-charge effects is essential for designing future accelerators as well as optimizing the performance of existing machines. Synergia is a high-fidelity parallel beam dynamics simulation package with fully three dimensional space-charge capabilities and a higher-order optics implementation. We describe the Synergia framework and model benchmarks we obtained by comparing to semi-analytic results and other codes. We also present Synergia simulations of the Fermilab Booster accelerator and comparisons with experiment.

  11. Steady-State Gyrokinetics Transport Code (SSGKT), A Scientific Application Partnership with the Framework Application for Core-Edge Transport Simulations, Final Report

    SciTech Connect (OSTI)

    Fahey, Mark R.; Candy, Jeff

    2013-11-07

    This project initiated the development of TGYRO ? a steady-state Gyrokinetic transport code (SSGKT) that integrates micro-scale GYRO turbulence simulations into a framework for practical multi-scale simulation of conventional tokamaks as well as future reactors. Using a lightweight master transport code, multiple independent (each massively parallel) gyrokinetic simulations are coordinated. The capability to evolve profiles using the TGLF model was also added to TGYRO and represents a more typical use-case for TGYRO. The goal of the project was to develop a steady-state Gyrokinetic transport code (SSGKT) that integrates micro-scale gyrokinetic turbulence simulations into a framework for practical multi-scale simulation of a burning plasma core ? the International Thermonuclear Experimental Reactor (ITER) in particular. This multi-scale simulation capability will be used to predict the performance (the fusion energy gain, Q) given the H-mode pedestal temperature and density. At present, projections of this type rely on transport models like GLF23, which are based on rather approximate fits to the results of linear and nonlinear simulations. Our goal is to make these performance projections with precise nonlinear gyrokinetic simulations. The method of approach is to use a lightweight master transport code to coordinate multiple independent (each massively parallel) gyrokinetic simulations using the GYRO code. This project targets the practical multi-scale simulation of a reactor core plasma in order to predict the core temperature and density profiles given the H-mode pedestal temperature and density. A master transport code will provide feedback to O(16) independent gyrokinetic simulations (each massively parallel). A successful feedback scheme offers a novel approach to predictive modeling of an important national and international problem. Success in this area of fusion simulations will allow US scientists to direct the research path of ITER over the next two

  12. Uncertainty Analysis Framework - Hanford Site-Wide Groundwater Flow and Transport Model

    SciTech Connect (OSTI)

    Cole, Charles R.; Bergeron, Marcel P.; Murray, Christopher J.; Thorne, Paul D.; Wurstner, Signe K.; Rogers, Phillip M.

    2001-11-09

    Pacific Northwest National Laboratory (PNNL) embarked on a new initiative to strengthen the technical defensibility of the predictions being made with a site-wide groundwater flow and transport model at the U.S. Department of Energy Hanford Site in southeastern Washington State. In FY 2000, the focus of the initiative was on the characterization of major uncertainties in the current conceptual model that would affect model predictions. The long-term goals of the initiative are the development and implementation of an uncertainty estimation methodology in future assessments and analyses using the site-wide model. This report focuses on the development and implementation of an uncertainty analysis framework.

  13. A modern solver framework to manage solution algorithms in the Community Earth System Model

    SciTech Connect (OSTI)

    Evans, Katherine J [ORNL; Worley, Patrick H [ORNL; Nichols, Dr Jeff A [ORNL; WhiteIII, James B [National Center for Atmospheric Research (NCAR); Salinger, Andy [Sandia National Laboratories (SNL); Price, Stephen [Los Alamos National Laboratory (LANL); Lemieux, Jean-Francois [New York University; Lipscomb, William [Los Alamos National Laboratory (LANL); Perego, Mauro [Florida State University; Vertenstein, Mariana [National Center for Atmospheric Research (NCAR); Edwards, Jim [IBM and National Center for Atmospheric Research

    2012-01-01

    Global Earth-system models (ESM) can now produce simulations that resolve ~50 km features and include finer-scale, interacting physical processes. In order to achieve these scale-length solutions, ESMs require smaller time steps, which limits parallel performance. Solution methods that overcome these bottlenecks can be quite intricate, and there is no single set of algorithms that perform well across the range of problems of interest. This creates significant implementation challenges, which is further compounded by complexity of ESMs. Therefore, prototyping and evaluating new algorithms in these models requires a software framework that is flexible, extensible, and easily introduced into the existing software. We describe our efforts to create a parallel solver framework that links the Trilinos library of solvers to Glimmer-CISM, a continental ice sheet model used in the Community Earth System Model (CESM). We demonstrate this framework within both current and developmental versions of Glimmer-CISM and provide strategies for its integration into the rest of the CESM.

  14. Recent numerical and algorithmic advances within the volume tracking framework for modeling interfacial flows

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

    François, Marianne M.

    2015-05-28

    A review of recent advances made in numerical methods and algorithms within the volume tracking framework is presented. The volume tracking method, also known as the volume-of-fluid method has become an established numerical approach to model and simulate interfacial flows. Its advantage is its strict mass conservation. However, because the interface is not explicitly tracked but captured via the material volume fraction on a fixed mesh, accurate estimation of the interface position, its geometric properties and modeling of interfacial physics in the volume tracking framework remain difficult. Several improvements have been made over the last decade to address these challenges.more » In this study, the multimaterial interface reconstruction method via power diagram, curvature estimation via heights and mean values and the balanced-force algorithm for surface tension are highlighted.« less

  15. A Framework for Organizing Current and Future Electric Utility Regulatory and Business Models

    Broader source: Energy.gov [DOE]

    In this report, we will present a descriptive and organizational framework for incremental and fundamental changes to regulatory and utility business models in the context of clean energy public policy goals. We will also discuss the regulated utility's role in providing value-added services that relate to distributed energy resources, identify the "openness" of customer information and utility networks necessary to facilitate change, and discuss the relative risks, and the shifting of risks, for utilities and customers.

  16. A Subbasin-based framework to represent land surface processes in an Earth System Model

    SciTech Connect (OSTI)

    Tesfa, Teklu K.; Li, Hongyi; Leung, Lai-Yung R.; Huang, Maoyi; Ke, Yinghai; Sun, Yu; Liu, Ying

    2014-05-20

    Realistically representing spatial heterogeneity and lateral land surface processes within and between modeling units in earth system models is important because of their implications to surface energy and water exchange. The traditional approach of using regular grids as computational units in land surface models and earth system models may lead to inadequate representation of lateral movements of water, energy and carbon fluxes, especially when the grid resolution increases. Here a new subbasin-based framework is introduced in the Community Land Model (CLM), which is the land component of the Community Earth System Model (CESM). Local processes are represented assuming each subbasin as a grid cell on a pseudo grid matrix with no significant modifications to the existing CLM modeling structure. Lateral routing of water within and between subbasins is simulated with the subbasin version of a recently-developed physically based routing model, Model for Scale Adaptive River Routing (MOSART). As an illustration, this new framework is implemented in the topographically diverse region of the U.S. Pacific Northwest. The modeling units (subbasins) are delineated from high-resolution Digital Elevation Model while atmospheric forcing and surface parameters are remapped from the corresponding high resolution datasets. The impacts of this representation on simulating hydrologic processes are explored by comparing it with the default (grid-based) CLM representation. In addition, the effects of DEM resolution on parameterizing topography and the subsequent effects on runoff processes are investigated. Limited model evaluation and comparison showed that small difference between the averaged forcing can lead to more significant difference in the simulated runoff and streamflow because of nonlinear horizontal processes. Topographic indices derived from high resolution DEM may not improve the overall water balance, but affect the partitioning between surface and subsurface runoff

  17. Natural Tracers and Multi-Scale Assessment of Caprock Sealing Behavior: A Case Study of the Kirtland Formation, San Juan Basin

    SciTech Connect (OSTI)

    Jason Heath; Brian McPherson; Thomas Dewers

    2011-03-15

    The assessment of caprocks for geologic CO{sub 2} storage is a multi-scale endeavor. Investigation of a regional caprock - the Kirtland Formation, San Juan Basin, USA - at the pore-network scale indicates high capillary sealing capacity and low permeabilities. Core and wellscale data, however, indicate a potential seal bypass system as evidenced by multiple mineralized fractures and methane gas saturations within the caprock. Our interpretation of {sup 4}He concentrations, measured at the top and bottom of the caprock, suggests low fluid fluxes through the caprock: (1) Of the total {sup 4}He produced in situ (i.e., at the locations of sampling) by uranium and thorium decay since deposition of the Kirtland Formation, a large portion still resides in the pore fluids. (2) Simple advection-only and advection-diffusion models, using the measured {sup 4}He concentrations, indicate low permeability ({approx}10-20 m{sup 2} or lower) for the thickness of the Kirtland Formation. These findings, however, do not guarantee the lack of a large-scale bypass system. The measured data, located near the boundary conditions of the models (i.e., the overlying and underlying aquifers), limit our testing of conceptual models and the sensitivity of model parameterization. Thus, we suggest approaches for future studies to better assess the presence or lack of a seal bypass system at this particular site and for other sites in general.

  18. A second gradient theoretical framework for hierarchical multiscale modeling of materials

    SciTech Connect (OSTI)

    Luscher, Darby J; Bronkhorst, Curt A; Mc Dowell, David L

    2009-01-01

    A theoretical framework for the hierarchical multiscale modeling of inelastic response of heterogeneous materials has been presented. Within this multiscale framework, the second gradient is used as a non local kinematic link between the response of a material point at the coarse scale and the response of a neighborhood of material points at the fine scale. Kinematic consistency between these scales results in specific requirements for constraints on the fluctuation field. The wryness tensor serves as a second-order measure of strain. The nature of the second-order strain induces anti-symmetry in the first order stress at the coarse scale. The multiscale ISV constitutive theory is couched in the coarse scale intermediate configuration, from which an important new concept in scale transitions emerges, namely scale invariance of dissipation. Finally, a strategy for developing meaningful kinematic ISVs and the proper free energy functions and evolution kinetics is presented.

  19. 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.

  20. EFFECTS OF PORE STRUCTURE CHANGE AND MULTI-SCALE HETEROGENEITY ON CONTAMINANT TRANSPORT AND REACTION RATE UPSCALING

    SciTech Connect (OSTI)

    Lindquist, W. Brent; Jones, Keith W.; Um, Wooyong; Rockhold, mark; Peters, Catherine A.; Celia, Michael A.

    2013-02-15

    secondary mineral precipitates (cancrinite), conducting experiments under conditions with and without Al allowed us to experimentally separate the conditions that lead to quartz dissolution from the conditions that lead to quartz dissolution plus cancrinite precipitation. Consistent with our expectations, in the experiments without Al, there was a substantial reduction in volume of the solid matrix. With Al there was a net increase in the volume of the solid matrix. The rate and extent of reaction was found to increase with temperature. These results demonstrate a successful effort to identify conditions that lead to increases and conditions that lead to decreases in solid matrix volume due to reactions of caustic tank wastes with quartz sands. In addition, we have begun to work with slightly larger, intermediate-scale columns packed with Hanford natural sediments and quartz. Similar dissolution and precipitation were observed in these colums. The measurements are being interpreted with reactive transport modeling using STOMP; preliminary observations are reported here. 2) Multi-Scale Imaging and Analysis. Mineral dissolution and precipitation rates within a porous medium will be different in different pores due to natural heterogeneity and the heterogeneity that is created from the reactions themselves. We used a combination of X-ray computed microtomography, backscattered electron and energy dispersive X-ray spectroscopy combined with computational image analysis to quantify pore structure, mineral distribution, structure changes and fluid-air and fluid-grain interfaces. ? Results and Key Findings: Three of the columns from the reactive flow experiments at PNNL (S1, S3, S4) were imaged using 3D X-ray computed microtomography (XCMT) at BNL and analyzed using 3DMA-rock at SUNY Stony Brook. The imaging results support the mass balance findings reported by Dr. Ums group, regarding the substantial dissolution of quartz in column S1. An important observation is that of grain

  1. Modeling Framework and Validation of a Smart Grid and Demand Response System for Wind Power Integration

    SciTech Connect (OSTI)

    Broeer, Torsten; Fuller, Jason C.; Tuffner, Francis K.; Chassin, David P.; Djilali, Ned

    2014-01-31

    Electricity generation from wind power and other renewable energy sources is increasing, and their variability introduces new challenges to the power system. The emergence of smart grid technologies in recent years has seen a paradigm shift in redefining the electrical system of the future, in which controlled response of the demand side is used to balance fluctuations and intermittencies from the generation side. This paper presents a modeling framework for an integrated electricity system where loads become an additional resource. The agent-based model represents a smart grid power system integrating generators, transmission, distribution, loads and market. The model incorporates generator and load controllers, allowing suppliers and demanders to bid into a Real-Time Pricing (RTP) electricity market. The modeling framework is applied to represent a physical demonstration project conducted on the Olympic Peninsula, Washington, USA, and validation simulations are performed using actual dynamic data. Wind power is then introduced into the power generation mix illustrating the potential of demand response to mitigate the impact of wind power variability, primarily through thermostatically controlled loads. The results also indicate that effective implementation of Demand Response (DR) to assist integration of variable renewable energy resources requires a diversity of loads to ensure functionality of the overall system.

  2. Atomic charges for modeling metal–organic frameworks: Why and how

    SciTech Connect (OSTI)

    Hamad, Said Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel

    2015-03-15

    Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.

  3. Spectral solver for multi-scale plasma physics simulations with dynamically adaptive number of moments

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

    Vencels, Juris; Delzanno, Gian Luca; Johnson, Alec; Peng, Ivy Bo; Laure, Erwin; Markidis, Stefano

    2015-06-01

    A spectral method for kinetic plasma simulations based on the expansion of the velocity distribution function in a variable number of Hermite polynomials is presented. The method is based on a set of non-linear equations that is solved to determine the coefficients of the Hermite expansion satisfying the Vlasov and Poisson equations. In this paper, we first show that this technique combines the fluid and kinetic approaches into one framework. Second, we present an adaptive strategy to increase and decrease the number of Hermite functions dynamically during the simulation. The technique is applied to the Landau damping and two-stream instabilitymore » test problems. Performance results show 21% and 47% saving of total simulation time in the Landau and two-stream instability test cases, respectively.« less

  4. Spectral solver for multi-scale plasma physics simulations with dynamically adaptive number of moments

    SciTech Connect (OSTI)

    Vencels, Juris; Delzanno, Gian Luca; Johnson, Alec; Peng, Ivy Bo; Laure, Erwin; Markidis, Stefano

    2015-06-01

    A spectral method for kinetic plasma simulations based on the expansion of the velocity distribution function in a variable number of Hermite polynomials is presented. The method is based on a set of non-linear equations that is solved to determine the coefficients of the Hermite expansion satisfying the Vlasov and Poisson equations. In this paper, we first show that this technique combines the fluid and kinetic approaches into one framework. Second, we present an adaptive strategy to increase and decrease the number of Hermite functions dynamically during the simulation. The technique is applied to the Landau damping and two-stream instability test problems. Performance results show 21% and 47% saving of total simulation time in the Landau and two-stream instability test cases, respectively.

  5. Framework for Risk Analysis in Multimedia Environmental Systems: Modeling Individual Steps of a Risk Assessment Process

    SciTech Connect (OSTI)

    Shah, Anuj; Castleton, Karl J.; Hoopes, Bonnie L.

    2004-06-01

    The study of the release and effects of chemicals in the environment and their associated risks to humans is central to public and private decision making. FRAMES 1.X, Framework for Risk Analysis in Multimedia Environmental Systems, is a systems modeling software platform, developed by PNNL, Pacific Northwest National Laboratory, that helps scientists study the release and effects of chemicals on a source to outcome basis, create environmental models for similar risk assessment and management problems. The unique aspect of FRAMES is to dynamically introduce software modules representing individual components of a risk assessment (e.g., source release of contaminants, fate and transport in various environmental media, exposure, etc.) within a software framework, manipulate their attributes and run simulations to obtain results. This paper outlines the fundamental constituents of FRAMES 2.X, an enhanced version of FRAMES 1.X, that greatly improve the ability of the module developers to “plug” their self-developed software modules into the system. The basic design, the underlying principles and a discussion of the guidelines for module developers are presented.

  6. A multi-scale approach to address environmental impacts of small hydropower development

    SciTech Connect (OSTI)

    McManamay, Ryan A; Samu, Nicole M; Kao, Shih-Chieh; Bevelhimer, Mark S; Hetrick, Shelaine L

    2014-01-01

    Hydropower development continues to grow worldwide in developed and developing countries. While the ecological and physical responses to dam construction have been well documented, translating this information into planning for hydropower development is extremely difficult. Very few studies have conducted environmental assessments to guide site-specific or widespread hydropower development. Herein, we propose a spatial approach for estimating environmental effects of hydropower development at multiple scales, as opposed to individual site-by-site assessments (e.g., environmental impact assessment). Because the complex, process-driven effects of future hydropower development may be uncertain or, at best, limited by available information, we invested considerable effort in describing novel approaches to represent environmental concerns using spatial data and in developing the spatial footprint of hydropower infrastructure. We then use two case studies in the US, one at the scale of the conterminous US and another within two adjoining rivers basins, to examine how environmental concerns can be identified and related to areas of varying energy capacity. We use combinations of reserve-design planning and multi-metric ranking to visualize tradeoffs among environmental concerns and potential energy capacity. Spatial frameworks, like the one presented, are not meant to replace more in-depth environmental assessments, but to identify information gaps and measure the sustainability of multi-development scenarios as to inform policy decisions at the basin or national level. Most importantly, the approach should foster discussions among environmental scientists and stakeholders regarding solutions to optimize energy development and environmental sustainability.

  7. Casimir force for absorbing media in an open quantum system framework: Scalar model

    SciTech Connect (OSTI)

    Lombardo, Fernando C.; Rubio Lopez, Adrian E.; Mazzitelli, Francisco D.

    2011-11-15

    In this article we compute the Casimir force between two finite-width mirrors at finite temperature, working in a simplified model in 1+1 dimensions. The mirrors, considered as dissipative media, are modeled by a continuous set of harmonic oscillators which in turn are coupled to an external environment at thermal equilibrium. The calculation of the Casimir force is performed in the framework of the theory of open quantum systems. It is shown that the Casimir interaction has two different contributions: the usual radiation pressure from the vacuum, which is obtained for ideal mirrors without dissipation or losses, and a Langevin force associated with the noise induced by the interaction between dielectric atoms in the slabs and the thermal bath. Both contributions to the Casimir force are needed in order to reproduce the analogous Lifshitz formula in 1+1 dimensions. We also discuss the relationship between the electromagnetic properties of the mirrors and the spectral density of the environment.

  8. Reservoir Modeling by Data Integration via Intermediate Spaces and Artificial Intelligence Tools in MPS Simulation Frameworks

    SciTech Connect (OSTI)

    Ahmadi, Rouhollah; Khamehchi, Ehsan

    2013-12-15

    Conditioning stochastic simulations are very important in many geostatistical applications that call for the introduction of nonlinear and multiple-point data in reservoir modeling. Here, a new methodology is proposed for the incorporation of different data types into multiple-point statistics (MPS) simulation frameworks. Unlike the previous techniques that call for an approximate forward model (filter) for integration of secondary data into geologically constructed models, the proposed approach develops an intermediate space where all the primary and secondary data are easily mapped onto. Definition of the intermediate space, as may be achieved via application of artificial intelligence tools like neural networks and fuzzy inference systems, eliminates the need for using filters as in previous techniques. The applicability of the proposed approach in conditioning MPS simulations to static and geologic data is verified by modeling a real example of discrete fracture networks using conventional well-log data. The training patterns are well reproduced in the realizations, while the model is also consistent with the map of secondary data.

  9. Travel determinants and multi-scale transferability of national activity patterns to local populations

    SciTech Connect (OSTI)

    Henson, Kriste M; Gou; ias, Konstadinos G

    2010-11-30

    The ability to transfer national travel patterns to a local population is of interest when attempting to model megaregions or areas that exceed metropolitan planning organization (MPO) boundaries. At the core of this research are questions about the connection between travel behavior and land use, urban form, and accessibility. As a part of this process, a group of land use variables have been identified to define activity and travel patterns for individuals and households. The 2001 National Household Travel Survey (NHTS) participants are divided into categories comprised of a set of latent cluster models representing persons, travel, and land use. These are compared to two sets of cluster models constructed for two local travel surveys. Comparison of means statistical tests are used to assess differences among sociodemographic groups residing in localities with similar land uses. The results show that the NHTS and the local surveys share mean population activity and travel characteristics. However, these similarities mask behavioral heterogeneity that are shown when distributions of activity and travel behavior are examined. Therefore, data from a national household travel survey cannot be used to model local population travel characteristics if the goal to model the actual distributions and not mean travel behavior characteristics.

  10. Access Framework: Model Text (November 2011): An Act to Establish a Framework for Development of Offshore Wind Power

    SciTech Connect (OSTI)

    Jeremy Firestone; Dawn Kurtz Crompton

    2011-10-22

    The model offshore wind power legislation focused on two aspects: compensation for use of ocean space and environmental assessment. In particular, the model legislation recommends the adoption of a rent and royalty scheme that is premised on high rent and low royalties in order to stimulate qualified bids from developers who are motivated to begin production as early as possible and to discourage sham bidding. The model legislation also includes a provision that sets royalties at a lower rate in the early years of project operation, and that provides states with the discretion to waive or defer rent and/or royalties for a period of time to meet the goals and objectives of energy independence, job creation, reduced emissions of conventional pollutants and greenhouse gases and increased state requirements for electricity from renewable sources. The environmental impact assessment (EIA) is structured to provide a systematic and interdisciplinary evaluation of the potential positive and negative life-cycle effects of a proposed offshore wind project on the physical, biological, cultural and socio-economic attributes of the project.

  11. Multi-scale and Multi-phase deformation of crystalline materials

    Energy Science and Technology Software Center (OSTI)

    2007-12-01

    The MDEF package contains capabilities ofr modeling the deformation of materials at the crystal scale. Primary code capabilities are: xoth "strength" and "equation of state" aspects of material response, post-processing utilities, utilities for comparing results with data from diffraction experiments.

  12. Integrated Agent-Based and Production Cost Modeling Framework for Renewable Energy Studies: Preprint

    SciTech Connect (OSTI)

    Gallo, Giulia

    2015-10-07

    The agent-based framework for renewable energy studies (ARES) is an integrated approach that adds an agent-based model of industry actors to PLEXOS and combines the strengths of the two to overcome their individual shortcomings. It can examine existing and novel wholesale electricity markets under high penetrations of renewables. ARES is demonstrated by studying how increasing levels of wind will impact the operations and the exercise of market power of generation companies that exploit an economic withholding strategy. The analysis is carried out on a test system that represents the Electric Reliability Council of Texas energy-only market in the year 2020. The results more realistically reproduce the operations of an energy market under different and increasing penetrations of wind, and ARES can be extended to address pressing issues in current and future wholesale electricity markets.

  13. Tracking and Analysis Framework (TAF) model documentation and user`s guide

    SciTech Connect (OSTI)

    Bloyd, C.; Camp, J.; Conzelmann, G.

    1996-12-01

    With passage of the 1990 Clean Air Act Amendments, the United States embarked on a policy for controlling acid deposition that has been estimated to cost at least $2 billion. Title IV of the Act created a major innovation in environmental regulation by introducing market-based incentives - specifically, by allowing electric utility companies to trade allowances to emit sulfur dioxide (SO{sub 2}). The National Acid Precipitation Assessment Program (NAPAP) has been tasked by Congress to assess what Senator Moynihan has termed this {open_quotes}grand experiment.{close_quotes} Such a comprehensive assessment of the economic and environmental effects of this legislation has been a major challenge. To help NAPAP face this challenge, the U.S. Department of Energy (DOE) has sponsored development of an integrated assessment model, known as the Tracking and Analysis Framework (TAF). This section summarizes TAF`s objectives and its overall design.

  14. Physical and mechanical metallurgy of zirconium alloys for nuclear applications: a multi-scale computational study

    SciTech Connect (OSTI)

    Michael V. Glazoff

    2014-10-01

    In the post-Fukushima world, the stability of materials under extreme conditions is an important issue for the safety of nuclear reactors. Because the nuclear industry is going to continue using advanced zirconium cladding materials in the foreseeable future, it become critical to gain fundamental understanding of the several interconnected problems. First, what are the thermodynamic and kinetic factors affecting the oxidation and hydrogen pick-up by these materials at normal, off-normal conditions, and in long-term storage? Secondly, what protective coatings (if any) could be used in order to gain extremely valuable time at off-normal conditions, e.g., when temperature exceeds the critical value of 2200°F? Thirdly, the kinetics of oxidation of such protective coating or braiding needs to be quantified. Lastly, even if some degree of success is achieved along this path, it is absolutely critical to have automated inspection algorithms allowing identifying defects of cladding as soon as possible. This work strives to explore these interconnected factors from the most advanced computational perspective, utilizing such modern techniques as first-principles atomistic simulations, computational thermodynamics of materials, diffusion modeling, and the morphological algorithms of image processing for defect identification. Consequently, it consists of the four parts dealing with these four problem areas preceded by the introduction and formulation of the studied problems. In the 1st part an effort was made to employ computational thermodynamics and ab initio calculations to shed light upon the different stages of oxidation of ziraloys (2 and 4), the role of microstructure optimization in increasing their thermal stability, and the process of hydrogen pick-up, both in normal working conditions and in long-term storage. The 2nd part deals with the need to understand the influence and respective roles of the two different plasticity mechanisms in Zr nuclear alloys: twinning

  15. ADVANCED INTEGRATION OF MULTI-SCALE MECHANICS AND WELDING PROCESS SIMULATION IN WELD INTEGRITY ASSESSMENT

    SciTech Connect (OSTI)

    Wilkowski, Gery M.; Rudland, David L.; Shim, Do-Jun; Brust, Frederick W.; Babu, Sundarsanam

    2008-06-30

    The potential to save trillions of BTU’s in energy usage and billions of dollars in cost on an annual basis based on use of higher strength steel in major oil and gas transmission pipeline construction is a compelling opportunity recognized by both the US Department of Energy (DOE). The use of high-strength steels (X100) is expected to result in energy savings across the spectrum, from manufacturing the pipe to transportation and fabrication, including welding of line pipe. Elementary examples of energy savings include more the 25 trillion BTUs saved annually based on lower energy costs to produce the thinner-walled high-strength steel pipe, with the potential for the US part of the Alaskan pipeline alone saving more than 7 trillion BTU in production and much more in transportation and assembling. Annual production, maintenance and installation of just US domestic transmission pipeline is likely to save 5 to 10 times this amount based on current planned and anticipated expansions of oil and gas lines in North America. Among the most important conclusions from these studies were: • While computational weld models to predict residual stress and distortions are well-established and accurate, related microstructure models need improvement. • Fracture Initiation Transition Temperature (FITT) Master Curve properly predicts surface-cracked pipe brittle-to-ductile initiation temperature. It has value in developing Codes and Standards to better correlate full-scale behavior from either CTOD or Charpy test results with the proper temperature shifts from the FITT master curve method. • For stress-based flaw evaluation criteria, the new circumferentially cracked pipe limit-load solution in the 2007 API 1104 Appendix A approach is overly conservative by a factor of 4/π, which has additional implications. . • For strain-based design of girth weld defects, the hoop stress effect is the most significant parameter impacting CTOD-driving force and can increase the crack

  16. Multi-scaled normal mode analysis method for dynamics simulation of protein-membrane complexes: A case study of potassium channel gating motion correlations

    SciTech Connect (OSTI)

    Wu, Xiaokun; Han, Min; Ming, Dengming

    2015-10-07

    Membrane proteins play critically important roles in many cellular activities such as ions and small molecule transportation, signal recognition, and transduction. In order to fulfill their functions, these proteins must be placed in different membrane environments and a variety of protein-lipid interactions may affect the behavior of these proteins. One of the key effects of protein-lipid interactions is their ability to change the dynamics status of membrane proteins, thus adjusting their functions. Here, we present a multi-scaled normal mode analysis (mNMA) method to study the dynamics perturbation to the membrane proteins imposed by lipid bi-layer membrane fluctuations. In mNMA, channel proteins are simulated at all-atom level while the membrane is described with a coarse-grained model. mNMA calculations clearly show that channel gating motion can tightly couple with a variety of membrane deformations, including bending and twisting. We then examined bi-channel systems where two channels were separated with different distances. From mNMA calculations, we observed both positive and negative gating correlations between two neighboring channels, and the correlation has a maximum as the channel center-to-center distance is close to 2.5 times of their diameter. This distance is larger than recently found maximum attraction distance between two proteins embedded in membrane which is 1.5 times of the protein size, indicating that membrane fluctuation might impose collective motions among proteins within a larger area. The hybrid resolution feature in mNMA provides atomic dynamics information for key components in the system without costing much computer resource. We expect it to be a conventional simulation tool for ordinary laboratories to study the dynamics of very complicated biological assemblies. The source code is available upon request to the authors.

  17. Final Report: Geoelectrical Measurement of Multi-Scale Mass Transfer Parameters

    SciTech Connect (OSTI)

    Haggerty, Roy; Day-Lewis, Fred; Singha, Kamini; Johnson, Timothy; Binley, Andrew; Lane, John

    2014-03-20

    Mass transfer affects contaminant transport and is thought to control the efficiency of aquifer remediation at a number of sites within the Department of Energy (DOE) complex. An improved understanding of mass transfer is critical to meeting the enormous scientific and engineering challenges currently facing DOE. Informed design of site remedies and long-term stewardship of radionuclide-contaminated sites will require new cost-effective laboratory and field techniques to measure the parameters controlling mass transfer spatially and across a range of scales. In this project, we sought to capitalize on the geophysical signatures of mass transfer. Previous numerical modeling and pilot-scale field experiments suggested that mass transfer produces a geoelectrical signature—a hysteretic relation between sampled (mobile-domain) fluid conductivity and bulk (mobile + immobile) conductivity—over a range of scales relevant to aquifer remediation. In this work, we investigated the geoelectrical signature of mass transfer during tracer transport in a series of controlled experiments to determine the operation of controlling parameters, and also investigated the use of complex-resistivity (CR) as a means of quantifying mass transfer parameters in situ without tracer experiments. In an add-on component to our grant, we additionally considered nuclear magnetic resonance (NMR) to help parse mobile from immobile porosities. Including the NMR component, our revised study objectives were to: 1. Develop and demonstrate geophysical approaches to measure mass-transfer parameters spatially and over a range of scales, including the combination of electrical resistivity monitoring, tracer tests, complex resistivity, nuclear magnetic resonance, and materials characterization; and 2. Provide mass-transfer estimates for improved understanding of contaminant fate and transport at DOE sites, such as uranium transport at the Hanford 300 Area. To achieve our objectives, we implemented a 3

  18. Multi-scale simulation of lithium diffusion in the presence of a 30 partial dislocation and stacking fault in Si

    SciTech Connect (OSTI)

    Wang, Chao-Ying; Li, Chen-liang; Wu, Guo-Xun; Wang, Bao-Lai; Yang, Li-Jun; Zhao, Wei; Meng, Qing-Yuan

    2014-01-28

    The multi-scale simulation method is employed to investigate how defects affect the performances of Li-ion batteries (LIBs). The stable positions, binding energies and dynamics properties of Li impurity in Si with a 30 partial dislocation and stacking fault (SF) have been studied in comparison with the ideal crystal. It is found that the most table position is the tetrahedral (T{sub d}) site and the diffusion barrier is 0.63?eV in bulk Si. In the 30 partial dislocation core and SF region, the most stable positions are at the centers of the octagons (Oct-A and Oct-B) and pentahedron (site S), respectively. In addition, Li dopant may tend to congregate in these defects. The motion of Li along the dislocation core are carried out by the transport among the Oct-A (Oct-B) sites with the barrier of 1.93?eV (1.12?eV). In the SF region, the diffusion barrier of Li is 0.91?eV. These two types of defects may retard the fast migration of Li dopant that is finally trapped by them. Thus, the presence of the 30 partial dislocation and SF may deactivate the Li impurity and lead to low rate capability of LIB.

  19. An Integrative Modeling Framework to Evaluate the Productivity and Sustainability of Biofuel Crop Production Systems

    SciTech Connect (OSTI)

    Zhang, Xuesong; Izaurralde, Roberto C.; Manowitz, David H.; West, T. O.; Post, W. M.; Thomson, Allison M.; Bandaru, V. P.; Nichols, J.; Williams, J.R.

    2010-09-08

    The potential expansion of biofuel production raises food, energy, and environmental challenges that require careful assessment of the impact of biofuel production on greenhouse gas (GHG) emissions, soil erosion, nutrient loading, and water quality. In this study, we describe a spatially-explicit integrative modeling framework (SEIMF) to understand and quantify the environmental impacts of different biomass cropping systems. This SEIMF consists of three major components: 1) a geographic information system (GIS)-based data analysis system to define spatial modeling units with resolution of 56 m to address spatial variability, 2) the biophysical and biogeochemical model EPIC (Environmental Policy Integrated Climate) applied in a spatially-explicit way to predict biomass yield, GHG emissions, and other environmental impacts of different biofuel crops production systems, and 3) an evolutionary multi-objective optimization algorithm for exploring the trade-offs between biofuel energy production and unintended ecosystem-service responses. Simple examples illustrate the major functions of the SEIMF when applied to a 9-county Regional Intensive Modeling Area (RIMA) in SW Michigan to 1) simulate biofuel crop production, 2) compare impacts of management practices and local ecosystem settings, and 3) optimize the spatial configuration of different biofuel production systems by balancing energy production and other ecosystem-service variables. Potential applications of the SEIMF to support life cycle analysis and provide information on biodiversity evaluation and marginal-land identification are also discussed. The SEIMF developed in this study is expected to provide a useful tool for scientists and decision makers to understand sustainability issues associated with the production of biofuels at local, regional, and national scales.

  20. MVC Framework

    Energy Science and Technology Software Center (OSTI)

    2008-06-03

    Provides a reusable model-view-controller application programming interface (API) for use in the rapid development of graphical user interface applications in the .NET 2.0 framework. This includes a mechanism for adding new data stores, data sources, data analyses, and visualizations in the form of plugins.] The MVC Framework is implemented in C# as a .NET 2.0 framework that can then be built against when developing applications. The infrasturcture allows for presenting application specific views (visualizations) tomore » the user to interact with. Based on the interactions the suer makes with a view, requests are generated which in turn are handled by the central controller facility. The controller handles the request in an application specific manner by routing the request to appropriate data stores, data accessors or data analyzers. Retrieved or processed data is published to subscribed components for further processing or for presentation to the user.« less

  1. Roadmap Document for Pacific Northwest National Laboratory Contribution to the Open Modeling Framework

    SciTech Connect (OSTI)

    Fuller, Jason C.; Fisher, Andrew R.; Ciraci, Selim; Hammerstrom, Janelle L.; Hauer, Matthew L.; Schneider, Kevin P.

    2013-05-30

    The Cooperative Research Network (CRN) of the National Rural Electric Cooperative Association (NRECA) has identified GridLAB-D as a tool that would provide significant benefit to its member utilities. However, they have also noted that the complexity of the tool would be a significant barrier for adoption. As can often happen in complex simulation environments, as the available capabilities and flexibility increases, the usability of the software decreases except for a few “power” users; this is not unique to GridLAB-D. While GridLAB-D has expanded to a considerable user base, with a few notable exceptions (e.g., American Electric Power) most users are focused on research and development. As a result, NRECA/CRN has proposed an Open Modeling Framework (OMF) designed to make the capabilities of GridLAB-D, and other advanced grid tools, available via a web interface. This will allow utility users to access many of the capabilities of GridLAB-D, with little to no knowledge of the tool itself. Other components will be layered over the simulation engines to provide the user with business support functions, allowing full business case scenarios to be created from the technical data generated within the simulations. Because of the open availability and potential national benefit of the OMF, PNNL has been tasked with supporting NRECA/CRN’s development of the tool, with a focus on incorporating GridLAB-D within the OMF structure and expanding GridLAB-D capabilities to support OMF functions. The GridLAB-D enhancements will be provided first to the OMF developers, but will also be delivered to the wider GridLAB-D community after validation via the community repository. This report is intended to provide a roadmap for the intended enhancements to be delivered by PNNL. Seven tasks were identified in cooperation with NRECA/CRN – each is briefly discussed, including potential outcomes and deadlines.

  2. Development of mpi_EPIC Model for Global Agroecosystem Modeling

    SciTech Connect (OSTI)

    Kang, Shujiang; Wang, Dali; Nichols, Jeff A. {Cyber Sciences}; Schuchart, Joseph; Kline, Keith L; Wei, Yaxing; Ricciuto, Daniel M; Wullschleger, Stan D; Post, Wilfred M; Izaurralde, Dr. R. Cesar

    2015-01-01

    Models that address policy-maker concerns about multi-scale effects of food and bioenergy production systems are computationally demanding. We integrated the message passing interface algorithm into the process-based EPIC model to accelerate computation of ecosystem effects. Simulation performance was further enhanced by applying the Vampir framework. When this enhanced mpi_EPIC model was tested, total execution time for a global 30-year simulation of a switchgrass cropping system was shortened to less than 0.5 hours on a supercomputer. The results illustrate that mpi_EPIC using parallel design can balance simulation workloads and facilitate large-scale, high-resolution analysis of agricultural production systems, management alternatives and environmental effects.

  3. Development of mpi_EPIC model for global agroecosystem modeling

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

    Kang, Shujiang; Wang, Dali; Jeff A. Nichols; Schuchart, Joseph; Kline, Keith L.; Wei, Yaxing; Ricciuto, Daniel M.; Wullschleger, Stan D.; Post, Wilfred M.; Izaurralde, R. Cesar

    2014-12-31

    Models that address policy-maker concerns about multi-scale effects of food and bioenergy production systems are computationally demanding. We integrated the message passing interface algorithm into the process-based EPIC model to accelerate computation of ecosystem effects. Simulation performance was further enhanced by applying the Vampir framework. When this enhanced mpi_EPIC model was tested, total execution time for a global 30-year simulation of a switchgrass cropping system was shortened to less than 0.5 hours on a supercomputer. The results illustrate that mpi_EPIC using parallel design can balance simulation workloads and facilitate large-scale, high-resolution analysis of agricultural production systems, management alternatives and environmentalmore » effects.« less

  4. Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume January 2011 to January 2012

    SciTech Connect (OSTI)

    Zachara, John M.; Bjornstad, Bruce N.; Christensen, John N.; Conrad, Mark S.; Fredrickson, Jim K.; Freshley, Mark D.; Haggerty, Roy; Hammond, Glenn E.; Kent, Douglas B.; Konopka, Allan; Lichtner, Peter C.; Liu, Chongxuan; McKinley, James P.; Murray, Christopher J.; Rockhold, Mark L.; Rubin, Yoram; Vermeul, Vincent R.; Versteeg, Roelof J.; Zheng, Chunmiao

    2012-03-05

    The Integrated Field Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex subsurface biogeochemical setting where groundwater and riverwater interact. A series of forefront science questions on reactive mass transfer motivates research. These questions relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated biogeochemical system. The project was initiated in February 2007, with CY 2007, CY 2008, CY 2009, and CY 2010 progress summarized in preceding reports. A project peer review was held in March 2010, and the IFRC project acted upon all suggestions and recommendations made in consequence by reviewers and SBR/DOE. These responses have included the development of 'Modeling' and 'Well-Field Mitigation' plans that are now posted on the Hanford IFRC web-site, and modifications to the IFRC well-field completed in CY 2011. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2011 including: (i) well modifications to eliminate well-bore flows, (ii) hydrologic testing of the modified well-field and upper aquifer, (iii) geophysical monitoring of winter precipitation infiltration through the U-contaminated vadose zone and spring river water intrusion to the IFRC, (iv) injection experimentation to probe the lower vadose zone and to evaluate the transport behavior of high U concentrations, (v) extended passive monitoring during the period of water table rise and fall, and (vi) collaborative down-hole experimentation with the PNNL SFA on the biogeochemistry of the 300 A Hanford-Ringold contact and the

  5. Multi-scale and Integrated Characterization of the Marcellus Shale in the Appalachian Basin: From Microscopes to Mapping

    SciTech Connect (OSTI)

    Crandall, Dustin; Soeder, Daniel J; McDannell, Kalin T.; Mroz, Thomas

    2010-01-01

    Historic data from the Department of Energy Eastern Gas Shale Project (ESGP) were compiled to develop a database of geochemical analyses, well logs, lithological and natural fracture descriptions from oriented core, and reservoir parameters. The nine EGSP wells were located throughout the Appalachian Basin and intercepted the Marcellus Shale from depths of 750 meters (2500 ft) to 2500 meters (8200 ft). A primary goal of this research is to use these existing data to help construct a geologic framework model of the Marcellus Shale across the basin and link rock properties to gas productivity. In addition to the historic data, x-ray computerized tomography (CT) of entire cores with a voxel resolution of 240mm and optical microscopy to quantify mineral and organic volumes was performed. Porosity and permeability measurements in a high resolution, steady-state flow apparatus are also planned. Earth Vision software was utilized to display and perform volumetric calculations on individual wells, small areas with several horizontal wells, and on a regional basis. The results indicate that the lithologic character of the Marcellus Shale changes across the basin. Gas productivity appears to be influenced by the properties of the organic material and the mineral composition of the rock, local and regional structural features, the current state of in-situ stress, and lithologic controls on the geometry of induced fractures during stimulations. The recoverable gas volume from the Marcellus Shale is variable over the vertical stratigraphic section, as well as laterally across the basin. The results from this study are expected to help improve the assessment of the resource, and help optimize the recovery of natural gas.

  6. Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume

    SciTech Connect (OSTI)

    Zachara, John M.; Bjornstad, Bruce N.; Christensen, John N.; Conrad, Mark E.; Fredrickson, Jim K.; Freshley, Mark D.; Haggerty, Roy; Hammon, Glenn; Kent, Douglas B.; Konopka, Allan; Lichtner, Peter C.; Liu, Chongxuan; McKinley, James P.; Murray, Christopher J.; Rockhold, Mark L.; Rubin, Yoram; Vermeul, Vincent R.; Versteeg, Roelof J.; Ward, Anderson L.; Zheng, Chunmiao

    2010-02-01

    The Integrated Field-Scale Subsurface Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex hydrogeologic setting where groundwater and riverwater interact. A series of forefront science questions on mass transfer are posed for research which relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated system. The project was initiated in February 2007, with CY 2007 and CY 2008 progress summarized in preceding reports. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2009 with completion of extensive laboratory measurements on field sediments, field hydrologic and geophysical characterization, four field experiments, and modeling. The laboratory characterization results are being subjected to geostatistical analyses to develop spatial heterogeneity models of U concentration and chemical, physical, and hydrologic properties needed for reactive transport modeling. The field experiments focused on: (1) physical characterization of the groundwater flow field during a period of stable hydrologic conditions in early spring, (2) comprehensive groundwater monitoring during spring to characterize the release of U(VI) from the lower vadose zone to the aquifer during water table rise and fall, (3) dynamic geophysical monitoring of salt-plume migration during summer, and (4) a U reactive tracer experiment (desorption) during the fall. Geophysical characterization of the well field was completed using the down-well Electrical Resistance Tomography (ERT) array, with results subjected to robust

  7. FWAVE V1.0 a framework for finite difference wave equation modeling

    Energy Science and Technology Software Center (OSTI)

    2002-07-01

    FWAVE provides a computation framework for the rapid prototyping and efficient use of finite difference wave equation solutions. The user provides single grid Fortran solver components that are integrated using opaque handles to C++ distributed data structures. Permits the scientific researcher to make of clusters and parallel computers by concentrating only on the numerical schemes.

  8. An economic decision framework using modeling for improving aquifer remediation design

    SciTech Connect (OSTI)

    James, B.R.; Gwo, J.P.; Toran, L.E.

    1995-11-01

    Reducing cost is a critical challenge facing environmental remediation today. One of the most effective ways of reducing costs is to improve decision-making. This can range from choosing more cost- effective remediation alternatives (for example, determining whether a groundwater contamination plume should be remediated or not) to improving data collection (for example, determining when data collection should stoop). Uncertainty in site conditions presents a major challenge for effective decision-making. We present a framework for increasing the effectiveness of remedial design decision-making at groundwater contamination sites where there is uncertainty in many parameters that affect remediation design. The objective is to provide an easy-to-use economic framework for making remediation decisions. The presented framework is used to 1) select the best remedial design from a suite of possible ones, 2) estimate if additional data collection is cost-effective, and 3) determine the most important parameters to be sampled. The framework is developed by combining elements from Latin-Hypercube simulation of contaminant transport, economic risk-cost-benefit analysis, and Regional Sensitivity Analysis (RSA).

  9. Multi-Scale Mass Transfer Processes Controlling Natural Attenuation and Engineered Remediation: An IFRC Focused on Hanford’s 300 Area Uranium Plume January 2010 to January 2011

    SciTech Connect (OSTI)

    Zachara, John M.; Bjornstad, Bruce N.; Christensen, John N.; Conrad, Mark S.; Fredrickson, Jim K.; Freshley, Mark D.; Haggerty, Roy; Hammond, Glenn E.; Kent, Douglas B.; Konopka, Allan; Lichtner, Peter C.; Liu, Chongxuan; McKinley, James P.; Murray, Christopher J.; Rockhold, Mark L.; Rubin, Yoram; Vermeul, Vincent R.; Versteeg, Roelof J.; Ward, Anderson L.; Zheng, Chunmiao

    2011-02-01

    The Integrated Field Research Challenge (IFRC) at the Hanford Site 300 Area uranium (U) plume addresses multi-scale mass transfer processes in a complex subsurface hydrogeologic setting where groundwater and riverwater interact. A series of forefront science questions on reactive mass transfer focus research. These questions relate to the effect of spatial heterogeneities; the importance of scale; coupled interactions between biogeochemical, hydrologic, and mass transfer processes; and measurements and approaches needed to characterize and model a mass-transfer dominated system. The project was initiated in February 2007, with CY 2007, CY 2008, and CY 2009 progress summarized in preceding reports. A project peer review was held in March 2010, and the IFRC project has responded to all suggestions and recommendations made in consequence by reviewers and SBR/DOE. These responses have included the development of “Modeling” and “Well-Field Mitigation” plans that are now posted on the Hanford IFRC web-site. The site has 35 instrumented wells, and an extensive monitoring system. It includes a deep borehole for microbiologic and biogeochemical research that sampled the entire thickness of the unconfined 300 A aquifer. Significant, impactful progress has been made in CY 2010 including the quantification of well-bore flows in the fully screened wells and the testing of means to mitigate them; the development of site geostatistical models of hydrologic and geochemical properties including the distribution of U; developing and parameterizing a reactive transport model of the smear zone that supplies contaminant U to the groundwater plume; performance of a second passive experiment of the spring water table rise and fall event with a associated multi-point tracer test; performance of downhole biogeochemical experiments where colonization substrates and discrete water and gas samplers were deployed to the lower aquifer zone; and modeling of past injection experiments for

  10. A Hydrostratigraphic Framework Model and Alternatives for the Groundwater Flow and Contaminant Transport Model of Corrective Action Unit 98: Frenchman Flat, Clark, Lincoln and Nye Counties, Nevada

    SciTech Connect (OSTI)

    Bechtel Nevada

    2005-09-01

    A new, revised three-dimensional (3-D) hydrostratigraphic framework model for Frenchman Flat was completed in 2004. The area of interest includes Frenchman Flat, a former nuclear testing area at the Nevada Test Site, and proximal areas. Internal and external reviews of an earlier (Phase I) Frenchman Flat model recommended additional data collection to address uncertainties. Subsequently, additional data were collected for this Phase II initiative, including five new drill holes and a 3-D seismic survey.

  11. Framework for Modeling High-Impact, Low-Frequency Power Grid Events to Support Risk-Informed Decisions

    SciTech Connect (OSTI)

    Veeramany, Arun; Unwin, Stephen D.; Coles, Garill A.; Dagle, Jeffery E.; Millard, W. David; Yao, Juan; Glantz, Clifford S.; Gourisetti, Sri Nikhil Gup

    2015-12-03

    Natural and man-made hazardous events resulting in loss of grid infrastructure assets challenge the electric power grid’s security and resilience. However, the planning and allocation of appropriate contingency resources for such events requires an understanding of their likelihood and the extent of their potential impact. Where these events are of low likelihood, a risk-informed perspective on planning can be problematic as there exists an insufficient statistical basis to directly estimate the probabilities and consequences of their occurrence. Since risk-informed decisions rely on such knowledge, a basis for modeling the risk associated with high-impact low frequency events (HILFs) is essential. Insights from such a model can inform where resources are most rationally and effectively expended. The present effort is focused on development of a HILF risk assessment framework. Such a framework is intended to provide the conceptual and overarching technical basis for the development of HILF risk models that can inform decision makers across numerous stakeholder sectors. The North American Electric Reliability Corporation (NERC) 2014 Standard TPL-001-4 considers severe events for transmission reliability planning, but does not address events of such severity that they have the potential to fail a substantial fraction of grid assets over a region, such as geomagnetic disturbances (GMD), extreme seismic events, and coordinated cyber-physical attacks. These are beyond current planning guidelines. As noted, the risks associated with such events cannot be statistically estimated based on historic experience; however, there does exist a stable of risk modeling techniques for rare events that have proven of value across a wide range of engineering application domains. There is an active and growing interest in evaluating the value of risk management techniques in the State transmission planning and emergency response communities, some of this interest in the context of

  12. Sensitivity of Surface Flux Simulations to Hydrologic Parameters Based on an Uncertainty Quantification Framework Applied to the Community Land Model

    SciTech Connect (OSTI)

    Hou, Zhangshuan; Huang, Maoyi; Leung, Lai-Yung R.; Lin, Guang; Ricciuto, Daniel M.

    2012-08-10

    Uncertainties in hydrologic parameters could have significant impacts on the simulated water and energy fluxes and land surface states, which will in turn affect atmospheric processes and the carbon cycle. Quantifying such uncertainties is an important step toward better understanding and quantification of uncertainty of integrated earth system models. In this paper, we introduce an uncertainty quantification (UQ) framework to analyze sensitivity of simulated surface fluxes to selected hydrologic parameters in the Community Land Model (CLM4) through forward modeling. Thirteen flux tower footprints spanning a wide range of climate and site conditions were selected to perform sensitivity analyses by perturbing the parameters identified. In the UQ framework, prior information about the parameters was used to quantify the input uncertainty using the Minimum-Relative-Entropy approach. The quasi-Monte Carlo approach was applied to generate samples of parameters on the basis of the prior pdfs. Simulations corresponding to sampled parameter sets were used to generate response curves and response surfaces and statistical tests were used to rank the significance of the parameters for output responses including latent (LH) and sensible heat (SH) fluxes. Overall, the CLM4 simulated LH and SH show the largest sensitivity to subsurface runoff generation parameters. However, study sites with deep root vegetation are also affected by surface runoff parameters, while sites with shallow root zones are also sensitive to the vadose zone soil water parameters. Generally, sites with finer soil texture and shallower rooting systems tend to have larger sensitivity of outputs to the parameters. Our results suggest the necessity of and possible ways for parameter inversion/calibration using available measurements of latent/sensible heat fluxes to obtain the optimal parameter set for CLM4. This study also provided guidance on reduction of parameter set dimensionality and parameter

  13. From Physics Model to Results: An Optimizing Framework for Cross-Architecture Code Generation

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

    Blazewicz, Marek; Hinder, Ian; Koppelman, David M.; Brandt, Steven R.; Ciznicki, Milosz; Kierzynka, Michal; Löffler, Frank; Schnetter, Erik; Tao, Jian

    2013-01-01

    Starting from a high-level problem description in terms of partial differential equations using abstract tensor notation, the Chemora framework discretizes, optimizes, and generates complete high performance codes for a wide range of compute architectures. Chemora extends the capabilities of Cactus, facilitating the usage of large-scale CPU/GPU systems in an efficient manner for complex applications, without low-level code tuning. Chemora achieves parallelism through MPI and multi-threading, combining OpenMP and CUDA. Optimizations include high-level code transformations, efficient loop traversal strategies, dynamically selected data and instruction cache usage strategies, and JIT compilation of GPU code tailored to the problem characteristics. The discretizationmore » is based on higher-order finite differences on multi-block domains. Chemora's capabilities are demonstrated by simulations of black hole collisions. This problem provides an acid test of the framework, as the Einstein equations contain hundreds of variables and thousands of terms.« less

  14. Groundwater Modeling System Linkage with the Framework for Risk Analysis in Multimedia Environmental Systems

    SciTech Connect (OSTI)

    Whelan, Gene; Castleton, Karl J.

    2006-02-13

    The information in this document summarizes the approach that is used to link FRAMES-2 with GMS. This linkage will provide the user with the ability to (1) send information to a specific model in GMS, thereby modifying the models input information, as allowed by the model developer, (2) run the executable of the numerical model contained in GMS, and (3) extract, from the appropriate GMS output, information required for consumption by downstream models, which are also linked with FRAMES-2.

  15. Status on the Development of a Modeling and Simulation Framework for the Economic Assessment of Nuclear Hybrid Energy Systems

    SciTech Connect (OSTI)

    Bragg-Sitton, Shannon Michelle; Rabiti, Cristian; Kinoshita, Robert Arthur; Kim, Jong Suk; Deason, Wesley Ray; Boardman, Richard Doin; Garcia, Humberto E.

    2015-09-01

    An effort to design and build a modeling and simulation framework to assess the economic viability of Nuclear Hybrid Energy Systems (NHES) was undertaken in fiscal year 2015 (FY15). The purpose of this report is to document the various tasks associated with the development of such a framework and to provide a status on its progress. Several tasks have been accomplished. First, starting from a simulation strategy, a rigorous mathematical formulation has been achieved in which the economic optimization of a Nuclear Hybrid Energy System is presented as a constrained robust (under uncertainty) optimization problem. Some possible algorithms for the solution of the optimization problem are presented. A variation of the Simultaneous Perturbation Stochastic Approximation algorithm has been implemented in RAVEN and preliminary tests have been performed. The development of the software infrastructure to support the simulation of the whole NHES has also moved forward. The coupling between RAVEN and an implementation of the Modelica language (OpenModelica) has been implemented, migrated under several operating systems and tested using an adapted model of a desalination plant. In particular, this exercise was focused on testing the coupling of the different code systems; testing parallel, computationally expensive simulations on the INL cluster; and providing a proof of concept for the possibility of using surrogate models to represent the different NHES subsystems. Another important step was the porting of the RAVEN code under the Windows™ operating system. This accomplishment makes RAVEN compatible with the development environment that is being used for dynamic simulation of NHES components. A very simplified model of a NHES on the electric market has been built in RAVEN to confirm expectations on the analysis capability of RAVEN to provide insight into system economics and to test the capability of RAVEN to identify limit surfaces even for stochastic constraints. This

  16. A Physically Based Framework for Modelling the Organic Fractionation of Sea Spray Aerosol from Bubble Film Langmuir Equilibria

    SciTech Connect (OSTI)

    Burrows, Susannah M.; Ogunro, O.; Frossard, Amanda; Russell, Lynn M.; Rasch, Philip J.; Elliott, S.

    2014-12-19

    The presence of a large fraction of organic matter in primary sea spray aerosol (SSA) can strongly affect its cloud condensation nuclei activity and interactions with marine clouds. Global climate models require new parameterizations of the SSA composition in order to improve the representation of these processes. Existing proposals for such a parameterization use remotely-sensed chlorophyll-a concentrations as a proxy for the biogenic contribution to the aerosol. However, both observations and theoretical considerations suggest that existing relationships with chlorophyll-a, derived from observations at only a few locations, may not be representative for all ocean regions. We introduce a novel framework for parameterizing the fractionation of marine organic matter into SSA based on a competitive Langmuir adsorption equilibrium at bubble surfaces. Marine organic matter is partitioned into classes with differing molecular weights, surface excesses, and Langmuir adsorption parameters. The classes include a lipid-like mixture associated with labile dissolved organic carbon (DOC), a polysaccharide-like mixture associated primarily with semi-labile DOC, a protein-like mixture with concentrations intermediate between lipids and polysaccharides, a processed mixture associated with recalcitrant surface DOC, and a deep abyssal humic-like mixture. Box model calculations have been performed for several cases of organic adsorption to illustrate the underlying concepts. We then apply the framework to output from a global marine biogeochemistry model, by partitioning total dissolved organic carbon into several classes of macromolecule. Each class is represented by model compounds with physical and chemical properties based on existing laboratory data. This allows us to globally map the predicted organic mass fraction of the nascent submicron sea spray aerosol. Predicted relationships between chlorophyll-\\textit{a} and organic fraction are similar to existing empirical

  17. Progress in coupling Land Ice and Ocean Models in the MPAS Framework...

    Office of Scientific and Technical Information (OSTI)

    Resource Relation: Conference: Community Earth System Model Land Ice Working Group Meeting ... Sponsoring Org: DOELANL Country of Publication: United States Language: English Subject: ...

  18. Structural analysis of three global land models on carbon cycle simulations using a traceability framework

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

    Rafique, R.; Xia, J.; Hararuk, O.; Luo, Y.

    2014-06-27

    Modeled carbon (C) storage capacity is largely determined by the C residence time and net primary productivity (NPP). Extensive research has been done on NPP dynamics but the residence time and their relationships with C storage are much less studied. In this study, we implemented a traceability analysis to understand the modeled C storage and residence time in three land surface models: CSIRO's Atmosphere Biosphere Land Exchange (CABLE) with 9 C pools, Community Land Model (version 3.5) combined with Carnegie-Ames-Stanford Approach (CLM3.5-CASA) with 12 C pools and Community Land Model (version 4) (CLM4) with 26 C pools. The globally averagedmoreC storage and residence time was computed at both individual pool and total ecosystem levels. The spatial distribution of total ecosystem C storage and residence time differ greatly among the three models. The CABLE model showed a closer agreement with measured C storage and residence time in plant and soil pools than CLM3.5-CASA and CLM4. However, CLM3.5-CASA and CLM4 were close to each other in modeled C storage but not with measured data. CABLE stores more C in root whereas CLM3.5-CASA and CLM4 store more C in woody pools, partly due to differential NPP allocation in respective pools. The C residence time in individual C pools is greatly different among models, largely because of different transfer coefficient values among pools. CABLE had higher bulk residence time for soil C pools than the other two models. Overall, the traceability analysis used in this study can help fully characterizes the behavior of complex land models.less

  19. Developing an Integrated Model Framework for the Assessment of Sustainable Agricultural Residue Removal Limits for Bioenergy Systems

    SciTech Connect (OSTI)

    David Muth, Jr.; Jared Abodeely; Richard Nelson; Douglas McCorkle; Joshua Koch; Kenneth Bryden

    2011-08-01

    Agricultural residues have significant potential as a feedstock for bioenergy production, but removing these residues can have negative impacts on soil health. Models and datasets that can support decisions about sustainable agricultural residue removal are available; however, no tools currently exist capable of simultaneously addressing all environmental factors that can limit availability of residue. The VE-Suite model integration framework has been used to couple a set of environmental process models to support agricultural residue removal decisions. The RUSLE2, WEPS, and Soil Conditioning Index models have been integrated. A disparate set of databases providing the soils, climate, and management practice data required to run these models have also been integrated. The integrated system has been demonstrated for two example cases. First, an assessment using high spatial fidelity crop yield data has been run for a single farm. This analysis shows the significant variance in sustainably accessible residue across a single farm and crop year. A second example is an aggregate assessment of agricultural residues available in the state of Iowa. This implementation of the integrated systems model demonstrates the capability to run a vast range of scenarios required to represent a large geographic region.

  20. Study of Quantum Chaos in the Framework of Triaxial Rotator Models

    SciTech Connect (OSTI)

    Proskurins, J.; Bavrins, K.; Andrejevs, A.; Krasta, T.; Tambergs, J. [Institute of Solid State Physics, University of Latvia, LV-1063, Riga (Latvia)

    2009-01-28

    Dynamical quantum chaos criteria--a perturbed wave function entropy W({psi}{sub i}) and a fragmentation width {kappa}({phi}{sub k}) of basis states were studied in two cases of nuclear rigid triaxial rotator models. The first model is characterized by deformation angle {gamma} only, while the second model depends on both quadrupole deformation parameters ({beta},{gamma}). The degree of chaoticity has been determined in the studies of the dependence of criteria W({psi}{sub i}) and {kappa}({phi}{sub k}) from nuclear spin values up to I{<=}101 for model parameters {gamma} and ({beta},{gamma}) correspondingly. The transition from librational to rotational type energy spectra has been considered for both models as well.

  1. Scale and the representation of human agency in the modeling of agroecosystems

    SciTech Connect (OSTI)

    Preston, Benjamin L.; King, Anthony W.; Ernst, Kathleen M.; Absar, Syeda Mariya; Nair, Sujithkumar Surendran; Parish, Esther S.

    2015-07-17

    Human agency is an essential determinant of the dynamics of agroecosystems. However, the manner in which agency is represented within different approaches to agroecosystem modeling is largely contingent on the scales of analysis and the conceptualization of the system of interest. While appropriate at times, narrow conceptualizations of agroecosystems can preclude consideration for how agency manifests at different scales, thereby marginalizing processes, feedbacks, and constraints that would otherwise affect model results. Modifications to the existing modeling toolkit may therefore enable more holistic representations of human agency. Model integration can assist with the development of multi-scale agroecosystem modeling frameworks that capture different aspects of agency. In addition, expanding the use of socioeconomic scenarios and stakeholder participation can assist in explicitly defining context-dependent elements of scale and agency. Finally, such approaches, however, should be accompanied by greater recognition of the meta agency of model users and the need for more critical evaluation of model selection and application.

  2. Substrate and environmental controls on microbial assimilation of soil organic carbon: a framework for Earth System Models

    SciTech Connect (OSTI)

    Xu, Xiaofeng; Schimel, Joshua; Thornton, Peter E; Song, Xia; Yuan, Fengming; Goswami, Santonu

    2014-01-01

    Microbial assimilation of soil organic carbon is one of the fundamental processes of global carbon cycling and it determines the magnitude of microbial biomass in soils. Mechanistic understanding of microbial assimilation of soil organic carbon and its controls is important for to improve Earth system models ability to simulate carbon-climate feedbacks. Although microbial assimilation of soil organic carbon is broadly considered to be an important parameter, it really comprises two separate physiological processes: one-time assimilation efficiency and time-dependent microbial maintenance energy. Representing of these two mechanisms is crucial to more accurately simulate carbon cycling in soils. In this study, a simple modeling framework was developed to evaluate the substrate and environmental controls on microbial assimilation of soil organic carbon using a new term: microbial annual active period (the length of microbes remaining active in one year). Substrate quality has a positive effect on microbial assimilation of soil organic carbon: higher substrate quality (lower C:N ratio) leads to higher ratio of microbial carbon to soil organic carbon and vice versa. Increases in microbial annual active period from zero stimulate microbial assimilation of soil organic carbon; however, when microbial annual active period is longer than an optimal threshold, increasing this period decreases microbial biomass. The simulated ratios of soil microbial biomass to soil organic carbon are reasonably consistent with a recently compiled global dataset at the biome-level. The modeling framework of microbial assimilation of soil organic carbon and its controls developed in this study offers an applicable ways to incorporate microbial contributions to the carbon cycling into Earth system models for simulating carbon-climate feedbacks and to explain global patterns of microbial biomass.

  3. Crystal Plasticity Model of Reactor Pressure Vessel Embrittlement in GRIZZLY

    SciTech Connect (OSTI)

    Chakraborty, Pritam; Biner, Suleyman Bulent; Zhang, Yongfeng; Spencer, Benjamin Whiting

    2015-07-01

    The integrity of reactor pressure vessels (RPVs) is of utmost importance to ensure safe operation of nuclear reactors under extended lifetime. Microstructure-scale models at various length and time scales, coupled concurrently or through homogenization methods, can play a crucial role in understanding and quantifying irradiation-induced defect production, growth and their influence on mechanical behavior of RPV steels. A multi-scale approach, involving atomistic, meso- and engineering-scale models, is currently being pursued within the GRIZZLY project to understand and quantify irradiation-induced embrittlement of RPV steels. Within this framework, a dislocation-density based crystal plasticity model has been developed in GRIZZLY that captures the effect of irradiation-induced defects on the flow stress behavior and is presented in this report. The present formulation accounts for the interaction between self-interstitial loops and matrix dislocations. The model predictions have been validated with experiments and dislocation dynamics simulation.

  4. FRAMEWORK AND APPLICATION FOR MODELING CONTROL ROOM CREW PERFORMANCE AT NUCLEAR POWER PLANTS

    SciTech Connect (OSTI)

    Ronald L Boring; David I Gertman; Tuan Q Tran; Brian F Gore

    2008-09-01

    This paper summarizes an emerging project regarding the utilization of high-fidelity MIDAS simulations for visualizing and modeling control room crew performance at nuclear power plants. The key envisioned uses for MIDAS-based control room simulations are: (i) the estimation of human error associated with advanced control room equipment and configurations, (ii) the investigative determination of contributory cognitive factors for risk significant scenarios involving control room operating crews, and (iii) the certification of reduced staffing levels in advanced control rooms. It is proposed that MIDAS serves as a key component for the effective modeling of cognition, elements of situation awareness, and risk associated with human performance in next generation control rooms.

  5. A Framework for Organizing Current and Future Electric Utility Regulatory and Business Models

    SciTech Connect (OSTI)

    Satchwell, Andrew; Cappers, Peter; Schwartz, Lisa C.; Fadrhonc, Emily Martin

    2015-06-01

    Many regulators, utilities, customer groups, and other stakeholders are reevaluating existing regulatory models and the roles and financial implications for electric utilities in the context of today’s environment of increasing distributed energy resource (DER) penetrations, forecasts of significant T&D investment, and relatively flat or negative utility sales growth. When this is coupled with predictions about fewer grid-connected customers (i.e., customer defection), there is growing concern about the potential for serious negative impacts on the regulated utility business model. Among states engaged in these issues, the range of topics under consideration is broad. Most of these states are considering whether approaches that have been applied historically to mitigate the impacts of previous “disruptions” to the regulated utility business model (e.g., energy efficiency) as well as to align utility financial interests with increased adoption of such “disruptive technologies” (e.g., shareholder incentive mechanisms, lost revenue mechanisms) are appropriate and effective in the present context. A handful of states are presently considering more fundamental changes to regulatory models and the role of regulated utilities in the ownership, management, and operation of electric delivery systems (e.g., New York “Reforming the Energy Vision” proceeding).

  6. GTT Framework

    Broader source: Energy.gov [DOE]

    The GTT proposes a strategic framework that organizes these activities into three interrelated dimensions (informational, analytical, and physical), representative of the systems nature of the grid.

  7. Three-dimensional Dendritic Needle Network model with application...

    Office of Scientific and Technical Information (OSTI)

    We present a three-dimensional (3D) extension of a previously proposed multi-scale ... of a given thickness, one can directly extend the DNN approach to 3D modeling. ...

  8. The Partnership Evaluation Framework

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: The Partnership Evaluation Framework: How to evaluate a potential partner’s business model and identify areas for collaboration.

  9. Multi-scale simulation of radiation damage accumulation and subsequent hardening in neutron-irradiated α-Fe

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

    Dunn, Aaron; Dingreville, Remi; Capolungo, Laurent

    2015-11-27

    A hierarchical methodology is introduced to predict the effects of radiation damage and irradiation conditions on the yield stress and internal stress heterogeneity developments in polycrystalline α-Fe. Simulations of defect accumulation under displacement cascade damage conditions are performed using spatially resolved stochastic cluster dynamics. The resulting void and dislocation loop concentrations and average sizes are then input into a crystal plasticity formulation that accounts for the change in critical resolved shear stress due to the presence of radiation induced defects. The simulated polycrystalline tensile tests show a good match to experimental hardening data over a wide range of irradiation doses.more » With this capability, stress heterogeneity development and the effect of dose rate on hardening is investigated. The model predicts increased hardening at higher dose rates for low total doses. By contrast, at doses above 10–2 dpa when cascade overlap becomes significant, the model does not predict significantly different hardening for different dose rates. In conclusion, the development of such a model enables simulation of radiation damage accumulation and associated hardening without relying on experimental data as an input under a wide range of irradiation conditions such as dose, dose rate, and temperature.« less

  10. Ion kinetic effects on the ignition and burn of inertial confinement fusion targets: A multi-scale approach

    SciTech Connect (OSTI)

    Peigney, B. E.; Larroche, O.

    2014-12-15

    In this article, we study the hydrodynamics and burn of the thermonuclear fuel in inertial confinement fusion pellets at the ion kinetic level. The analysis is based on a two-velocity-scale Vlasov-Fokker-Planck kinetic model that is specially tailored to treat fusion products (suprathermal α-particles) in a self-consistent manner with the thermal bulk. The model assumes spherical symmetry in configuration space and axial symmetry in velocity space around the mean flow velocity. A typical hot-spot ignition design is considered. Compared with fluid simulations where a multi-group diffusion scheme is applied to model α transport, the full ion-kinetic approach reveals significant non-local effects on the transport of energetic α-particles. This has a direct impact on hydrodynamic spatial profiles during combustion: the hot spot reactivity is reduced, while the inner dense fuel layers are pre-heated by the escaping α-suprathermal particles, which are transported farther out of the hot spot. We show how the kinetic transport enhancement of fusion products leads to a significant reduction of the fusion yield.

  11. Multi-scale simulation of radiation damage accumulation and subsequent hardening in neutron-irradiated α-Fe

    SciTech Connect (OSTI)

    Dunn, Aaron; Dingreville, Remi; Capolungo, Laurent

    2015-11-27

    A hierarchical methodology is introduced to predict the effects of radiation damage and irradiation conditions on the yield stress and internal stress heterogeneity developments in polycrystalline α-Fe. Simulations of defect accumulation under displacement cascade damage conditions are performed using spatially resolved stochastic cluster dynamics. The resulting void and dislocation loop concentrations and average sizes are then input into a crystal plasticity formulation that accounts for the change in critical resolved shear stress due to the presence of radiation induced defects. The simulated polycrystalline tensile tests show a good match to experimental hardening data over a wide range of irradiation doses. With this capability, stress heterogeneity development and the effect of dose rate on hardening is investigated. The model predicts increased hardening at higher dose rates for low total doses. By contrast, at doses above 10–2 dpa when cascade overlap becomes significant, the model does not predict significantly different hardening for different dose rates. In conclusion, the development of such a model enables simulation of radiation damage accumulation and associated hardening without relying on experimental data as an input under a wide range of irradiation conditions such as dose, dose rate, and temperature.

  12. Modeling dust as component minerals in the Community Atmosphere Model: development of framework and impact on radiative forcing

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

    Scanza, Rachel; Mahowald, N.; Ghan, Steven J.; Zender, C. S.; Kok, J. F.; Liu, Xiaohong; Zhang, Y.; Albani, Samuel

    2015-01-01

    The mineralogy of desert dust is important due to its effect on radiation, clouds and biogeochemical cycling of trace nutrients. This study presents the simulation of dust radiative forcing as a function of both mineral composition and size at the global scale, using mineral soil maps for estimating emissions. Externally mixed mineral aerosols in the bulk aerosol module in the Community Atmosphere Model version 4 (CAM4) and internally mixed mineral aerosols in the modal aerosol module in the Community Atmosphere Model version 5.1 (CAM5) embedded in the Community Earth System Model version 1.0.5 (CESM) are speciated into common mineral componentsmorein place of total dust. The simulations with mineralogy are compared to available observations of mineral atmospheric distribution and deposition along with observations of clear-sky radiative forcing efficiency. Based on these simulations, we estimate the all-sky direct radiative forcing at the top of the atmosphere as + 0.05 Wm? for both CAM4 and CAM5 simulations with mineralogy. We compare this to the radiative forcing from simulations of dust in release versions of CAM4 and CAM5 (+0.08 and +0.17 Wm?) and of dust with optimized optical properties, wet scavenging and particle size distribution in CAM4 and CAM5, -0.05 and -0.17 Wm?, respectively. The ability to correctly include the mineralogy of dust in climate models is hindered by its spatial and temporal variability as well as insufficient global in situ observations, incomplete and uncertain source mineralogies and the uncertainties associated with data retrieved from remote sensing methods.less

  13. Modeling dust as component minerals in the Community Atmosphere Model: development of framework and impact on radiative forcing

    SciTech Connect (OSTI)

    Scanza, Rachel; Mahowald, N.; Ghan, Steven J.; Zender, C. S.; Kok, J. F.; Liu, Xiaohong; Zhang, Y.; Albani, Samuel

    2015-01-01

    The mineralogy of desert dust is important due to its effect on radiation, clouds and biogeochemical cycling of trace nutrients. This study presents the simulation of dust radiative forcing as a function of both mineral composition and size at the global scale, using mineral soil maps for estimating emissions. Externally mixed mineral aerosols in the bulk aerosol module in the Community Atmosphere Model version 4 (CAM4) and internally mixed mineral aerosols in the modal aerosol module in the Community Atmosphere Model version 5.1 (CAM5) embedded in the Community Earth System Model version 1.0.5 (CESM) are speciated into common mineral components in place of total dust. The simulations with mineralogy are compared to available observations of mineral atmospheric distribution and deposition along with observations of clear-sky radiative forcing efficiency. Based on these simulations, we estimate the all-sky direct radiative forcing at the top of the atmosphere as + 0.05 Wm? for both CAM4 and CAM5 simulations with mineralogy. We compare this to the radiative forcing from simulations of dust in release versions of CAM4 and CAM5 (+0.08 and +0.17 Wm?) and of dust with optimized optical properties, wet scavenging and particle size distribution in CAM4 and CAM5, -0.05 and -0.17 Wm?, respectively. The ability to correctly include the mineralogy of dust in climate models is hindered by its spatial and temporal variability as well as insufficient global in situ observations, incomplete and uncertain source mineralogies and the uncertainties associated with data retrieved from remote sensing methods.

  14. Modeling dust as component minerals in the Community Atmosphere Model: development of framework and impact on radiative forcing

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

    Scanza, R. A.; Mahowald, N.; Ghan, S.; Zender, C. S.; Kok, J. F.; Liu, X.; Zhang, Y.; Albani, S.

    2015-01-15

    The mineralogy of desert dust is important due to its effect on radiation, clouds and biogeochemical cycling of trace nutrients. This study presents the simulation of dust radiative forcing as a function of both mineral composition and size at the global scale, using mineral soil maps for estimating emissions. Externally mixed mineral aerosols in the bulk aerosol module in the Community Atmosphere Model version 4 (CAM4) and internally mixed mineral aerosols in the modal aerosol module in the Community Atmosphere Model version 5.1 (CAM5) embedded in the Community Earth System Model version 1.0.5 (CESM) are speciated into common mineral componentsmore » in place of total dust. The simulations with mineralogy are compared to available observations of mineral atmospheric distribution and deposition along with observations of clear-sky radiative forcing efficiency. Based on these simulations, we estimate the all-sky direct radiative forcing at the top of the atmosphere as + 0.05 Wm−2 for both CAM4 and CAM5 simulations with mineralogy. We compare this to the radiative forcing from simulations of dust in release versions of CAM4 and CAM5 (+0.08 and +0.17 Wm−2) and of dust with optimized optical properties, wet scavenging and particle size distribution in CAM4 and CAM5, −0.05 and −0.17 Wm−2, respectively. The ability to correctly include the mineralogy of dust in climate models is hindered by its spatial and temporal variability as well as insufficient global in situ observations, incomplete and uncertain source mineralogies and the uncertainties associated with data retrieved from remote sensing methods.« less

  15. Modeling dust as component minerals in the Community Atmosphere Model: development of framework and impact on radiative forcing

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

    Scanza, R. A.; Mahowald, N.; Ghan, S.; Zender, C. S.; Kok, J. F.; Liu, X.; Zhang, Y.

    2014-07-02

    The mineralogy of desert dust is important due to its effect on radiation, clouds and biogeochemical cycling of trace nutrients. This study presents the simulation of dust radiative forcing as a function of both mineral composition and size at the global scale using mineral soil maps for estimating emissions. Externally mixed mineral aerosols in the bulk aerosol module in the Community Atmosphere Model version 4 (CAM4) and internally mixed mineral aerosols in the modal aerosol module in the Community Atmosphere Model version 5.1 (CAM5) embedded in the Community Earth System Model version 1.0.5 (CESM) are speciated into common mineral componentsmore » in place of total dust. The simulations with mineralogy are compared to available observations of mineral atmospheric distribution and deposition along with observations of clear-sky radiative forcing efficiency. Based on these simulations, we estimate the all-sky direct radiative forcing at the top of the atmosphere as +0.05 W m−2 for both CAM4 and CAM5 simulations with mineralogy and compare this both with simulations of dust in release versions of CAM4 and CAM5 (+0.08 and +0.17 W m−2) and of dust with optimized optical properties, wet scavenging and particle size distribution in CAM4 and CAM5, −0.05 and −0.17 W m−2, respectively. The ability to correctly include the mineralogy of dust in climate models is hindered by its spatial and temporal variability as well as insufficient global in-situ observations, incomplete and uncertain source mineralogies and the uncertainties associated with data retrieved from remote sensing methods.« less

  16. Integrated, Multi-Scale Characterization of Imbibition and Wettability Phenomena Using Magnetic Resonance and Wide-Band Dielectric Measurements

    SciTech Connect (OSTI)

    Mukul M. Sharma; Steven L. Bryant; Carlos Torres-Verdin; George Hirasaki

    2007-09-30

    The petrophysical properties of rocks, particularly their relative permeability and wettability, strongly influence the efficiency and the time-scale of all hydrocarbon recovery processes. However, the quantitative relationships needed to account for the influence of wettability and pore structure on multi-phase flow are not yet available, largely due to the complexity of the phenomena controlling wettability and the difficulty of characterizing rock properties at the relevant length scales. This project brings together several advanced technologies to characterize pore structure and wettability. Grain-scale models are developed that help to better interpret the electric and dielectric response of rocks. These studies allow the computation of realistic configurations of two immiscible fluids as a function of wettability and geologic characteristics. These fluid configurations form a basis for predicting and explaining macroscopic behavior, including the relationship between relative permeability, wettability and laboratory and wireline log measurements of NMR and dielectric response. Dielectric and NMR measurements have been made show that the response of the rocks depends on the wetting and flow properties of the rock. The theoretical models can be used for a better interpretation and inversion of standard well logs to obtain accurate and reliable estimates of fluid saturation and of their producibility. The ultimate benefit of this combined theoretical/empirical approach for reservoir characterization is that rather than reproducing the behavior of any particular sample or set of samples, it can explain and predict trends in behavior that can be applied at a range of length scales, including correlation with wireline logs, seismic, and geologic units and strata. This approach can substantially enhance wireline log interpretation for reservoir characterization and provide better descriptions, at several scales, of crucial reservoir flow properties that govern oil

  17. 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.

  18. Computer Aided Multi-scale Design of SiC-Si3N4 Nanoceramic Composites for High-Temperature Structural Applications

    SciTech Connect (OSTI)

    Vikas Tomer; John Renaud

    2010-08-31

    It is estimated that by using better and improved high temperature structural materials, the power generation efficiency of the power plants can be increased by 15% resulting in significant cost savings. One such promising material system for future high-temperature structural applications in power plants is Silicon Carbide-Silicon Nitride (SiC-Si{sub 3}N{sub 4}) nanoceramic matrix composites. The described research work focuses on multiscale simulation-based design of these SiC-Si{sub 3}N{sub 4} nanoceramic matrix composites. There were two primary objectives of the research: (1) Development of a multiscale simulation tool and corresponding multiscale analyses of the high-temperature creep and fracture resistance properties of the SiC-Si{sub 3}N{sub 4} nanocomposites at nano-, meso- and continuum length- and timescales; and (2) Development of a simulation-based robust design optimization methodology for application to the multiscale simulations to predict the range of the most suitable phase morphologies for the desired high-temperature properties of the SiC-Si{sub 3}N{sub 4} nanocomposites. The multiscale simulation tool is based on a combination of molecular dynamics (MD), cohesive finite element method (CFEM), and continuum level modeling for characterizing time-dependent material deformation behavior. The material simulation tool is incorporated in a variable fidelity model management based design optimization framework. Material modeling includes development of an experimental verification framework. Using material models based on multiscaling, it was found using molecular simulations that clustering of the SiC particles near Si{sub 3}N{sub 4} grain boundaries leads to significant nanocomposite strengthening and significant rise in fracture resistance. It was found that a control of grain boundary thicknesses by dispersing non-stoichiometric carbide or nitride phases can lead to reduction in strength however significant rise in fracture strength. The

  19. Local timespace mesh refinement for simulation of elastic wave propagation in multi-scale media

    SciTech Connect (OSTI)

    Kostin, Victor; Lisitsa, Vadim; Reshetova, Galina; Tcheverda, Vladimir

    2015-01-15

    This paper presents an original approach to local timespace grid refinement for the numerical simulation of wave propagation in models with localized clusters of micro-heterogeneities. The main features of the algorithm are the application of temporal and spatial refinement on two different surfaces; the use of the embedded-stencil technique for the refinement of grid step with respect to time; the use of the Fast Fourier Transform (FFT)-based interpolation to couple variables for spatial mesh refinement. The latter makes it possible to perform filtration of high spatial frequencies, which provides stability in the proposed finite-difference schemes. In the present work, the technique is implemented for the finite-difference simulation of seismic wave propagation and the interaction of such waves with fluid-filled fractures and cavities of carbonate reservoirs. However, this approach is easy to adapt and/or combine with other numerical techniques, such as finite elements, discontinuous Galerkin method, or finite volumes used for approximation of various types of linear and nonlinear hyperbolic equations.

  20. Geoelectrical Measurement of Multi-Scale Mass Transfer Parameters Final Report to the Subsurface Biogeochemical Research Program

    SciTech Connect (OSTI)

    Day-Lewis, Frederick; Singha, Kamini; Haggerty, Roy; Johnson, Timothy; Binley, Andrew; Lane, John

    2014-03-10

    . In this project, we sought to capitalize on the geophysical signatures of mass transfer. Previous numerical modeling and pilot-scale field experiments suggested that mass transfer produces a geoelectrical signature—a hysteretic relation between sampled (mobile-domain) fluid conductivity and bulk (mobile + immobile) conductivity—over a range of scales relevant to aquifer remediation. In this work, we investigated the geoelectrical signature of mass transfer during tracer transport in a series of controlled experiments to determine the operation of controlling parameters, and also investigated the use of complex-resistivity (CR) as a means of quantifying mass transfer parameters in situ without tracer experiments. In an add-on component to our grant, we additionally considered nuclear magnetic resonance (NMR) to help parse mobile from immobile porosities. Our study objectives were to: 1. Develop and demonstrate geophysical approaches to measure mass-transfer parameters spatially and over a range of scales, including the combination of electrical resistivity monitoring, tracer tests, complex resistivity, nuclear magnetic resonance, and materials characterization; and 2. Provide mass-transfer estimates for improved understanding of contaminant fate and transport at DOE sites, such as uranium transport at the Hanford 300 Area. To achieve our objectives, we implemented a 3-part research plan involving (1) development of computer codes and techniques to estimate mass-transfer parameters from time-lapse electrical data; (2) bench-scale experiments on synthetic materials and materials from cores from the Hanford 300 Area; and (3) field demonstration experiments at the DOE’s Hanford 300 Area.

  1. U.S. Nuclear Regulatory Commission Extremely Low Probability of Rupture pilot study : xLPR framework model user's guide.

    SciTech Connect (OSTI)

    Kalinich, Donald A.; Sallaberry, Cedric M.; Mattie, Patrick D.

    2010-12-01

    For the U.S. Nuclear Regulatory Commission (NRC) Extremely Low Probability of Rupture (xLPR) pilot study, Sandia National Laboratories (SNL) was tasked to develop and evaluate a probabilistic framework using a commercial software package for Version 1.0 of the xLPR Code. Version 1.0 of the xLPR code is focused assessing the probability of rupture due to primary water stress corrosion cracking in dissimilar metal welds in pressurizer surge nozzles. Future versions of this framework will expand the capabilities to other cracking mechanisms, and other piping systems for both pressurized water reactors and boiling water reactors. The goal of the pilot study project is to plan the xLPR framework transition from Version 1.0 to Version 2.0; hence the initial Version 1.0 framework and code development will be used to define the requirements for Version 2.0. The software documented in this report has been developed and tested solely for this purpose. This framework and demonstration problem will be used to evaluate the commercial software's capabilities and applicability for use in creating the final version of the xLPR framework. This report details the design, system requirements, and the steps necessary to use the commercial-code based xLPR framework developed by SNL.

  2. Toward an ontology framework supporting the integration of geographic information with modeling and simulation for critical infrastructure protection

    SciTech Connect (OSTI)

    Ambrosiano, John J; Bent, Russell W; Linger, Steve P

    2009-01-01

    Protecting the nation's infrastructure from natural disasters, inadvertent failures, or intentional attacks is a major national security concern. Gauging the fragility of infrastructure assets, and understanding how interdependencies across critical infrastructures affect their behavior, is essential to predicting and mitigating cascading failures, as well as to planning for response and recovery. Modeling and simulation (M&S) is an indispensable part of characterizing this complex system of systems and anticipating its response to disruptions. Bringing together the necessary components to perform such analyses produces a wide-ranging and coarse-grained computational workflow that must be integrated with other analysis workflow elements. There are many points in both types of work flows in which geographic information (GI) services are required. The GIS community recognizes the essential contribution of GI in this problem domain as evidenced by past OGC initiatives. Typically such initiatives focus on the broader aspects of GI analysis workflows, leaving concepts crucial to integrating simulations within analysis workflows to that community. Our experience with large-scale modeling of interdependent critical infrastructures, and our recent participation in a DRS initiative concerning interoperability for this M&S domain, has led to high-level ontological concepts that we have begun to assemble into an architecture that spans both computational and 'world' views of the problem, and further recognizes the special requirements of simulations that go beyond common workflow ontologies. In this paper we present these ideas, and offer a high-level ontological framework that includes key geospatial concepts as special cases of a broader view.

  3. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks

    SciTech Connect (OSTI)

    Zhang, HD; Deria, P; Farha, OK; Hupp, JT; Snurr, RQ

    2015-01-01

    Metal-organic frameworks (MOFs) are promising materials for storing natural gas in vehicular applications. Evaluation of these materials has focused on adsorption of pure methane, although commercial natural gas also contains small amounts of higher hydrocarbons such as ethane and propane, which adsorb more strongly than methane. There is, thus, a possibility that these higher hydrocarbons will accumulate in the MOF after multiple operating (adsorption/desorption) cycles, and reduce the storage capacity. To study the net effect of ethane and propane on the performance of an adsorbed natural gas (ANG) tank, we developed a mathematical model based on thermodynamics and mass balance equations that describes the state of the tank at any instant. The required inputs are the pure-component isotherms, and mixture adsorption data are calculated using the Ideal Adsorbed Solution Theory (IAST). We focused on how the "deliverable energy'' provided by the ANG tank to the engine changed over 200 operating cycles for a sample of 120 MOF structures. We found that, with any MOF, the ANG tank performance monotonically declines during early operating cycles until a "cyclic steady state'' is reached. We determined that the best materials when the fuel is 100% methane are not necessarily the best when the fuel includes ethane and propane. Among the materials tested, some top MOFs are MOF-143 > NU-800 > IRMOF-14 > IRMOF-20 > MIL-100 > NU-125 > IRMOF-1 > NU-111. MOF-143 is predicted to deliver 5.43 MJ L-1 of tank to the engine once the cyclic steady state is reached. The model also provided insights that can assist in future work to discover more promising adsorbent materials for natural gas storage.

  4. Assessing the Effects of Anthropogenic Aerosols on Pacific Storm Track Using a Multiscale Global Climate Model

    SciTech Connect (OSTI)

    Wang, Yuan; Wang, Minghuai; Zhang, Renyi; Ghan, Steven J.; Lin, Yun; Hu, Jiaxi; Pan, Bowen; Levy, Misti; Jiang, Jonathan; Molina, Mario J.

    2014-05-13

    Atmospheric aerosols impact weather and global general circulation by modifying cloud and precipitation processes, but the magnitude of cloud adjustment by aerosols remains poorly quantified and represents the largest uncertainty in estimated forcing of climate change. Here we assess the impacts of anthropogenic aerosols on the Pacific storm track using a multi-scale global aerosol-climate model (GCM). Simulations of two aerosol scenarios corresponding to the present day and pre-industrial conditions reveal long-range transport of anthropogenic aerosols across the north Pacific and large resulting changes in the aerosol optical depth, cloud droplet number concentration, and cloud and ice water paths. Shortwave and longwave cloud radiative forcing at the top of atmosphere are changed by - 2.5 and + 1.3 W m-2, respectively, by emission changes from pre-industrial to present day, and an increased cloud-top height indicates invigorated mid-latitude cyclones. The overall increased precipitation and poleward heat transport reflect intensification of the Pacific storm track by anthropogenic aerosols. Hence, this work provides for the first time a global perspective of the impacts of Asian pollution outflows from GCMs. Furthermore, our results suggest that the multi-scale modeling framework is essential in producing the aerosol invigoration effect of deep convective clouds on the global scale.

  5. Microsoft PowerPoint - ARM-STM-Cheng-poster2007

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

    Multi-scale Modeling Framework (MMF) and global cloud resolving model (GCRM) will play an important role in addressing important climate issues, such as global warming. The ...

  6. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    SciTech Connect (OSTI)

    Machesky, Michael L.; Predota, M.; Wesolowski, David J

    2008-11-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic

  7. V&V framework

    SciTech Connect (OSTI)

    Hills, Richard G.; Maniaci, David Charles; Naughton, Jonathan W.

    2015-09-01

    A Verification and Validation (V&V) framework is presented for the development and execution of coordinated modeling and experimental program s to assess the predictive capability of computational models of complex systems through focused, well structured, and formal processes.The elements of the framework are based on established V&V methodology developed by various organizations including the Department of Energy, National Aeronautics and Space Administration, the American Institute of Aeronautics and Astronautics, and the American Society of Mechanical Engineers. Four main topics are addressed: 1) Program planning based on expert elicitation of the modeling physics requirements, 2) experimental design for model assessment, 3) uncertainty quantification for experimental observations and computational model simulations, and 4) assessment of the model predictive capability. The audience for this document includes program planners, modelers, experimentalist, V &V specialist, and customers of the modeling results.

  8. New Framework Transforms FAST Wind Turbine Modeling Tool (Fact Sheet), NREL Highlights in Research & Development, NREL (National Renewable Energy Laboratory)

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

    A recent overhaul of the tool makes it a powerful, robust, and flexible modeling software to aid the development of innovative wind and water power technologies. The U.S. Department of Energy's National Renewable Energy Labora- tory (NREL) recently released an expanded version of its FAST wind turbine computer-aided engineer- ing tool under a new modularization framework. The new release includes: an upgraded version of the AeroDyn aerodynamics module that includes tower drag loading; the

  9. Snow Micro-Structure Model

    Energy Science and Technology Software Center (OSTI)

    2014-06-25

    PIKA is a MOOSE-based application for modeling micro-structure evolution of seasonal snow. The model will be useful for environmental, atmospheric, and climate scientists. Possible applications include application to energy balance models, ice sheet modeling, and avalanche forecasting. The model implements physics from published, peer-reviewed articles. The main purpose is to foster university and laboratory collaboration to build a larger multi-scale snow model using MOOSE. The main feature of the code is that it is implementedmore » using the MOOSE framework, thus making features such as multiphysics coupling, adaptive mesh refinement, and parallel scalability native to the application. PIKA implements three equations: the phase-field equation for tracking the evolution of the ice-air interface within seasonal snow at the grain-scale; the heat equation for computing the temperature of both the ice and air within the snow; and the mass transport equation for monitoring the diffusion of water vapor in the pore space of the snow.« less

  10. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    ... data assimilation framework using the Weather Research and Forecasting model at a ... the ARM variational analysis, ECMWF forecasts, and a multi-scale data assimilation system. ...

  11. Search for: All records | DOE PAGES

    Office of Scientific and Technical Information (OSTI)

    data assimilation framework using the Weather Research and Forecasting model at a ... the ARM variational analysis, ECMWF forecasts, and a multi-scale data assimilation system. ...

  12. Oak Ridge Integrated Field-Scale Research Challenge:Task D -Multi-Process and Multi-Scale Modeling and Data Analysis

    SciTech Connect (OSTI)

    Jack Parker

    2007-04-19

    The task objectives are: (1) Gain an improved understanding of hydrologic, geochemical and biological processes and their interactions at relevant time and space scales; and (2) Develop practical, site-independent tools for evaluating effects of natural and engineered processes on long-term performance.

  13. A Predictive Model of Fragmentation using Adaptive Mesh Refinement and a Hierarchical Material Model

    SciTech Connect (OSTI)

    Koniges, A E; Masters, N D; Fisher, A C; Anderson, R W; Eder, D C; Benson, D; Kaiser, T B; Gunney, B T; Wang, P; Maddox, B R; Hansen, J F; Kalantar, D H; Dixit, P; Jarmakani, H; Meyers, M A

    2009-03-03

    Fragmentation is a fundamental material process that naturally spans spatial scales from microscopic to macroscopic. We developed a mathematical framework using an innovative combination of hierarchical material modeling (HMM) and adaptive mesh refinement (AMR) to connect the continuum to microstructural regimes. This framework has been implemented in a new multi-physics, multi-scale, 3D simulation code, NIF ALE-AMR. New multi-material volume fraction and interface reconstruction algorithms were developed for this new code, which is leading the world effort in hydrodynamic simulations that combine AMR with ALE (Arbitrary Lagrangian-Eulerian) techniques. The interface reconstruction algorithm is also used to produce fragments following material failure. In general, the material strength and failure models have history vector components that must be advected along with other properties of the mesh during remap stage of the ALE hydrodynamics. The fragmentation models are validated against an electromagnetically driven expanding ring experiment and dedicated laser-based fragmentation experiments conducted at the Jupiter Laser Facility. As part of the exit plan, the NIF ALE-AMR code was applied to a number of fragmentation problems of interest to the National Ignition Facility (NIF). One example shows the added benefit of multi-material ALE-AMR that relaxes the requirement that material boundaries must be along mesh boundaries.

  14. Vacuum Arc Plasma Motion In A Curvilinear Magnetic Field In A Framework Of The Rigid-Rotor Model

    SciTech Connect (OSTI)

    Timoshenko, Aleksandr I.; Gnybida, Mikhail V.; Taran, Valeriy S.; Tereshin, Vladimir I.; Chechel'nitskij, Oleg G.

    2006-01-15

    Vacuum-arc plasma motion in a toroidal magnetic field is described on a base of steady-state ({partial_derivative}/{partial_derivative}t = 0) Vlasov-Maxwell equations for the long plasma column aligned parallel to a constant axial magnetic field. The relations for the self-consistent electric field, which appears due to a displacement of the electrons from the ions at the curvilinear trajectory, were derived within a framework of the drift approximation. The dynamics of the central part of the plasma flow in the electric polarization fields was considered in detail. The displacement of the plasma flow at the output of the plasma duct was calculated. The results are in a good agreement with the experimental data obtained by others authors.

  15. A modern solver framework to manage solution algorithms in the...

    Office of Scientific and Technical Information (OSTI)

    A modern solver framework to manage solution algorithms in the Community Earth System Model Citation Details In-Document Search Title: A modern solver framework to manage solution ...

  16. Development and Demonstration of a Modeling Framework for Assessing the Efficacy of Using Mine Water for Thermoelectric Power Generation

    SciTech Connect (OSTI)

    2010-03-01

    Thermoelectric power plants use large volumes of water for condenser cooling and other plant operations. Traditionally, this water has been withdrawn from the cleanest water available in streams and rivers. However, as demand for electrical power increases it places increasing demands on freshwater resources resulting in conflicts with other off stream water users. In July 2002, NETL and the Governor of Pennsylvania called for the use of water from abandoned mines to replace our reliance on the diminishing and sometimes over allocated surface water resource. In previous studies the National Mine Land Reclamation Center (NMLRC) at West Virginia University has demonstrated that mine water has the potential to reduce the capital cost of acquiring cooling water while at the same time improving the efficiency of the cooling process due to the constant water temperatures associated with deep mine discharges. The objectives of this project were to develop and demonstrate a user-friendly computer based design aid for assessing the costs, technical and regulatory aspects and potential environmental benefits for using mine water for thermoelectric generation. The framework provides a systematic process for evaluating the hydrologic, chemical, engineering and environmental factors to be considered in using mine water as an alternative to traditional freshwater supply. A field investigation and case study was conducted for the proposed 300 MW Beech Hollow Power Plant located in Champion, Pennsylvania. The field study based on previous research conducted by NMLRC identified mine water sources sufficient to reliably supply the 2-3,000gpm water supply requirement of Beech Hollow. A water collection, transportation and treatment system was designed around this facility. Using this case study a computer based design aid applicable to large industrial water users was developed utilizing water collection and handling principals derived in the field investigation and during previous

  17. Commercial Implementation of Model-Based Manufacturing of Nanostructured Metals

    SciTech Connect (OSTI)

    Lowe, Terry C.

    2012-07-24

    Computational modeling is an essential tool for commercial production of nanostructured metals. Strength is limited by imperfections at the high strength levels that are achievable in nanostructured metals. Processing to achieve homogeneity at the micro- and nano-scales is critical. Manufacturing of nanostructured metals is intrinsically a multi-scale problem. Manufacturing of nanostructured metal products requires computer control, monitoring and modeling. Large scale manufacturing of bulk nanostructured metals by Severe Plastic Deformation is a multi-scale problem. Computational modeling at all scales is essential. Multiple scales of modeling must be integrated to predict and control nanostructural, microstructural, macrostructural product characteristics and production processes.

  18. Overview of the Special Issue: A Multi-Model Framework to Achieve Consistent Evaluation of Climate Change Impacts in the United States

    SciTech Connect (OSTI)

    Waldhoff, Stephanie T.; Martinich, Jeremy; Sarofim, Marcus; DeAngelo, B. J.; McFarland, Jim; Jantarasami, Lesley; Shouse, Kate C.; Crimmins, Allison; Ohrel, Sara; Li, Jia

    2015-07-01

    The Climate Change Impacts and Risk Analysis (CIRA) modeling exercise is a unique contribution to the scientific literature on climate change impacts, economic damages, and risk analysis that brings together multiple, national-scale models of impacts and damages in an integrated and consistent fashion to estimate climate change impacts, damages, and the benefits of greenhouse gas (GHG) mitigation actions in the United States. The CIRA project uses three consistent socioeconomic, emissions, and climate scenarios across all models to estimate the benefits of GHG mitigation policies: a Business As Usual (BAU) and two policy scenarios with radiative forcing (RF) stabilization targets of 4.5 W/m2 and 3.7 W/m2 in 2100. CIRA was also designed to specifically examine the sensitivity of results to uncertainties around climate sensitivity and differences in model structure. The goals of CIRA project are to 1) build a multi-model framework to produce estimates of multiple risks and impacts in the U.S., 2) determine to what degree risks and damages across sectors may be lowered from a BAU to policy scenarios, 3) evaluate key sources of uncertainty along the causal chain, and 4) provide information for multiple audiences and clearly communicate the risks and damages of climate change and the potential benefits of mitigation. This paper describes the motivations, goals, and design of the CIRA modeling exercise and introduces the subsequent papers in this special issue.

  19. Physics-Based Stress Corrosion Cracking Component Reliability Model cast in an R7-Compatible Cumulative Damage Framework

    SciTech Connect (OSTI)

    Unwin, Stephen D.; Lowry, Peter P.; Layton, Robert F.; Toloczko, Mychailo B.; Johnson, Kenneth I.; Sanborn, Scott E.

    2011-07-01

    This is a working report drafted under the Risk-Informed Safety Margin Characterization pathway of the Light Water Reactor Sustainability Program, describing statistical models of passives component reliabilities.

  20. Draft of M2 Report on Integration of the Hybrid Hydride Model into INL's MBM Framework for Review

    SciTech Connect (OSTI)

    Tikare, Veena; Weck, Philippe F.; Schultz, Peter A.; Clark, Blythe; Glazoff, Michael; Homer, Eric

    2014-07-01

    This report documents the development, demonstration and validation of a mesoscale, microstructural evolution model for simulation of zirconium hydride {delta}-ZrH{sub 1.5} precipitation in the cladding of used nuclear fuels that may occur during long-term dry storage. While the Zr-based claddings are manufactured free of any hydrogen, they absorb hydrogen during service, in the reactor by a process commonly termed ‘hydrogen pick-up’. The precipitation and growth of zirconium hydrides during dry storage is one of the most likely fuel rod integrity failure mechanisms either by embrittlement or delayed hydride cracking of the cladding. While the phenomenon is well documented and identified as a potential key failure mechanism during long-term dry storage (NUREG/CR-7116), the ability to actually predict the formation of hydrides is poor. The model being documented in this work is a computational capability for the prediction of hydride formation in different claddings of used nuclear fuels. This work supports the Used Fuel Disposition Research and Development Campaign in assessing the structural engineering performance of the cladding during and after long-term dry storage. This document demonstrates a basic hydride precipitation model that is built on a recently developed hybrid Potts-phase field model that combines elements of Potts-Monte Carlo and the phase-field models. The model capabilities are demonstrated along with the incorporation of the starting microstructure, thermodynamics of the Zr-H system and the hydride formation mechanism.

  1. Role of Modeling When Designing for Absolute Energy Use Intensity Requirements in a Design-Build Framework: Preprint

    SciTech Connect (OSTI)

    Hirsch, A.; Pless, S.; Guglielmetti, R.; Torcellini, P. A.; Okada, D.; Antia, P.

    2011-03-01

    The Research Support Facility was designed to use half the energy of an equivalent minimally code-compliant building, and to produce as much renewable energy as it consumes on an annual basis. These energy goals and their substantiation through simulation were explicitly included in the project's fixed firm price design-build contract. The energy model had to be continuously updated during the design process and to match the final building as-built to the greatest degree possible. Computer modeling played a key role throughout the design process and in verifying that the contractual energy goals would be met within the specified budget. The main tool was a whole building energy simulation program. Other models were used to provide more detail or to complement the whole building simulation tool. Results from these specialized models were fed back into the main whole building simulation tool to provide the most accurate possible inputs for annual simulations. This paper will detail the models used in the design process and how they informed important program and design decisions on the path from preliminary design to the completed building.

  2. Variable Density Flow Modeling for Simulation Framework for Regional Geologic CO{sub 2} Storage Along Arches Province of Midwestern United States

    SciTech Connect (OSTI)

    Joel Sminchak

    2011-09-30

    The Arches Province in the Midwestern U.S. has been identified as a major area for carbon dioxide (CO{sub 2}) storage applications because of the intersection of Mt. Simon sandstone reservoir thickness and permeability. To better understand large-scale CO{sub 2} storage infrastructure requirements in the Arches Province, variable density scoping level modeling was completed. Three main tasks were completed for the variable density modeling: Single-phase, variable density groundwater flow modeling; Scoping level multi-phase simulations; and Preliminary basin-scale multi-phase simulations. The variable density modeling task was successful in evaluating appropriate input data for the Arches Province numerical simulations. Data from the geocellular model developed earlier in the project were translated into preliminary numerical models. These models were calibrated to observed conditions in the Mt. Simon, suggesting a suitable geologic depiction of the system. The initial models were used to assess boundary conditions, calibrate to reservoir conditions, examine grid dimensions, evaluate upscaling items, and develop regional storage field scenarios. The task also provided practical information on items related to CO{sub 2} storage applications in the Arches Province such as pressure buildup estimates, well spacing limitations, and injection field arrangements. The Arches Simulation project is a three-year effort and part of the United States Department of Energy (U.S. DOE)/National Energy Technology Laboratory (NETL) program on innovative and advanced technologies and protocols for monitoring/verification/accounting (MVA), simulation, and risk assessment of CO{sub 2} sequestration in geologic formations. The overall objective of the project is to develop a simulation framework for regional geologic CO{sub 2} storage infrastructure along the Arches Province of the Midwestern U.S.

  3. Cognitive decision errors and organization vulnerabilities in nuclear power plant safety management: Modeling using the TOGA meta-theory framework

    SciTech Connect (OSTI)

    Cappelli, M.; Gadomski, A. M.; Sepiellis, M.; Wronikowska, M. W.

    2012-07-01

    In the field of nuclear power plant (NPP) safety modeling, the perception of the role of socio-cognitive engineering (SCE) is continuously increasing. Today, the focus is especially on the identification of human and organization decisional errors caused by operators and managers under high-risk conditions, as evident by analyzing reports on nuclear incidents occurred in the past. At present, the engineering and social safety requirements need to enlarge their domain of interest in such a way to include all possible losses generating events that could be the consequences of an abnormal state of a NPP. Socio-cognitive modeling of Integrated Nuclear Safety Management (INSM) using the TOGA meta-theory has been discussed during the ICCAP 2011 Conference. In this paper, more detailed aspects of the cognitive decision-making and its possible human errors and organizational vulnerability are presented. The formal TOGA-based network model for cognitive decision-making enables to indicate and analyze nodes and arcs in which plant operators and managers errors may appear. The TOGA's multi-level IPK (Information, Preferences, Knowledge) model of abstract intelligent agents (AIAs) is applied. In the NPP context, super-safety approach is also discussed, by taking under consideration unexpected events and managing them from a systemic perspective. As the nature of human errors depends on the specific properties of the decision-maker and the decisional context of operation, a classification of decision-making using IPK is suggested. Several types of initial situations of decision-making useful for the diagnosis of NPP operators and managers errors are considered. The developed models can be used as a basis for applications to NPP educational or engineering simulators to be used for training the NPP executive staff. (authors)

  4. Modeling the effect of climate change on U.S. state-level buildings energy demands in an integrated assessment framework

    SciTech Connect (OSTI)

    Zhou, Yuyu; Clarke, Leon E.; Eom, Jiyong; Kyle, G. Page; Patel, Pralit L.; Kim, Son H.; Dirks, James A.; Jensen, Erik A.; Liu, Ying; Rice, Jennie S.; Schmidt, Laurel C.; Seiple, Timothy E.

    2014-01-01

    As long-term socioeconomic transformation and energy service expansion show large spatial heterogeneity, advanced understanding of climate impact on building energy use at the sub-national level will offer useful insights into climate policy and regional energy system planning. In this study, we presented a detailed building energy model with a U.S. state-level representation, nested in the GCAM integrated assessment framework. We projected state-level building energy demand and its spatial pattern over the century, considering the impact of climate change based on the estimates of heating and cooling degree days derived from downscaled USGS CASCaDE temperature data. The result indicates that climate change has a large impact on heating and cooling building energy and fuel use at the state level, exhibiting large spatial heterogeneity across states (ranges from -10% to +10%). The sensitivity analysis reveals that the building energy demand is subject to multiple key factors, such as the magnitude of climate change, the choice of climate models, and the growth of population and GDP, and that their relative contributions vary greatly across the space. The scale impact in building energy use modeling highlights the importance of constructing a building energy model with the spatially-explicit representation of socioeconomics, energy system development, and climate change. These findings will help the climate-based policy decision and energy system, especially utility planning related to building sector at the U.S. state and regional level facing the potential climate change.

  5. Enterprise Risk Management Framework

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

    Framework The Enterprise Risk Management (ERM) framework includes four steps: identify the risks, determine the probability and impact of each one, identify controls that are...

  6. LONG-TERM GLOBAL WATER USE PROJECTIONS USING SIX SOCIOECONOMIC SCENARIOS IN AN INTEGRATED ASSESSMENT MODELING FRAMEWORK

    SciTech Connect (OSTI)

    Hejazi, Mohamad I.; Edmonds, James A.; Clarke, Leon E.; Kyle, G. Page; Davies, Evan; Chaturvedi, Vaibhav; Wise, Marshall A.; Patel, Pralit L.; Eom, Jiyong; Calvin, Katherine V.; Moss, Richard H.; Kim, Son H.

    2014-01-19

    In this paper, we assess future water demands for the agricultural (irrigation and livestock), energy (electricity generation, primary energy production and processing), industrial (manufacturing and mining), and municipal sectors, by incorporating water demands into a technologically-detailed global integrated assessment model of energy, agriculture, and climate change the Global Change Assessment Model (GCAM). Base-year water demandsboth gross withdrawals and net consumptive useare assigned to specific modeled activities in a way that maximizes consistency between bottom-up estimates of water demand intensities of specific technologies and practices, and top-down regional and sectoral estimates of water use. The energy, industrial, and municipal sectors are represented in fourteen geopolitical regions, with the agricultural sector further disaggregated into as many as eighteen agro-ecological zones (AEZs) within each region. We assess future water demands representing six socioeconomic scenarios, with no constraints imposed by future water supplies. The scenarios observe increases in global water withdrawals from 3,578 km3 year-1 in 2005 to 5,987 8,374 km3 year-1 in 2050, and to 4,719 12,290 km3 year-1 in 2095. Comparing the projected total regional water withdrawals to the historical supply of renewable freshwater, the Middle East exhibits the highest levels of water scarcity throughout the century, followed by India; water scarcity increases over time in both of these regions. In contrast, water scarcity improves in some regions with large base-year electric sector withdrawals, such as the USA and Canada, due to capital stock turnover and the almost complete phase-out of once-through flow cooling systems. The scenarios indicate that: 1) water is likely a limiting factor in climate change mitigation policies, 2) many regions can be expected to increase reliance on non-renewable groundwater, water reuse, and desalinated water, but they also highlight an

  7. Development of an Extensible Computational Framework for Centralized Storage and Distributed Curation and Analysis of Genomic Data Genome-scale Metabolic Models

    SciTech Connect (OSTI)

    Stevens, Rick

    2010-08-01

    The DOE funded KBase project of the Stevens group at the University of Chicago was focused on four high-level goals: (i) improve extensibility, accessibility, and scalability of the SEED framework for genome annotation, curation, and analysis; (ii) extend the SEED infrastructure to support transcription regulatory network reconstructions (2.1), metabolic model reconstruction and analysis (2.2), assertions linked to data (2.3), eukaryotic annotation (2.4), and growth phenotype prediction (2.5); (iii) develop a web-API for programmatic remote access to SEED data and services; and (iv) application of all tools to bioenergy-related genomes and organisms. In response to these goals, we enhanced and improved the ModelSEED resource within the SEED to enable new modeling analyses, including improved model reconstruction and phenotype simulation. We also constructed a new website and web-API for the ModelSEED. Further, we constructed a comprehensive web-API for the SEED as a whole. We also made significant strides in building infrastructure in the SEED to support the reconstruction of transcriptional regulatory networks by developing a pipeline to identify sets of consistently expressed genes based on gene expression data. We applied this pipeline to 29 organisms, computing regulons which were subsequently stored in the SEED database and made available on the SEED website (http://pubseed.theseed.org). We developed a new pipeline and database for the use of kmers, or short 8-residue oligomer sequences, to annotate genomes at high speed. Finally, we developed the PlantSEED, or a new pipeline for annotating primary metabolism in plant genomes. All of the work performed within this project formed the early building blocks for the current DOE Knowledgebase system, and the kmer annotation pipeline, plant annotation pipeline, and modeling tools are all still in use in KBase today.

  8. Supplement to a hydrologic framework for the Oak Ridge Reservation, Oak Ridge, Tennessee. Summary of groundwater modeling

    SciTech Connect (OSTI)

    Moore, G.K.; Toran, L.E.

    1992-11-01

    The information in this report should prove useful for flow and contaminant-transport modeling of groundwater and for evaluating the alternatives for remedial action. New data on porosity and permeability have been analyzed and interpreted to produce a better understanding of the relationships between unfractured rock, low permeability intervals, and relatively permeable intervals. Specifically, the dimensions, orientations, depths, and spacings of pervious fractures have been measured or calculated; the depths and directions of subsurface flow paths (Solomon et al. 1992, pp. 3--21 to 3--23) have been corroborated with new data; fractures near the water table have been shown to have different characteristics than those at deeper levels; and the relationships between groundwater flows in fractures and flows in the continuum have been described. This is the information needed for the numerical modeling of groundwater flows. Other information in this report should result in a better understanding of spatial and temporal differences in water chemistry, including changes in contaminant concentrations. Temporal changes in groundwater chemistry have been shown to occur mostly near the water table. These changes consist of a periodic dilution of chemical constituents by recharge and a slow increase in constituent concentrations between recharge events. At discharge locations, spatial differences in groundwater chemistry are integrated by mixing. The monitoring of water chemistry in streams near contaminant sources may produce a better indication of contaminant releases and trends than do the records obtained from a few upgradient and downgradient wells.

  9. Prospective life-cycle modeling of a carbon capture and storage system using metal-organic frameworks for CO2 capture

    SciTech Connect (OSTI)

    Sathre, R; Masanet, E

    2013-01-01

    Metal-organic frameworks (MOFs) are promising new material media for carbon dioxide (CO2) capture. Their tunable adsorption patterns may allow relatively efficient separation of gases, e.g. from power plant exhaust. Here we conduct scenario-based prospective life-cycle system modeling to estimate the potentials and implications of large-scale MOF application for post-combustion carbon capture and storage (CCS), and estimate the source and magnitude of uncertainties. The methodological approach includes parametric system modeling to quantify relations between system components; scenario projections of plausible pathways for system scale-up; proxy data on analogous materials and processes; and uncertainty analysis of parameter significance. We estimate the system-wide material and energy flows and economic costs associated with projected large-scale CCS deployment. We compare the performance of a MOF-based system to currently more mature amine-based capture technology. We discuss balancing two critical factors that determine the success of CO2 capture media: thermodynamic efficiency of the capture/regeneration cycle, and life-cycle embodied energy and cost of the material and its ancillary systems.

  10. A least-cost optimisation model of CO{sub 2} capture applied to major UK power plants within the EU-ETS framework

    SciTech Connect (OSTI)

    Kemp, A.G.; Kasim, A.S.

    2008-02-15

    Concerns about the cost of CO{sub 2} capture and sequestration, and the effectiveness of carbon abatement policies loom large in discussions on climate change mitigation. Several writers address the issue from various perspectives. This paper attempts to add relative realism to discussions on CO{sub 2} capture costs and the deployment of carbon capture technology in the UK by using publicly available company data on the long term capacity expansion and CO{sub 2} capture investment programmes of selected power plants in the UK. With an estimated 8 billion plan to install a generation capacity of GW and capture capability of 44 Mt CO{sub 2}/year, it is imperative to optimise this huge potential investment. A least-cost optimisation model was formulated and solved with the LP algorithm available in GAMS. The model was then applied to address a number of issues, including the choice of an optimal carbon abatement policy within the EU-ETS framework. The major findings of the study include (a) the long term total cost curve of CO{sub 2} capture has three phases rising, plateau, rising; (b) alternative capture technologies do not have permanent relative cost advantages or disadvantages; (c) Government incentives encourage carbon capture and the avoidance of emission penalty charges; and (d) the goals of EU-ETS are more effectively realised with deeper cuts in the EUA ratios than merely hiking the emission penalty, as proposed in EU-ETS Phase II.

  11. Collaborative Research: Analysis and Interpretation of Multi-Scale Phenomena in Crustal Deformation Processes Using Numerical Simulations of Complex Nonlinear Earth Systems

    SciTech Connect (OSTI)

    Rundle, John B.

    2004-12-31

    In both our past work and the work in progress we focused on understanding the physics and statistical patterns in earthquake faults and fault systems. Our approach had three key aspects. The first was to look for patterns of seismic activity in earthquake fault systems. The second was to understand the physics of a sequence of models for faults and fault systems that are increasingly more realistic. The third key element was to connect the two previous approaches by investigating specific properties found in models to see if they are indeed properties of real faults. A specific example of how this approach works can be seen in the following: In the papers discussed below, we demonstrated that the cellular automation (CA) versions of the slider block models with long range stress transfer are ergodic and could be described by a Boltzmann-Gibbs distribution in the meanfield limit. The ergodicity follows from the fact that the long range stress transfer makes the model meanfield. The meanfield nature of the CA models, generated by long range stress transfer, also allows a description of the CA models by a Langevin equation. The Langevin equation indicates that evolution of seismicity in the model over relatively short times is linear in time. This appears to be consistent with the success of a forecasting algorithm we have developed that is based on a linear evolution of seismicity patterns. This algorithm has had considerable success in that the regions of the Southern California fault system which have been predicted to have a higher probability of an event greater than magnitude 5 have consistently been the sites where such events occur. These two results have led to the question as to whether the Southern California fault system is ergodic and can be described by a Langevin equation like the model. To answer this question we ran a series of tests for ergodicity very much like the ones run on the models. Our results, which have been accepted for publication in

  12. xLPR v2.0: Framework Overview Landing platform and deterministic...

    Office of Scientific and Technical Information (OSTI)

    : Framework Overview Landing platform and deterministic model. Citation Details In-Document Search Title: xLPR v2.0: Framework Overview Landing platform and deterministic model. ...

  13. Evaluation of the intraseasonal and interannual variability of climate as

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

    simulated by a CSU Multi-Scale Modeling Framework the intraseasonal and interannual variability of climate as simulated by a CSU Multi-Scale Modeling Framework Khairoutdinov, Marat Colorado State University Randall, David Colorado State University Category: Modeling A new kind of global climate models (GCMs), a so-called multiscale-modeling framework (MMF), has recently emerged. MMF-GCM replaces conventional cloud parameterizations with a small-domain cloud-resolving model (CRM; often called

  14. Radiative Heating Profiles in the Convective Tropics: A Comparison of Observations and Models

    SciTech Connect (OSTI)

    McFarlane, Sally A.; Mather, Jim H.; Ackerman, Thomas P.

    2005-01-10

    Radiative heating is one of the principal drivers of tropical circulation. While we have good knowledge of radiative fluxes at the top-of-atmosphere and at specific surface sites, observations of atmospheric profiles of radiative heating, particular in cloudy conditions, have been largely unavailable. The Atmospheric Radiation Measurement (ARM) Program has begun a program to compute radiative heating profiles routinely at its observational sites at Nauru and Manus Island, Papua New Guinea, using observed and retrieved inputs of water vapor and condensed water phase, particle size, and mass. The accuracy of these profiles can be assessed by comparing the calculated TOA and surface fluxes with observations. We have computed radiative heating profiles every 20 minutes for several months at each of these two sites in the 1999-2000 time period, which represent a unique dataset for model comparison. Here, we compare this dataset to model output from the European Center for Medium-Range Weather Forecasting (ECMWF) analysis, the NCAR Community Atmosphere Model (CAM 3.0) and the Multi-Scale Modeling Framework (MMF). These three models, all run using observed SST for this comparison, provide an interesting range of resolution from the 4 km cloud resolving model in the MMF to the approximately 280 km grid-scale of the CAM and a contrast between forecasting and climate models. In general, the model results fail to capture the structure of the observed heating in the upper troposphere because of their failure to simulate cirrus and stratiform cloud adequately.

  15. Demonstration of a Novel, Integrated, Multi-Scale Procedure for High-Resolution 3D Reservoir Characterization and Improved CO2-EOR/Sequestration Management, SACROC Unit

    SciTech Connect (OSTI)

    Scott R. Reeves

    2007-09-30

    The primary goal of this project was to demonstrate a new and novel approach for high resolution, 3D reservoir characterization that can enable better management of CO{sub 2} enhanced oil recovery (EOR) projects and, looking to the future, carbon sequestration projects. The approach adopted has been the subject of previous research by the DOE and others, and relies primarily upon data-mining and advanced pattern recognition approaches. This approach honors all reservoir characterization data collected, but accepts that our understanding of how these measurements relate to the information of most interest, such as how porosity and permeability vary over a reservoir volume, is imperfect. Ideally the data needed for such an approach includes surface seismic to provide the greatest amount of data over the entire reservoir volume of interest, crosswell seismic to fill the resolution gap between surface seismic and wellbore-scale measurements, geophysical well logs to provide the vertical resolution sought, and core data to provide the tie to the information of most interest. These data are combined via a series of one or more relational models to enable, in its most successful application, the prediction of porosity and permeability on a vertical resolution similar to logs at each surface seismic trace location. In this project, the procedure was applied to the giant (and highly complex) SACROC unit of the Permian basin in West Texas, one of the world's largest CO{sub 2}-EOR projects and a potentially world-class geologic sequestration site. Due to operational scheduling considerations on the part of the operator of the field, the crosswell data was not obtained during the period of project performance (it is currently being collected however as part of another DOE project). This compromised the utility of the surface seismic data for the project due to the resolution gap between it and the geophysical well logs. An alternative approach was adopted that utilized a

  16. Scale and the representation of human agency in the modeling of agroecosystems

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

    Preston, Benjamin L.; King, Anthony W.; Ernst, Kathleen M.; Absar, Syeda Mariya; Nair, Sujithkumar Surendran; Parish, Esther S.

    2015-07-17

    Human agency is an essential determinant of the dynamics of agroecosystems. However, the manner in which agency is represented within different approaches to agroecosystem modeling is largely contingent on the scales of analysis and the conceptualization of the system of interest. While appropriate at times, narrow conceptualizations of agroecosystems can preclude consideration for how agency manifests at different scales, thereby marginalizing processes, feedbacks, and constraints that would otherwise affect model results. Modifications to the existing modeling toolkit may therefore enable more holistic representations of human agency. Model integration can assist with the development of multi-scale agroecosystem modeling frameworks that capturemore » different aspects of agency. In addition, expanding the use of socioeconomic scenarios and stakeholder participation can assist in explicitly defining context-dependent elements of scale and agency. Finally, such approaches, however, should be accompanied by greater recognition of the meta agency of model users and the need for more critical evaluation of model selection and application.« less

  17. Outcrop analog for cyclic-shelf reservoirs, San Andres formation of Permian basin: Stratigraphic framework, permeability distribution, geostatistics, and fluid-flow modeling

    SciTech Connect (OSTI)

    Grant, C.W.; Goggin, D.J.; Harris, P.M. )

    1994-01-01

    Vertical and horizontal transects were sampled from core and outcrop of the San Andres Formation at Lawyer Canyon, Guadalupe Mountains, New Mexico, to assess permeability variation in a geologic framework of upward-shallowing carbonate cycles and to show the potential effect these variations have on viscous-dominated flow behavior in analogous reservoirs. These cycles occur in a ramp-crest facies, tract, are 3-13 m (10-45 ft) thick, and contain both vertical and lateral variation of lithofacies. Thicker cycles consist of a basal dolomudstone, which is overlain by burrowed dolomudstone, and capped by bar-flank ooid-peloid dolograinstone and bar-crest ooid dolograinstones. In vertical transects, permeability is extremely variable about the mean, yet upward-increasing trends coinciding with the succession of lithofacies typify a given cycle. Semi-variance analysis shows permeability to be uncorrelated vertically at distances greater than 5.5 m (18 ft), which is the average cycle thickness, suggesting that the cycles may equate to fluid-flow unit in a reservoir. Semi-variance analysis of measurements collected along a horizontal transect within bar-crest dolograinstones of a single cycle show permeability is uncorrelated at distances greater than 3.6 m (12 ft). This correlation distance appears to be controlled by alternating porous and tightly cemented zones that formed during dolomitization. Vertical and lateral variogram models were fit to the spatial parameters to generate a variety of conditionally simulated permeability fields. Fluid-flow simulations show viscous-dominated flow behavior is compartmentalized by both the individual cycles and groups of cycles. The basal dolomudstones are potential baffles to flow crossover between cycles, but poorly developed cycles (i.e., those that are mud rich and lack well-developed bar-flank and bar-crest facies) result in the greatest compartmentalization of fluid flow within a succession of cycles.

  18. Advanced modeling to accelerate the scale up of carbon capture technologies

    SciTech Connect (OSTI)

    Miller, David C.; Sun, XIN; Storlie, Curtis B.; Bhattacharyya, Debangsu

    2015-06-01

    In order to help meet the goals of the DOE carbon capture program, the Carbon Capture Simulation Initiative (CCSI) was launched in early 2011 to develop, demonstrate, and deploy advanced computational tools and validated multi-scale models to reduce the time required to develop and scale-up new carbon capture technologies. This article focuses on essential elements related to the development and validation of multi-scale models in order to help minimize risk and maximize learning as new technologies progress from pilot to demonstration scale.

  19. A Multiscale Bidirectional Coupling Framework

    SciTech Connect (OSTI)

    Kabilan, Senthil; Kuprat, Andrew P.; Hlastala, Michael P.; Corley, Richard A.; Einstein, Daniel R.

    2011-12-01

    The lung is geometrically articulated across multiple scales from the trachea to the alveoli. A major computational challenge is to tightly link ODEs that describe lower scales to 3D finite element or finite volume models of airway mechanics using iterative communication between scales. In this study, we developed a novel multiscale computational framework for bidirectionally coupling 3D CFD models and systems of lower order ODEs. To validate the coupling framework, a four and eight generation Weibel lung model was constructed. For the coupled CFD-ODE simulations, the lung models were truncated at different generations and a RL circuit represented the truncated portion. The flow characteristics from the coupled models were compared to untruncated full 3D CFD models at peak inhalation and peak exhalation. Results showed that at no time or simulation was the difference in mass flux and/or pressure at a given location between uncoupled and coupled models was greater than 2.43%. The flow characteristics at prime locations for the coupled models showed good agreement to uncoupled models. Remarkably, due to reuse of the Krylov subspace, the cost of the ODE coupling is not much greater than uncoupled full 3D-CFD computations with simple prescribed pressure values at the outlets.

  20. Enterprise Risk Management Framework

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

    Framework The Enterprise Risk Management (ERM) framework includes four steps: identify the risks, determine the probability and impact of each one, identify controls that are already in place that mitigate that risk, and propose additional controls if needed. Step 1: Identify Risks - What can go wrong? This step should identify the negative outcomes that could result from an action or decision . It is important to consider a wide range of risks, and so the Department's ERM framework includes

  1. CBI Technology Impact Framework

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

    CBI Technology Impact Framework 2014 Building Technologies Office Peer Review Images courtesy CREE, True Manufacturing, A.O. Smith, Bernstein Associates, Cambridge Engineering, ...

  2. Water Adsorption in Metal-Organic Frameworks with Open-Metal...

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

    Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites Previous Next List Xuan ... frameworks (MOFs) by using molecular simulations with different water models. ...

  3. Standard Agent Framework 1

    Energy Science and Technology Software Center (OSTI)

    1999-04-06

    The Standard Agent framework provides an extensible object-oriented development environment suitable for use in both research and applications projects. The SAF provides a means for constructing and customizing multi-agent systems through specialization of standard base classes (architecture-driven framework) and by composition of component classes (data driven framework). The standard agent system is implemented as an extensible object-centerd framework. Four concrete base classes are developed: (1) Standard Agency; (2) Standard Agent; (3) Human Factor, and (4)more » Resources. The object-centered framework developed and utilized provides the best comprimise between generality and flexibility available in agent development systems today.« less

  4. Reviews and syntheses: Four decades of modeling methane cycling in terrestrial ecosystems

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

    Xu, Xiaofeng; Yuan, Fengming; Hanson, Paul J.; Wullschleger, Stan D.; Thornton, Peter E.; Riley, William J.; Song, Xia; Graham, David E.; Song, Changchun; Tian, Hanqin

    2016-06-28

    Over the past 4 decades, a number of numerical models have been developed to quantify the magnitude, investigate the spatial and temporal variations, and understand the underlying mechanisms and environmental controls of methane (CH4) fluxes within terrestrial ecosystems. These CH4 models are also used for integrating multi-scale CH4 data, such as laboratory-based incubation and molecular analysis, field observational experiments, remote sensing, and aircraft-based measurements across a variety of terrestrial ecosystems. Here we summarize 40 terrestrial CH4 models to characterize their strengths and weaknesses and to suggest a roadmap for future model improvement and application. Our key findings are that (1) themore » focus of CH4 models has shifted from theoretical to site- and regional-level applications over the past 4 decades, (2) large discrepancies exist among models in terms of representing CH4 processes and their environmental controls, and (3) significant data–model and model–model mismatches are partially attributed to different representations of landscape characterization and inundation dynamics. Three areas for future improvements and applications of terrestrial CH4 models are that (1) CH4 models should more explicitly represent the mechanisms underlying land–atmosphere CH4 exchange, with an emphasis on improving and validating individual CH4 processes over depth and horizontal space, (2) models should be developed that are capable of simulating CH4 emissions across highly heterogeneous spatial and temporal scales, particularly hot moments and hotspots, and (3) efforts should be invested to develop model benchmarking frameworks that can easily be used for model improvement, evaluation, and integration with data from molecular to global scales. These improvements in CH4 models would be beneficial for the Earth system models and further simulation of climate–carbon cycle feedbacks.« less

  5. Reviews and syntheses: Four decades of modeling methane cycling in terrestrial ecosystems

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

    Xu, Xiaofeng; Yuan, Fengming; Hanson, Paul J.; Wullschleger, Stan D.; Thornton, Peter E.; Riley, William J.; Song, Xia; Graham, David E.; Song, Changchun; Tian, Hanqin

    2016-01-28

    A number of numerical models have been developed to quantify the magnitude, over the past 4 decades, such that we have investigated the spatial and temporal variations, and understand the underlying mechanisms and environmental controls of methane (CH4) fluxes within terrestrial ecosystems. These CH4 models are also used for integrating multi-scale CH4 data, such as laboratory-based incubation and molecular analysis, field observational experiments, remote sensing, and aircraft-based measurements across a variety of terrestrial ecosystems. Here we summarize 40 terrestrial CH4 models to characterize their strengths and weaknesses and to suggest a roadmap for future model improvement and application. Our keymore » findings are that (1) the focus of CH4 models has shifted from theoretical to site- and regional-level applications over the past 4 decades, (2) large discrepancies exist among models in terms of representing CH4 processes and their environmental controls, and (3) significant data–model and model–model mismatches are partially attributed to different representations of landscape characterization and inundation dynamics. Furthermore three areas for future improvements and applications of terrestrial CH4 models are that (1) CH4 models should more explicitly represent the mechanisms underlying land–atmosphere CH4 exchange, with an emphasis on improving and validating individual CH4 processes over depth and horizontal space, (2) models should be developed that are capable of simulating CH4 emissions across highly heterogeneous spatial and temporal scales, particularly hot moments and hotspots, and (3) efforts should be invested to develop model benchmarking frameworks that can easily be used for model improvement, evaluation, and integration with data from molecular to global scales. Finally, these improvements in CH4 models would be beneficial for the Earth system models and further simulation of climate–carbon cycle feedbacks.« less

  6. Generic Overlay Framework

    Energy Science and Technology Software Center (OSTI)

    2005-09-01

    This software provides a framework for building application layter overlay networks. It includes example overlays that can be used without modification. Also provided are example multicast and routing protocols that can be used with the overlays.

  7. Conductive open frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M.; Wan, Shun; Doonan, Christian J.; Wang, Bo; Deng, Hexiang

    2016-02-23

    The disclosure relates generally to materials that comprise conductive covalent organic frameworks. The disclosure also relates to materials that are useful to store and separate gas molecules and sensors.

  8. A dual mass flux framework for boundary layer convection

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

    A dual mass flux framework for boundary layer convection Neggers, Roel European Centre for Medium-range Weather Forecasts (ECMWF) Category: Modeling A new convective boundary layer...

  9. Sci-Vis Framework

    Energy Science and Technology Software Center (OSTI)

    2015-03-11

    SVF is a full featured OpenGL 3d framework that allows for rapid creation of complex visualizations. The SVF framework handles much of the lifecycle and complex tasks required for a 3d visualization. Unlike a game framework SVF was designed to use fewer resources, work well in a windowed environment, and only render when necessary. The scene also takes advantage of multiple threads to free up the UI thread as much as possible. Shapes (actors) inmore » the scene are created by adding or removing functionality (through support objects) during runtime. This allows a highly flexible and dynamic means of creating highly complex actors without the code complexity (it also helps overcome the lack of multiple inheritance in Java.) All classes are highly customizable and there are abstract classes which are intended to be subclassed to allow a developer to create more complex and highly performant actors. There are multiple demos included in the framework to help the developer get started and shows off nearly all of the functionality. Some simple shapes (actors) are already created for you such as text, bordered text, radial text, text area, complex paths, NURBS paths, cube, disk, grid, plane, geometric shapes, and volumetric area. It also comes with various camera types for viewing that can be dragged, zoomed, and rotated. Picking or selecting items in the scene can be accomplished in various ways depending on your needs (raycasting or color picking.) The framework currently has functionality for tooltips, animation, actor pools, color gradients, 2d physics, text, 1d/2d/3d textures, children, blending, clipping planes, view frustum culling, custom shaders, and custom actor states« less

  10. GTT Framework | Department of Energy

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

    DOE Grid Tech Team » GTT Framework GTT Framework GTT Framework Strategic Framework The GTT proposes a strategic framework that organizes these activities into three interrelated dimensions (informational, analytical, and physical), representative of the systems nature of the grid. Each of these dimensions have a corresponding strategic focus: The informational dimension aims to improve the visibility of grid conditions. The analytical dimension increases our understanding of the implications of

  11. Conceptual Model Summary Report Simulation Framework for Regional Geologic CO{sub 2} Storage Along Arches Province of Midwestern United States

    SciTech Connect (OSTI)

    2011-06-30

    A conceptual model was developed for the Arches Province that integrates geologic and hydrologic information on the Eau Claire and Mt. Simon formations into a geocellular model. The conceptual model describes the geologic setting, stratigraphy, geologic structures, hydrologic features, and distribution of key hydraulic parameters. The conceptual model is focused on the Mt. Simon sandstone and Eau Claire formations. The geocellular model depicts the parameters and conditions in a numerical array that may be imported into the numerical simulations of carbon dioxide (CO{sub 2}) storage. Geophysical well logs, rock samples, drilling logs, geotechnical test results, and reservoir tests were evaluated for a 500,000 km{sup 2} study area centered on the Arches Province. The geologic and hydraulic data were integrated into a three-dimensional (3D) grid of porosity and permeability, which are key parameters regarding fluid flow and pressure buildup due to CO{sub 2} injection. Permeability data were corrected in locations where reservoir tests have been performed in Mt. Simon injection wells. The final geocellular model covers an area of 600 km by 600 km centered on the Arches Province. The geocellular model includes a total of 24,500,000 cells representing estimated porosity and permeability distribution. CO{sub 2} injection scenarios were developed for on-site and regional injection fields at rates of 70 to 140 million metric tons per year.

  12. EMN Framework Examples

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

    EMN Framework Examples Palo Alto, CA April 15, 2016 Neha Rustagi Technology Manager Fuel Cell Technologies Office | 2 New Material Innovations for Clean Energy 2X Faster and 2X Cheaper Predictive Simulation Across Scales Synthesis & Characterization Rapid Screening End Use Performance Process Scalability Process Control Real-time Characterization Reliability Validation Data Management & Informatics Coordinated resource network with a suite of capabilities for advanced materials R&D

  13. Nuclear Safety Regulatory Framework

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

    Department of Energy Nuclear Safety Regulatory Framework DOE's Nuclear Safety Enabling Legislation Regulatory Enforcement & Oversight Regulatory Governance Atomic Energy Act 1946 Atomic Energy Act 1954 Energy Reorganization Act 1974 DOE Act 1977 Authority and responsibility to regulate nuclear safety at DOE facilities 10 CFR 830 10 CFR 835 10 CFR 820 Regulatory Implementation Nuclear Safety Radiological Safety Procedural Rules ISMS-QA; Operating Experience; Metrics and Analysis Cross Cutting

  14. Isomerism in Metal-Organic Frameworks: "Framework Isomers" |...

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

    Isomerism in Metal-Organic Frameworks: "Framework Isomers" Previous Next List Trevor A. Makal, Andrey A. Yakovenko, and Hong-Cai Zhou, J. Phys. Chem. Lett., 2011, 2 (14), pp ...

  15. A Route to Metal-Organic Frameworks through Framework Templating...

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

    A Route to Metal-Organic Frameworks through Framework Templating Previous Next List Zhangwen Wei, Weigang Lu, Hai-Long Jiang, and Hong-Cai Zhou, Inorg. Chem., 2013, 52 (3), pp ...

  16. Development of fine-resolution analyses and expanded large-scale forcing properties. Part II: Scale-awareness and application to single-column model experiments

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

    Feng, Sha; Vogelmann, Andrew M.; Li, Zhijin; Liu, Yangang; Lin, Wuyin; Zhang, Minghua; Toto, Tami; Endo, Satoshi

    2015-01-20

    Fine-resolution three-dimensional fields have been produced using the Community Gridpoint Statistical Interpolation (GSI) data assimilation system for the U.S. Department of Energy’s Atmospheric Radiation Measurement Program (ARM) Southern Great Plains region. The GSI system is implemented in a multi-scale data assimilation framework using the Weather Research and Forecasting model at a cloud-resolving resolution of 2 km. From the fine-resolution three-dimensional fields, large-scale forcing is derived explicitly at grid-scale resolution; a subgrid-scale dynamic component is derived separately, representing subgrid-scale horizontal dynamic processes. Analyses show that the subgrid-scale dynamic component is often a major component over the large-scale forcing for grid scalesmore » larger than 200 km. The single-column model (SCM) of the Community Atmospheric Model version 5 (CAM5) is used to examine the impact of the grid-scale and subgrid-scale dynamic components on simulated precipitation and cloud fields associated with a mesoscale convective system. It is found that grid-scale size impacts simulated precipitation, resulting in an overestimation for grid scales of about 200 km but an underestimation for smaller grids. The subgrid-scale dynamic component has an appreciable impact on the simulations, suggesting that grid-scale and subgrid-scale dynamic components should be considered in the interpretation of SCM simulations.« less

  17. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Furukawa, Hiroyasu; Wang, Bo

    2013-07-09

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  18. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M.; Hayashi, Hideki; Banerjee, Rahul; Park, Kyo Sung; Wang, Bo; Cote, Adrien P.

    2014-08-19

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  19. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Hayashi, Hideki; Banerjee, Rahul; Park, Kyo Sung; Wang, Bo; Cote, Adrien P

    2012-11-20

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  20. SERA Scenarios of Early Market Fuel Cell Electric Vehicle Introductions: Modeling Framework, Regional Markets, and Station Clustering; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    Melaina, M.

    2015-03-23

    This presentation provides an overview of the Scenario Evaluation and Regionalization Analysis (SERA) model, describes the methodology for developing scenarios for hydrogen infrastructure development, outlines an example "Hydrogen Success" scenario, and discusses detailed scenario metrics for a particular case study region, the Northeast Corridor.

  1. Flexible Framework for Building Energy Analysis: Preprint

    SciTech Connect (OSTI)

    Hale, E.; Macumber, D.; Weaver, E.; Shekhar, D.

    2012-09-01

    In the building energy research and advanced practitioner communities, building models are perturbed across large parameter spaces to assess energy and cost performance in the face of programmatic and economic constraints. This paper describes the OpenStudio software framework for performing such analyses.

  2. Robust Systems Test Framework

    Energy Science and Technology Software Center (OSTI)

    2003-01-01

    The Robust Systems Test Framework (RSTF) provides a means of specifying and running test programs on various computation platforms. RSTF provides a level of specification above standard scripting languages. During a set of runs, standard timing information is collected. The RSTF specification can also gather job-specific information, and can include ways to classify test outcomes. All results and scripts can be stored into and retrieved from an SQL database for later data analysis. RSTF alsomore » provides operations for managing the script and result files, and for compiling applications and gathering compilation information such as optimization flags.« less

  3. Spark Distributed Analytic Framework

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

    Apache Spark Spark Distributed Analytic Framework Description and Overview Apache Spark(tm) is a fast and general engine for large-scale data processing. How to Use Spark Because of its high memory and I/O bandwidth requirements, we recommend you run your spark jobs on Cori. Follow the steps below to use spark, note that the order of the commands matters. DO NOT load the spark module until you are inside a batch job. Interactive mode Submit an interactive batch job with at least 2 nodes: salloc

  4. Simulation framework for spatio-spectral anomalous change detection

    SciTech Connect (OSTI)

    Theiler, James P; Harvey, Neal R; Porter, Reid B; Wohlberg, Brendt E

    2009-01-01

    The authors describe the development of a simulation framework for anomalous change detection that considers both the spatial and spectral aspects of the imagery. A purely spectral framework has previously been introduced, but the extension to spatio-spectral requires attention to a variety of new issues, and requires more careful modeling of the anomalous changes. Using this extended framework, they evaluate the utility of spatial image processing operators to enhance change detection sensitivity in (simulated) remote sensing imagery.

  5. Sensitivity of North American agriculture to ENSO-based climate scenarios and their socio-economic consequences: Modeling in an integrated assessment framework

    SciTech Connect (OSTI)

    Rosenberg, N.J.; Izaurralde, R.C.; Brown, R.A.; Sands, R.D.; Legler, D.; Srinivasan, R.; Tiscareno-Lopez, M.

    1997-09-01

    A group of Canadian, US and Mexican natural resource specialists, organized by the Pacific Northwest National Laboratory (PNNL) under its North American Energy, Environment and Economy (NA3E) Program, has applied a simulation modeling approach to estimating the impact of ENSO-driven climatic variations on the productivity of major crops grown in the three countries. Methodological development is described and results of the simulations presented in this report. EPIC (the Erosion Productivity Impact Calculator) was the agro-ecosystem model selected-for this study. EPIC uses a daily time step to simulate crop growth and yield, water use, runoff and soil erosion among other variables. The model was applied to a set of so-called representative farms parameterized through a specially-assembled Geographic Information System (GIS) to reflect the soils, topography, crop management and weather typical of the regions represented. Fifty one representative farms were developed for Canada, 66 for the US and 23 for Mexico. El Nino-Southern Oscillation (ENSO) scenarios for the EPIC simulations were created using the historic record of sea-surface temperature (SST) prevailing in the eastern tropical Pacific for the period October 1--September 30. Each year between 1960 and 1989 was thus assigned to an ENSO category or state. The ENSO states were defined as El Nino (EN, SST warmer than the long-term mean), Strong El Nino (SEN, much warmer), El Viejo (EV, cooler) and Neutral (within {+-}0.5 C of the long-term mean). Monthly means of temperature and precipitation were then calculated at each farm for the period 1960--1989 and the differences (or anomalies) between the means in Neutral years and EN, SEN and EV years determined. The average monthly anomalies for each ENSO state were then used to create new monthly statistics for each farm and ENSO-state combination. The adjusted monthly statistics characteristic of each ENSO state were then used to drive a stochastic-weather simulator

  6. Multiscale Modeling of Sickle Anemia Blood Blow by Dissipative Partice

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

    Dynamics | Argonne Leadership Computing Facility Sickle Anemia Blood Blow by Dissipative Partice Dynamics Authors: Huan, L., Caswell, B., Karniadakis, G A multi-scale model for sickle red blood cell is developed based on Dissipative Particle Dynamics (DPD). Different cell morphologies (sickle, granular, elongated shapes) typically observed in in vitro and in vivo are constructed and the deviations from the biconcave shape is quantified by the Asphericity and Elliptical shape factors. The

  7. Preparation of metal-triazolate frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Uribe-Romo, Fernando J; Gandara-Barragan, Felipe; Britt, David K

    2014-10-07

    The disclosure provides for novel metal-triazolate frameworks, methods of use thereof, and devices comprising the frameworks thereof.

  8. Energy Sector Cybersecurity Framework Implementation Guidance

    Broader source: Energy.gov (indexed) [DOE]

    FOR PUBLIC COMMENT SEPTEMBER, 2014 ENERGY SECTOR CYBERSECURITY FRAMEWORK IMPLEMENTATION GUIDANCE Energy Sector Cybersecurity Framework Implementation Guidance Table of Contents...

  9. Mesoscale Modeling Framework Design: Subcontract Report Chen...

    Office of Scientific and Technical Information (OSTI)

    Tang, M; Heo, T W; Wood, B C 36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; 25 ENERGY STORAGE Abstract not provided Lawrence Livermore National Laboratory (LLNL),...

  10. Mesoscale Modeling Framework Design: Subcontract Report (Technical...

    Office of Scientific and Technical Information (OSTI)

    Research Org: Lawrence Livermore National Laboratory (LLNL), Livermore, CA Sponsoring Org: USDOE Country of Publication: United States Language: English Subject: 36 MATERIALS ...

  11. Mesoscale Modeling Framework Design: Subcontract Report (Technical...

    Office of Scientific and Technical Information (OSTI)

    Close Cite: Bibtex Format Close 0 pages in this document matching the terms "" Search For Terms: Enter terms in the toolbar above to search the full text of this document for ...

  12. Sample Business Plan Framework 5

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 5: A program that establishes itself as a government entity, then operates using a fee-based structure.

  13. Sample Business Plan Framework 2

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 1: A program seeking to continue operations in the post-grant period as a not-for-profit (NGO) entity.

  14. Sample Business Plan Framework 4

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 4: A program seeking to continue in the post-grant period as a marketing contractor to a utility.

  15. Sample Business Plan Framework 3

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 3: A government entity running a Commercial PACE program in the post-grant period.

  16. Sample Business Plan Framework 1

    Broader source: Energy.gov [DOE]

    U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 1: A program seeking to continue operations in the post-grant period as a not-for-profit (NGO) entity.

  17. Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation IV Nuclear Energy

    SciTech Connect (OSTI)

    Nasr M. Ghoniem; Nick Kioussis

    2009-04-18

    The objective of this project is to use the multi-scale modeling of materials (MMM) approach to develop an improved understanding of the effects of neutron irradiation on the mechanical properties of high-temperature structural materials that are being developed or proposed for Gen IV applications. In particular, the research focuses on advanced ferritic/ martensitic steels to enable operation up to 650-700°C, compared to the current 550°C limit on high-temperature steels.

  18. Assessment of Molecular Modeling & Simulation

    SciTech Connect (OSTI)

    2002-01-03

    This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

  19. ICF Program Framework | National Nuclear Security Administration...

    National Nuclear Security Administration (NNSA)

    Evaluation Inertial Confinement Fusion ICF Program Framework 2016 Inertial Confinement Fusion Program Framework, U.S. Department of Energy, National Nuclear Security ...

  20. A Conceptual Framework for Progressing Towards Sustainability...

    Open Energy Info (EERE)

    Framework for Progressing Towards Sustainability in the Agriculture and Food Sector Jump to: navigation, search Tool Summary LAUNCH TOOL Name: A Conceptual Framework for...

  1. Site Transition Framework | Department of Energy

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

    Site Transition Framework (April 2004) PDF icon Site Transition Framework More Documents & Publications Process for Transition of Uranium Mill Tailings Radiation Control Act Title ...

  2. International Framework for Nuclear Energy Cooperation (IFNEC...

    Office of Environmental Management (EM)

    International Framework for Nuclear Energy Cooperation (IFNEC) Expert meetings in Romania May 28, 2014 - 12:37pm Addthis International Framework for Nuclear Energy Cooperation ...

  3. Introduction to Framework | Open Energy Information

    Open Energy Info (EERE)

    Introduction to Framework (Redirected from Introduction to Methodology) Jump to: navigation, search Stage 1 LEDS Home Introduction to Framework Assess current country plans,...

  4. The Gremlin Framework

    Energy Science and Technology Software Center (OSTI)

    2013-09-26

    The Gremlin sofrware package is a performance analysis approach targeted to support the Co-Design process for future systems. It consists of a series of modules that can be used to alter a machine's behavior with the goal of emulating future machine properties. The modules can be divided into several classes; the most significant ones are detailed below. PowGre is a series of modules that help explore the power consumption properties of applications and to determinemore » the impact of power constraints on applications. Most of them use low-level processor interfaces to directly control voltage and frequency settings as well as per nodes, socket, or memory power bounds. MemGre are memory Gremlins and implement a new performance analysis technique that captures the application's effective use of the storage capacity of different levels of the memory hierarchy as well as the bandwidth between adjacent levels. The approach models various memory components as resources and measures how much of each resource the application uses from the application's own perspective. To the application a given amount of a resource is "used" if not having this amount will degrade the application's performance. This is in contrast to the hardware-centric perspective that considers "use" as any hardware action that utilizes the resource, even if it has no effect on performance. ResGre are Gremlins that use fault injection techniques to emulate higher fault rates than currently present in today's systems. Faults can be injected through various means, including network interposition, static analysis, and code modification, or direct application notification. ResGre also includes patches to previously released LLNL codes that can counteract and react to injected failures.« less

  5. Object-oriented Geographic Information System Framework

    Energy Science and Technology Software Center (OSTI)

    2003-03-01

    JeoViewer is an intelligent object-oriented geographic information system (GIS) framework written in Java that provides transparent linkage to any object’s data, behaviors, and optimized spatial geometry representation. Tools are provided for typical GIS functionality, data ingestion, data export, and integration with other frameworks. The primary difference between Jeo Viewer and traditional GIS systems is that traditional GIS systems offer static views of geo-spatial data while JeoViewer can be dynamically coupled to models and live datamore » streams which dynamically change the state of the object which can be immediately represented in JeoViewer. Additionally, JeoViewer’s object-oriented paradigm provides a more natural representation of spatial data. A rich layer hierarchy allows arbitrary grouping of objects based on any relationship as well as the traditional GIS vertical ordering of objects. JeoViewer can run as a standalone product, extended with additional analysis functionality, or embedded in another framework.« less

  6. Knowledge Framework Implementation with Multiple Architectures - 13090

    SciTech Connect (OSTI)

    Upadhyay, H.; Lagos, L.; Quintero, W.; Shoffner, P.; DeGregory, J.

    2013-07-01

    Multiple kinds of knowledge management systems are operational in public and private enterprises, large and small organizations with a variety of business models that make the design, implementation and operation of integrated knowledge systems very difficult. In recent days, there has been a sweeping advancement in the information technology area, leading to the development of sophisticated frameworks and architectures. These platforms need to be used for the development of integrated knowledge management systems which provides a common platform for sharing knowledge across the enterprise, thereby reducing the operational inefficiencies and delivering cost savings. This paper discusses the knowledge framework and architecture that can be used for the system development and its application to real life need of nuclear industry. A case study of deactivation and decommissioning (D and D) is discussed with the Knowledge Management Information Tool platform and framework. D and D work is a high priority activity across the Department of Energy (DOE) complex. Subject matter specialists (SMS) associated with DOE sites, the Energy Facility Contractors Group (EFCOG) and the D and D community have gained extensive knowledge and experience over the years in the cleanup of the legacy waste from the Manhattan Project. To prevent the D and D knowledge and expertise from being lost over time from the evolving and aging workforce, DOE and the Applied Research Center (ARC) at Florida International University (FIU) proposed to capture and maintain this valuable information in a universally available and easily usable system. (authors)

  7. Radiation Damage in Nuclear Fuel for Advanced Burner Reactors: Modeling and Experimental Validation

    SciTech Connect (OSTI)

    Jensen, Niels Gronbech; Asta, Mark; Ozolins, Nigel Browning'Vidvuds; de Walle, Axel van; Wolverton, Christopher

    2011-12-29

    The consortium has completed its existence and we are here highlighting work and accomplishments. As outlined in the proposal, the objective of the work was to advance the theoretical understanding of advanced nuclear fuel materials (oxides) toward a comprehensive modeling strategy that incorporates the different relevant scales involved in radiation damage in oxide fuels. Approaching this we set out to investigate and develop a set of directions: 1) Fission fragment and ion trajectory studies through advanced molecular dynamics methods that allow for statistical multi-scale simulations. This work also includes an investigation of appropriate interatomic force fields useful for the energetic multi-scale phenomena of high energy collisions; 2) Studies of defect and gas bubble formation through electronic structure and Monte Carlo simulations; and 3) an experimental component for the characterization of materials such that comparisons can be obtained between theory and experiment.

  8. Site Transition Framework for Long-Term Surveillance and Maintenance...

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

    Framework for Long-Term Surveillance and Maintenance Site Transition Framework for Long-Term Surveillance and Maintenance The Site Transition Framework (STF) provides a framework ...

  9. Nuclear Safety Regulatory Framework | Department of Energy

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

    Nuclear Safety Regulatory Framework Nuclear Safety Regulatory Framework February 2012 Presentation that outlines the rules, policies and orders that comprise the Department of Energy Nuclear Safety Regulatory Framework. Nuclear Safety Regulatory Framework (438.96 KB) More Documents & Publications Summary Pamphlet, Nuclear Safety at the Department of Energy CX-014643: Categorical Exclusion Determination Notice of Violation, UChicago Argonne, LLC - WEA-2009-04

  10. Developing a Regional Recovery Framework

    SciTech Connect (OSTI)

    Lesperance, Ann M.; Olson, Jarrod; Stein, Steven L.; Clark, Rebecca; Kelly, Heather; Sheline, Jim; Tietje, Grant; Williamson, Mark; Woodcock, Jody

    2011-09-01

    Abstract A biological attack would present an unprecedented challenge for local, state, and federal agencies; the military; the private sector; and individuals on many fronts ranging from vaccination and treatment to prioritization of cleanup actions to waste disposal. To prepare the Seattle region to recover from a biological attack, the Seattle Urban Area Security Initiative (UASI) partners collaborated with military and federal agencies to develop a Regional Recovery Framework for a Biological Attack in the Seattle Urban Area. The goal was to reduce the time and resources required to recover and restore wide urban areas, military installations, and other critical infrastructure following a biological incident by providing a coordinated systems approach. Based on discussions in small workshops, tabletop exercises, and interviews with emergency response agency staff, the partners identified concepts of operation for various areas to address critical issues the region will face as recovery progresses. Key to this recovery is the recovery of the economy. Although the Framework is specific to a catastrophic, wide-area biological attack using anthrax, it was designed to be flexible and scalable so it could also serve as the recovery framework for an all-hazards approach. The Framework also served to coalesce policy questions that must be addressed for long-term recovery. These questions cover such areas as safety and health, security, financial management, waste management, legal issues, and economic development.

  11. A specialized framework for data retrieval Web applications

    SciTech Connect (OSTI)

    Jerzy Nogiec; Kelley Trombly-Freytag; Dana Walbridge

    2004-07-12

    Although many general-purpose frameworks have been developed to aid in web application development, they typically tend to be both comprehensive and complex. To address this problem, a specialized server-side Java framework designed specifically for data retrieval and visualization has been developed. The framework's focus is on maintainability and data security. The functionality is rich with features necessary for simplifying data display design, deployment, user management and application debugging, yet the scope is deliberately kept limited to allow for easy comprehension and rapid application development. The system clearly decouples the application processing and visualization, which in turn allows for clean separation of layout and processing development. Duplication of standard web page features such as toolbars and navigational aids is therefore eliminated. The framework employs the popular Model-View-Controller (MVC) architecture, but it also uses the filter mechanism for several of its base functionalities, which permits easy extension of the provided core functionality of the system.

  12. Sandia National Laboratories: Laboratories' Strategic Framework

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

    Strategic Framework Vision, Mission, and Values Strategic Framework Mission Areas Laboratories Foundation Strategic Objectives and Crosscuts About Strategic Framework strategic framework Sandia continues to be engaged in the significant demands of the nation's nuclear weapons modernization program while conducting a whole range of activities in broader national security. The Laboratories' strategic framework drives strategic decisions about the totality of our work and has positioned our

  13. Framework for Address Cooperative Extended Transactions

    Energy Science and Technology Software Center (OSTI)

    1997-12-01

    The Framework for Addressing Cooperative Extended Transactions (FACET) is an object-oriented software framework for building models of complex, cooperative behaviors of agents. it can be used to implement simulation models of societal processes such as the complex interplay of participating individuals and organizations engaged in multiple concurrent transactions in pursuit of their various goals. These transactions can be patterned on, for example, clinical guidelines and procedures, business practices, government and corporate policies, etc. FACET canmore » also address other complex behaviors such as biological life cycles or manufacturing processes. FACET includes generic software objects representing the fundamental classes of agent -- Person and Organization - with mechanisms for resource management, including resolution of conflicting requests for participation and/or use of the agent's resources. The FACET infrastructure supports stochastic behavioral elements and coping mechanisms by which specified special conditions and events can cause an active cooperative process to be preempted, diverting the participants onto appropriate alternative behavioral pathways.« less

  14. EFFECTS OF PORE STRUCTURE CHANGE AND MULTI-SCALE HETEROGENEITY...

    Office of Scientific and Technical Information (OSTI)

    As a whole, this research generated a better understanding of reactive transport in porous media, and resulted in more accurate methods for reaction rate upscaling and improved ...

  15. The Radiative Properties of Small Clouds: Multi-Scale Observations...

    Office of Scientific and Technical Information (OSTI)

    characterize shallow clouds and the role of aerosol in modifying their radiative effects. ... Sponsoring Org: USDOE Country of Publication: United States Language: English Subject: 54 ...

  16. Multi-scale Characterization of Improved Algae Strains

    SciTech Connect (OSTI)

    Dale, Taraka T.

    2015-04-01

    This report relays the important role biofuels such as algae could have in the energy market. The report cites that problem of crude oil becoming less abundant while the demand for energy continues to rise. There are many benefits of producing energy with biofuels such as fewer carbon emissions as well as less land area to produce the same amount of energy compared to other sources of renewable fuels. One challenge that faces biofuels right now is the cost to produce it is high.

  17. Multi-Scale Simulations Solve a Plasma Turbulence Mystery

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

    period are helping physicists better understand what influences the behavior of the plasma turbulence that is driven by the intense heating necessary to create fusion energy. ...

  18. Cryptic Faulting and Multi-Scale Geothermal Fluid Connections...

    Open Energy Info (EERE)

    at least in this region of the Great Basin is primarily a modern feature. Authors Philip E. Wannamaker, William M. Doerner and Derrick P. Hasterok Editor NA Conference...

  19. Multi-scale simulation of radiation damage accumulation and subsequent...

    Office of Scientific and Technical Information (OSTI)

    A hierarchical methodology is introduced to predict the ... show a good match to experimental hardening data over a ... Publisher: IOP Publishing Research Org: Sandia National ...

  20. SUSTAINABLE MANUFACTURING VIA MULTI-SCALE PHYSICS-BASED PROCESS...

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

    build, and commissioning of a RApid Freeform sheet metal Forming Technology (RAFFT) that eliminates stamping and forming dies that will enable rapid prototyping for vehicle ...

  1. Sustainable Manufacturing via Multi-Scale Physics-Based Process...

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

    ... of technology into commercially available software and services Automotive TWS Customers Power Systems Impact and Metrics Metrics: Correlation (error %) with ...

  2. SCALING AN URBAN EMERGENCY EVACUATION FRAMEWORK: CHALLENGES AND PRACTICES

    SciTech Connect (OSTI)

    Karthik, Rajasekar; Lu, Wei

    2014-01-01

    Critical infrastructure disruption, caused by severe weather events, natural disasters, terrorist attacks, etc., has significant impacts on urban transportation systems. We built a computational framework to simulate urban transportation systems under critical infrastructure disruption in order to aid real-time emergency evacuation. This framework will use large scale datasets to provide a scalable tool for emergency planning and management. Our framework, World-Wide Emergency Evacuation (WWEE), integrates population distribution and urban infrastructure networks to model travel demand in emergency situations at global level. Also, a computational model of agent-based traffic simulation is used to provide an optimal evacuation plan for traffic operation purpose [1]. In addition, our framework provides a web-based high resolution visualization tool for emergency evacuation modelers and practitioners. We have successfully tested our framework with scenarios in both United States (Alexandria, VA) and Europe (Berlin, Germany) [2]. However, there are still some major drawbacks for scaling this framework to handle big data workloads in real time. On our back-end, lack of proper infrastructure limits us in ability to process large amounts of data, run the simulation efficiently and quickly, and provide fast retrieval and serving of data. On the front-end, the visualization performance of microscopic evacuation results is still not efficient enough due to high volume data communication between server and client. We are addressing these drawbacks by using cloud computing and next-generation web technologies, namely Node.js, NoSQL, WebGL, Open Layers 3 and HTML5 technologies. We will describe briefly about each one and how we are using and leveraging these technologies to provide an efficient tool for emergency management organizations. Our early experimentation demonstrates that using above technologies is a promising approach to build a scalable and high performance urban

  3. Gas adsorption on metal-organic frameworks

    DOE Patents [OSTI]

    Willis, Richard R.; Low, John J. , Faheem, Syed A.; Benin, Annabelle I.; Snurr, Randall Q.; Yazaydin, Ahmet Ozgur

    2012-07-24

    The present invention involves the use of certain metal organic frameworks that have been treated with water or another metal titrant in the storage of carbon dioxide. The capacity of these frameworks is significantly increased through this treatment.

  4. Framework Topic Briefing: Direct Feed LAW

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

    February 13, 2014 Framework Topic Briefing: Direct Feed LAW Next steps: Put Dick's handouts on SharePoint * Continue Framework topic briefing series Page 1 System Plan 7 Next ...

  5. A Simple Demonstration of Concrete Structural Health Monitoring Framework

    SciTech Connect (OSTI)

    Mahadevan, Sankaran; Agarwal, Vivek; Cai, Guowei; Nath, Paromita; Bao, Yanqing; Bru Brea, Jose Maria; Koester, David; Adams, Douglas; Kosson, David

    2015-03-01

    Assessment and management of aging concrete structures in nuclear power plants require a more systematic approach than simple reliance on existing code margins of safety. Structural health monitoring of concrete structures aims to understand the current health condition of a structure based on heterogeneous measurements to produce high confidence actionable information regarding structural integrity that supports operational and maintenance decisions. This ongoing research project is seeking to develop a probabilistic framework for health diagnosis and prognosis of aging concrete structures in a nuclear power plant subjected to physical, chemical, environment, and mechanical degradation. The proposed framework consists of four elements—damage modeling, monitoring, data analytics, and uncertainty quantification. This report describes a proof-of-concept example on a small concrete slab subjected to a freeze-thaw experiment that explores techniques in each of the four elements of the framework and their integration. An experimental set-up at Vanderbilt University’s Laboratory for Systems Integrity and Reliability is used to research effective combination of full-field techniques that include infrared thermography, digital image correlation, and ultrasonic measurement. The measured data are linked to the probabilistic framework: the thermography, digital image correlation data, and ultrasonic measurement data are used for Bayesian calibration of model parameters, for diagnosis of damage, and for prognosis of future damage. The proof-of-concept demonstration presented in this report highlights the significance of each element of the framework and their integration.

  6. Threat Analysis Framework | Department of Energy

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

    Threat Analysis Framework Threat Analysis Framework The need to protect national critical infrastructure has led to the development of a threat analysis framework. The threat analysis framework can be used to identify the elements required to quantify threats against critical infrastructure assets and provide a means of distributing actionable threat information to critical infrastructure entities for the protection of infrastructure assets. This document identifies and describes five key

  7. Energy Sector Cybersecurity Framework Implementation Guidance | Department

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

    of Energy Cybersecurity Framework Implementation Guidance Energy Sector Cybersecurity Framework Implementation Guidance On January 8, 2015, the Energy Department released guidance to help the energy sector establish or align existing cybersecurity risk management programs to meet the objectives of the Cybersecurity Framework released by the National Institutes of Standards and Technology (NIST) in February 2014. The voluntary Cybersecurity Framework consists of standards, guidelines, and

  8. Threat Analysis Framework | Department of Energy

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

    Threat Analysis Framework Threat Analysis Framework The need to protect national critical infrastructure has led to the development of a threat analysis framework. The threat analysis framework can be used to identify the elements required to quantify threats against critical infrastructure assets and provide a means of distributing actionable threat information to critical infrastructure entities for the protection of infrastructure assets. This document identifies and describes five key

  9. Multiscale modeling for fluid transport in nanosystems.

    SciTech Connect (OSTI)

    Lee, Jonathan W.; Jones, Reese E.; Mandadapu, Kranthi Kiran; Templeton, Jeremy Alan; Zimmerman, Jonathan A.

    2013-09-01

    Atomistic-scale behavior drives performance in many micro- and nano-fluidic systems, such as mircrofludic mixers and electrical energy storage devices. Bringing this information into the traditionally continuum models used for engineering analysis has proved challenging. This work describes one such approach to address this issue by developing atomistic-to-continuum multi scale and multi physics methods to enable molecular dynamics (MD) representations of atoms to incorporated into continuum simulations. Coupling is achieved by imposing constraints based on fluxes of conserved quantities between the two regions described by one of these models. The impact of electric fields and surface charges are also critical, hence, methodologies to extend finite-element (FE) MD electric field solvers have been derived to account for these effects. Finally, the continuum description can have inconsistencies with the coarse-grained MD dynamics, so FE equations based on MD statistics were derived to facilitate the multi scale coupling. Examples are shown relevant to nanofluidic systems, such as pore flow, Couette flow, and electric double layer.

  10. A FRAMEWORK TO DESIGN AND OPTIMIZE CHEMICAL FLOODING PROCESSES

    SciTech Connect (OSTI)

    Mojdeh Delshad; Gary A. Pope; Kamy Sepehrnoori

    2005-07-01

    The goal of this proposed research is to provide an efficient and user friendly simulation framework for screening and optimizing chemical/microbial enhanced oil recovery processes. The framework will include (1) a user friendly interface to identify the variables that have the most impact on oil recovery using the concept of experimental design and response surface maps, (2) UTCHEM reservoir simulator to perform the numerical simulations, and (3) an economic model that automatically imports the simulation production data to evaluate the profitability of a particular design. Such a reservoir simulation framework is not currently available to the oil industry. The objectives of Task 1 are to develop three primary modules representing reservoir, chemical, and well data. The modules will be interfaced with an already available experimental design model. The objective of the Task 2 is to incorporate UTCHEM reservoir simulator and the modules with the strategic variables and developing the response surface maps to identify the significant variables from each module. The objective of the Task 3 is to develop the economic model designed specifically for the chemical processes targeted in this proposal and interface the economic model with UTCHEM production output. Task 4 is on the validation of the framework and performing simulations of oil reservoirs to screen, design and optimize the chemical processes.

  11. A FRAMEWORK TO DESIGN AND OPTIMIZE CHEMICAL FLOODING PROCESSES

    SciTech Connect (OSTI)

    Mojdeh Delshad; Gary A. Pope; Kamy Sepehrnoori

    2004-11-01

    The goal of this proposed research is to provide an efficient and user friendly simulation framework for screening and optimizing chemical/microbial enhanced oil recovery processes. The framework will include (1) a user friendly interface to identify the variables that have the most impact on oil recovery using the concept of experimental design and response surface maps, (2) UTCHEM reservoir simulator to perform the numerical simulations, and (3) an economic model that automatically imports the simulation production data to evaluate the profitability of a particular design. Such a reservoir simulation framework is not currently available to the oil industry. The objectives of Task 1 are to develop three primary modules representing reservoir, chemical, and well data. The modules will be interfaced with an already available experimental design model. The objective of the Task 2 is to incorporate UTCHEM reservoir simulator and the modules with the strategic variables and developing the response surface maps to identify the significant variables from each module. The objective of the Task 3 is to develop the economic model designed specifically for the chemical processes targeted in this proposal and interface the economic model with UTCHEM production output. Task 4 is on the validation of the framework and performing simulations of oil reservoirs to screen, design and optimize the chemical processes.

  12. A Framework to Design and Optimize Chemical Flooding Processes

    SciTech Connect (OSTI)

    Mojdeh Delshad; Gary A. Pope; Kamy Sepehrnoori

    2006-08-31

    The goal of this proposed research is to provide an efficient and user friendly simulation framework for screening and optimizing chemical/microbial enhanced oil recovery processes. The framework will include (1) a user friendly interface to identify the variables that have the most impact on oil recovery using the concept of experimental design and response surface maps, (2) UTCHEM reservoir simulator to perform the numerical simulations, and (3) an economic model that automatically imports the simulation production data to evaluate the profitability of a particular design. Such a reservoir simulation framework is not currently available to the oil industry. The objectives of Task 1 are to develop three primary modules representing reservoir, chemical, and well data. The modules will be interfaced with an already available experimental design model. The objective of the Task 2 is to incorporate UTCHEM reservoir simulator and the modules with the strategic variables and developing the response surface maps to identify the significant variables from each module. The objective of the Task 3 is to develop the economic model designed specifically for the chemical processes targeted in this proposal and interface the economic model with UTCHEM production output. Task 4 is on the validation of the framework and performing simulations of oil reservoirs to screen, design and optimize the chemical processes.

  13. Energy Sector Cybersecurity Framework Implementation Guidance

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

    JANUARY 2015 ENERGY SECTOR CYBERSECURITY FRAMEWORK IMPLEMENTATION GUIDANCE U.S. DEPARTMENT OF ENERGY OFFICE OF ELECTRICITY DELIVERY AND ENERGY RELIABILITY Energy Sector Cybersecurity Framework Implementation Guidance │ Table of Contents TABLE OF CONTENTS 1. Introduction .............................................................................................................................................. 1 2. Preparing for Framework Implementation

  14. BOA: Framework for automated builds

    SciTech Connect (OSTI)

    N. Ratnikova et al.

    2003-09-30

    Managing large-scale software products is a complex software engineering task. The automation of the software development, release and distribution process is most beneficial in the large collaborations, where the big number of developers, multiple platforms and distributed environment are typical factors. This paper describes Build and Output Analyzer framework and its components that have been developed in CMS to facilitate software maintenance and improve software quality. The system allows to generate, control and analyze various types of automated software builds and tests, such as regular rebuilds of the development code, software integration for releases and installation of the existing versions.

  15. Framework for Network Co-Simulation

    Energy Science and Technology Software Center (OSTI)

    2014-01-09

    The Framework for Network Co-Simulation (FNCS) uses a federated approach to integrate simulations which may have differing time scales. Special consideration is given to integration with a communication network simulation such that inter-simulation messages may be optionally routed through and delayed by such a simulation. In addition, FNCS uses novel time synchronization algorithms to accelerate co-simulation including the application of speculative multithreading. FNCS accomplishes all of these improvements with minimal end user intervention. Simulations canmore » be integrated using FNCS while maintaining their original model input files simply by linking with the FNCS library and making appropriate calls into the FNCS API.« less

  16. Framework Application for Core-Edge Transport Simulations

    Energy Science and Technology Software Center (OSTI)

    2007-06-13

    FACETS is a whole-device model for magnetic-fusion experiments (including ITER) combining physics effects from sources & sinks, wall effects, edge effects, and core effects in an advanced parallel framework which manages allocation of parallel resources, performs runtime performance analysis, and provides tools for interactive steering and visualization. FACETS will be used by fusion researchers to design experimental campaigns, predict and model fusion experimental phenomena, and design and optimize future machines.

  17. In silico screening of metal-organic frameworks in separation...

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

    frameworks in separation applications Abstract: Porous materials such as metal-organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) offer considerable...

  18. The OME Framework for genome-scale systems biology

    SciTech Connect (OSTI)

    Palsson, Bernhard O.; Ebrahim, Ali; Federowicz, Steve

    2014-12-19

    The life sciences are undergoing continuous and accelerating integration with computational and engineering sciences. The biology that many in the field have been trained on may be hardly recognizable in ten to twenty years. One of the major drivers for this transformation is the blistering pace of advancements in DNA sequencing and synthesis. These advances have resulted in unprecedented amounts of new data, information, and knowledge. Many software tools have been developed to deal with aspects of this transformation and each is sorely needed [1-3]. However, few of these tools have been forced to deal with the full complexity of genome-scale models along with high throughput genome- scale data. This particular situation represents a unique challenge, as it is simultaneously necessary to deal with the vast breadth of genome-scale models and the dizzying depth of high-throughput datasets. It has been observed time and again that as the pace of data generation continues to accelerate, the pace of analysis significantly lags behind [4]. It is also evident that, given the plethora of databases and software efforts [5-12], it is still a significant challenge to work with genome-scale metabolic models, let alone next-generation whole cell models [13-15]. We work at the forefront of model creation and systems scale data generation [16-18]. The OME Framework was borne out of a practical need to enable genome-scale modeling and data analysis under a unified framework to drive the next generation of genome-scale biological models. Here we present the OME Framework. It exists as a set of Python classes. However, we want to emphasize the importance of the underlying design as an addition to the discussions on specifications of a digital cell. A great deal of work and valuable progress has been made by a number of communities [13, 19-24] towards interchange formats and implementations designed to achieve similar goals. While many software tools exist for handling genome

  19. A surety engineering framework to reduce cognitive systems risks.

    SciTech Connect (OSTI)

    Caudell, Thomas P.; Peercy, David Eugene; Caldera, Eva O.; Shaneyfelt, Wendy L.

    2008-12-01

    Cognitive science research investigates the advancement of human cognition and neuroscience capabilities. Addressing risks associated with these advancements can counter potential program failures, legal and ethical issues, constraints to scientific research, and product vulnerabilities. Survey results, focus group discussions, cognitive science experts, and surety researchers concur technical risks exist that could impact cognitive science research in areas such as medicine, privacy, human enhancement, law and policy, military applications, and national security (SAND2006-6895). This SAND report documents a surety engineering framework and a process for identifying cognitive system technical, ethical, legal and societal risks and applying appropriate surety methods to reduce such risks. The framework consists of several models: Specification, Design, Evaluation, Risk, and Maturity. Two detailed case studies are included to illustrate the use of the process and framework. Several Appendices provide detailed information on existing cognitive system architectures; ethical, legal, and societal risk research; surety methods and technologies; and educing information research with a case study vignette. The process and framework provide a model for how cognitive systems research and full-scale product development can apply surety engineering to reduce perceived and actual risks.

  20. Initial Risk Analysis and Decision Making Framework

    SciTech Connect (OSTI)

    Engel, David W.

    2012-02-01

    Commercialization of new carbon capture simulation initiative (CCSI) technology will include two key elements of risk management, namely, technical risk (will process and plant performance be effective, safe, and reliable) and enterprise risk (can project losses and costs be controlled within the constraints of market demand to maintain profitability and investor confidence). Both of these elements of risk are incorporated into the risk analysis subtask of Task 7. Thus far, this subtask has developed a prototype demonstration tool that quantifies risk based on the expected profitability of expenditures when retrofitting carbon capture technology on a stylized 650 MW pulverized coal electric power generator. The prototype is based on the selection of specific technical and financial factors believed to be important determinants of the expected profitability of carbon capture, subject to uncertainty. The uncertainty surrounding the technical performance and financial variables selected thus far is propagated in a model that calculates the expected profitability of investments in carbon capture and measures risk in terms of variability in expected net returns from these investments. Given the preliminary nature of the results of this prototype, additional work is required to expand the scope of the model to include additional risk factors, additional information on extant and proposed risk factors, the results of a qualitative risk factor elicitation process, and feedback from utilities and other interested parties involved in the carbon capture project. Additional information on proposed distributions of these risk factors will be integrated into a commercial implementation framework for the purpose of a comparative technology investment analysis.

  1. Decision Support Tool: Integrated REDD+ accounting frameworks...

    Open Energy Info (EERE)

    Decision Support Tool: Integrated REDD+ accounting frameworks: Nested national approaches Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Decision Support Tool:...

  2. Gas sensor incorporating a porous framework

    DOE Patents [OSTI]

    Yaghi, Omar M.; Czaja, Alexander U.; Wang, Bo; Furukawa, Hiroyasu; Galatsis, Kosmas; Wang, Kang L.

    2013-07-09

    The disclosure provides sensor for gas sensing including CO.sub.2 gas sensors comprising a porous framework sensing area for binding an analyte gas.

  3. Gas sensor incorporating a porous framework

    DOE Patents [OSTI]

    Yaghi, Omar M; Czaja, Alexander U; Wang, Bo; Galatsis, Kosmas; Wang, Kang L; Furukawa, Hiroyasu

    2014-05-27

    The disclosure provides sensor for gas sensing including CO.sub.2 gas sensors comprising a porous framework sensing area for binding an analyte gas.

  4. Preparation of metal-catecholate frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M.; Gandara-Barragan, Felipe; Lu, Zheng; Wan, Shun

    2014-06-03

    The disclosure provides for metal catecholate frameworks, and methods of use thereof, including gas separation, gas storage, catalysis, tunable conductors, supercapacitors, and sensors.

  5. Hanford Site Cleanup Completion Framework - Hanford Site

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

    Plan Single-Shell Tank Evaluations Deep Vadose Zone 100-F RIFS Sitewide Probabilistic Seismic Hazard Analysis Environmental Hanford Site Cleanup Completion Framework Email Email...

  6. Energy Sector Cybersecurity Framework Implementation Guidance...

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

    In February 2014, the National Institute of Standards and Technology (NIST) released a Cybersecurity Framework. DOE has collaborated with private sector stakeholders through the ...

  7. Energy Sector Cybersecurity Framework Implementation Guidance

    Broader source: Energy.gov (indexed) [DOE]

    JANUARY 2015 ENERGY SECTOR CYBERSECURITY FRAMEWORK IMPLEMENTATION GUIDANCE U.S. DEPARTMENT OF ENERGY OFFICE OF ELECTRICITY DELIVERY AND ENERGY RELIABILITY Energy Sector ...

  8. Energy Sector Cybersecurity Framework Implementation Guidance...

    Broader source: Energy.gov (indexed) [DOE]

    Department released guidance to help the energy sector establish or align existing cybersecurity risk management programs to meet the objectives of the Cybersecurity Framework...

  9. Draft Energy Sector Cybersecurity Framework Implementation Guidance...

    Broader source: Energy.gov (indexed) [DOE]

    in the Federal Register, inviting the public to comment on DOE's Energy Sector Cybersecurity Framework Implementation Guidance. Comments must be received on or before October...

  10. Energy Sector Cybersecurity Framework Implementation Guidance...

    Broader source: Energy.gov (indexed) [DOE]

    invites public comment on a draft of the Energy Sector Cybersecurity Framework Implementation Guidance. Comments must be received on or before October 14, 2014. The draft document...

  11. Interpenetration control in metal-organic frameworks for functional...

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

    Interpenetration control in metal-organic frameworks for functional applications Previous ... gas uptake capabilities and catalysis) caused by framework interpenetration. ...

  12. Please join us for a triple-header seminar organized around Modeling RNA

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

    and Protein/RNA Complexes | Stanford Synchrotron Radiation Lightsource Please join us for a triple-header seminar organized around Modeling RNA and Protein/RNA Complexes Tuesday, November 13, 2012 - 11:15am SSRL, Bldg. 137-322 Speakers: Julie Bernauer, Debanu Das & Dimitar Pachov Program Description: 11:15-11:45 Julie Bernauer (INRIA AMIB Bioinfo) Multi-scale modeling for RNA structures: a challenge 11:45-12:00 Debanu Das (SSRL JSCG) Progress on HT-SB of Protein/Nucleic Acid complexes at

  13. Development of long-term performance models for radioactive waste forms

    SciTech Connect (OSTI)

    Bacon, Diana H.; Pierce, Eric M.

    2011-03-22

    The long-term performance of solid radioactive waste is measured by the release rate of radionuclides into the environment, which depends on corrosion or weathering rates of the solid waste form. The reactions involved depend on the characteristics of the solid matrix containing the radioactive waste, the radionuclides of interest, and their interaction with surrounding geologic materials. This chapter describes thermo-hydro-mechanical and reactive transport models related to the long-term performance of solid radioactive waste forms, including metal, ceramic, glass, steam reformer and cement. Future trends involving Monte-Carlo simulations and coupled/multi-scale process modeling are also discussed.

  14. Demand Response Valuation Frameworks Paper

    SciTech Connect (OSTI)

    Heffner, Grayson

    2009-02-01

    While there is general agreement that demand response (DR) is a valued component in a utility resource plan, there is a lack of consensus regarding how to value DR. Establishing the value of DR is a prerequisite to determining how much and what types of DR should be implemented, to which customers DR should be targeted, and a key determinant that drives the development of economically viable DR consumer technology. Most approaches for quantifying the value of DR focus on changes in utility system revenue requirements based on resource plans with and without DR. This ''utility centric'' approach does not assign any value to DR impacts that lower energy and capacity prices, improve reliability, lower system and network operating costs, produce better air quality, and provide improved customer choice and control. Proper valuation of these benefits requires a different basis for monetization. The review concludes that no single methodology today adequately captures the wide range of benefits and value potentially attributed to DR. To provide a more comprehensive valuation approach, current methods such as the Standard Practice Method (SPM) will most likely have to be supplemented with one or more alternative benefit-valuation approaches. This report provides an updated perspective on the DR valuation framework. It includes an introduction and four chapters that address the key elements of demand response valuation, a comprehensive literature review, and specific research recommendations.

  15. A Framework for Comparative Assessments of Energy Efficiency Policy Measures

    SciTech Connect (OSTI)

    Blum, Helcio; Atkinson, Barbara; Lekov, Alex

    2011-05-24

    When policy makers propose new policies, there is a need to assess the costs and benefits of the proposed policy measures, to compare them to existing and alternative policies, and to rank them according to their effectiveness. In the case of equipment energy efficiency regulations, comparing the effects of a range of alternative policy measures requires evaluating their effects on consumers budgets, on national energy consumption and economics, and on the environment. Such an approach should be able to represent in a single framework the particularities of each policy measure and provide comparable results. This report presents an integrated methodological framework to assess prospectively the energy, economic, and environmental impacts of energy efficiency policy measures. The framework builds on the premise that the comparative assessment of energy efficiency policy measures should (a) rely on a common set of primary data and parameters, (b) follow a single functional approach to estimate the energy, economic, and emissions savings resulting from each assessed measure, and (c) present results through a set of comparable indicators. This framework elaborates on models that the U.S. Department of Energy (DOE) has used in support of its rulemakings on mandatory energy efficiency standards. In addition to a rigorous analysis of the impacts of mandatory standards, DOE compares the projected results of alternative policy measures to those projected to be achieved by the standards. The framework extends such an approach to provide a broad, generic methodology, with no geographic or sectoral limitations, that is useful for evaluating any type of equipment energy efficiency market intervention. The report concludes with a demonstration of how to use the framework to compare the impacts estimated for twelve policy measures focusing on increasing the energy efficiency of gas furnaces in the United States.

  16. NREL: dGen: Distributed Generation Market Demand Model - Model...

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

    All technologies modeled within the dGen framework leverage a core database of highly resolved geospatial information and share algorithms for modeling DER economics, customer ...

  17. Towards A Topological Framework for Integrating Semantic Information Sources

    SciTech Connect (OSTI)

    Joslyn, Cliff A.; Hogan, Emilie A.; Robinson, Michael

    2014-09-07

    In this position paper we argue for the role that topological modeling principles can play in providing a framework for sensor integration. While used successfully in standard (quantitative) sensors, we are developing this methodology in new directions to make it appropriate specifically for semantic information sources, including keyterms, ontology terms, and other general Boolean, categorical, ordinal, and partially-ordered data types. We illustrate the basics of the methodology in an extended use case/example, and discuss path forward.

  18. Cyber Security Research Frameworks For Coevolutionary Network Defense

    SciTech Connect (OSTI)

    Rush, George D.; Tauritz, Daniel Remy

    2015-12-03

    Several architectures have been created for developing and testing systems used in network security, but most are meant to provide a platform for running cyber security experiments as opposed to automating experiment processes. In the first paper, we propose a framework termed Distributed Cyber Security Automation Framework for Experiments (DCAFE) that enables experiment automation and control in a distributed environment. Predictive analysis of adversaries is another thorny issue in cyber security. Game theory can be used to mathematically analyze adversary models, but its scalability limitations restrict its use. Computational game theory allows us to scale classical game theory to larger, more complex systems. In the second paper, we propose a framework termed Coevolutionary Agent-based Network Defense Lightweight Event System (CANDLES) that can coevolve attacker and defender agent strategies and capabilities and evaluate potential solutions with a custom network defense simulation. The third paper is a continuation of the CANDLES project in which we rewrote key parts of the framework. Attackers and defenders have been redesigned to evolve pure strategy, and a new network security simulation is devised which specifies network architecture and adds a temporal aspect. We also add a hill climber algorithm to evaluate the search space and justify the use of a coevolutionary algorithm.

  19. A GIS-based Adaptive Management Decision Support System to Develop a Multi-Objective Framework: A case study utilizing GIS technologies and physically-based models to archieve improved decision making for site management.

    SciTech Connect (OSTI)

    Coleman, Andre M.; Wigmosta, Mark S.; Lane, Leonard J.; Tagestad, Jerry D.; Roberts, Damon

    2008-06-26

    The notion of Adaptive Management (AM) allows for the realization and adjustment of management practices in response to elements of uncertainty. In terms of natural resource management, this will typically integrate monitoring, databases, simulation modeling, decision theory, and expert judgment to evaluate management alternatives and adapt them as necessary to continually improve the natural resource condition as defined by the stakeholders. Natural resource management scenarios can often be expressed, viewed, and understood as a spatial and temporal problem. The integration of Geographic Information System (GIS) technologies and physically-based models provide an effective state-of-the-art solution for deriving, understanding, and applying AM scenarios for land use and remediation. A recently developed GIS-based adaptive management decision support system is presented for the U.S. Department of Defense Yakima Training Center near Yakima, Washington.

  20. Data Assimilation Tools for CO2 Reservoir Model Development – A Review of Key Data Types, Analyses, and Selected Software

    SciTech Connect (OSTI)

    Rockhold, Mark L.; Sullivan, E. C.; Murray, Christopher J.; Last, George V.; Black, Gary D.

    2009-09-30

    Pacific Northwest National Laboratory (PNNL) has embarked on an initiative to develop world-class capabilities for performing experimental and computational analyses associated with geologic sequestration of carbon dioxide. The ultimate goal of this initiative is to provide science-based solutions for helping to mitigate the adverse effects of greenhouse gas emissions. This Laboratory-Directed Research and Development (LDRD) initiative currently has two primary focus areas—advanced experimental methods and computational analysis. The experimental methods focus area involves the development of new experimental capabilities, supported in part by the U.S. Department of Energy’s (DOE) Environmental Molecular Science Laboratory (EMSL) housed at PNNL, for quantifying mineral reaction kinetics with CO2 under high temperature and pressure (supercritical) conditions. The computational analysis focus area involves numerical simulation of coupled, multi-scale processes associated with CO2 sequestration in geologic media, and the development of software to facilitate building and parameterizing conceptual and numerical models of subsurface reservoirs that represent geologic repositories for injected CO2. This report describes work in support of the computational analysis focus area. The computational analysis focus area currently consists of several collaborative research projects. These are all geared towards the development and application of conceptual and numerical models for geologic sequestration of CO2. The software being developed for this focus area is referred to as the Geologic Sequestration Software Suite or GS3. A wiki-based software framework is being developed to support GS3. This report summarizes work performed in FY09 on one of the LDRD projects in the computational analysis focus area. The title of this project is Data Assimilation Tools for CO2 Reservoir Model Development. Some key objectives of this project in FY09 were to assess the current state

  1. Nitrate contamination of groundwater: A conceptual management framework

    SciTech Connect (OSTI)

    Almasri, Mohammad N. . E-mail: mnmasri@najah.edu

    2007-04-15

    In many countries, public concern over the deterioration of groundwater quality from nitrate contamination has grown significantly in recent years. This concern has focused increasingly on anthropogenic sources as the potential cause of the problem. Evidence indicates that the nitrate (NO{sub 3}) levels routinely exceed the maximum contaminant level (MCL) of 10 mg/l NO{sub 3}-N in many aquifer systems that underlie agriculture-dominated watersheds. Degradation of groundwater quality due to nitrate pollution along with the increasing demand for potable water has motivated the adoption of restoration actions of the contaminated aquifers. Restoration efforts have intensified the dire need for developing protection alternatives and management options such that the ultimate nitrate concentrations at the critical receptors are below the MCL. This paper presents a general conceptual framework for the management of groundwater contamination from nitrate. The management framework utilizes models of nitrate fate and transport in the unsaturated and saturated zones to simulate nitrate concentration at the critical receptors. To study the impact of different management options considering both environmental and economic aspects, the proposed framework incorporates a component of a multi-criteria decision analysis. To enhance spatiality in model development along with the management options, the utilization of a land use map is depicted for the allocation and computation of on-ground nitrogen loadings from the different sources.

  2. Impact Evaluation Framework for Technology Deployment Programs 2007 |

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

    Department of Energy Framework for Technology Deployment Programs 2007 Impact Evaluation Framework for Technology Deployment Programs 2007 Impact Evaluation Framework for Technology Deployment Programs: An approach for quantifying retrospective energy savings, clean energy advances, and market effects. Impact Evaluation Framework for Technology Deployment Programs (4.06 MB) More Documents & Publications Impact Evaluation Framework for Technology Deployment Programs: An Overview and

  3. Goals Framework — 2016 BTO Peer Review

    Broader source: Energy.gov [DOE]

    This presentation at the 2016 Peer Review provided an overview of the Building Technologies Office’s Goals Framework. Through robust feedback, the BTO Program Peer Review enhances existing efforts and improves future designs.

  4. Enterprise Risk Management (ERM) Framework for Directives

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

    2012-09-30

    Explains the new ERM framework for developing, revising, and reviewing directives. This memo directs the Office of Management to institutionalize ERM into the directives process no later than September 30, 2012.

  5. Framework Application for Core Edge Transport Simulation (FACETS)

    SciTech Connect (OSTI)

    Dr. Allen D. Malony; Dr. Sameer S. Shende; Dr. Kevin A. Huck; Mr. Alan Morris, and Mr. Wyatt Spear

    2012-03-14

    The goal of the FACETS project (Framework Application for Core-Edge Transport Simulations) was to provide a multiphysics, parallel framework application (FACETS) that will enable whole-device modeling for the U.S. fusion program, to provide the modeling infrastructure needed for ITER, the next step fusion confinement device. Through use of modern computational methods, including component technology and object oriented design, FACETS is able to switch from one model to another for a given aspect of the physics in a flexible manner. This enables use of simplified models for rapid turnaround or high-fidelity models that can take advantage of the largest supercomputer hardware. FACETS does so in a heterogeneous parallel context, where different parts of the application execute in parallel by utilizing task farming, domain decomposition, and/or pipelining as needed and applicable. ParaTools, Inc. was tasked with supporting the performance analysis and tuning of the FACETS components and framework in order to achieve the parallel scaling goals of the project. The TAU Performance System® was used for instrumentation, measurement, archiving, and profile / tracing analysis. ParaTools, Inc. also assisted in FACETS performance engineering efforts. Through the use of the TAU Performance System, ParaTools provided instrumentation, measurement, analysis and archival support for the FACETS project. Performance optimization of key components has yielded significant performance speedups. TAU was integrated into the FACETS build for both the full coupled application and the UEDGE component. The performance database provided archival storage of the performance regression testing data generated by the project, and helped to track improvements in the software development.

  6. A framework for the assessment of severe accident management strategies

    SciTech Connect (OSTI)

    Kastenberg, W.E.; Apostolakis, G.; Dhir, V.K.

    1993-09-01

    Severe accident management can be defined as the use of existing and/or altemative resources, systems and actors to prevent or mitigate a core-melt accident. For each accident sequence and each combination of severe accident management strategies, there may be several options available to the operator, and each involves phenomenological and operational considerations regarding uncertainty. Operational uncertainties include operator, system and instrumentation behavior during an accident. A framework based on decision trees and influence diagrams has been developed which incorporates such criteria as feasibility, effectiveness, and adverse effects, for evaluating potential severe accident management strategies. The framework is also capable of propagating both data and model uncertainty. It is applied to several potential strategies including PWR cavity flooding, BWR drywell flooding, PWR depressurization and PWR feed and bleed.

  7. An Optimization Framework for Dynamic Hybrid Energy Systems

    SciTech Connect (OSTI)

    Wenbo Du; Humberto E Garcia; Christiaan J.J. Paredis

    2014-03-01

    A computational framework for the efficient analysis and optimization of dynamic hybrid energy systems (HES) is developed. A microgrid system with multiple inputs and multiple outputs (MIMO) is modeled using the Modelica language in the Dymola environment. The optimization loop is implemented in MATLAB, with the FMI Toolbox serving as the interface between the computational platforms. Two characteristic optimization problems are selected to demonstrate the methodology and gain insight into the system performance. The first is an unconstrained optimization problem that optimizes the dynamic properties of the battery, reactor and generator to minimize variability in the HES. The second problem takes operating and capital costs into consideration by imposing linear and nonlinear constraints on the design variables. The preliminary optimization results obtained in this study provide an essential step towards the development of a comprehensive framework for designing HES.

  8. Secure Policy-Based Configuration Framework (PBCONF)

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

    Policy-Based Configuration Framework (PBCONF) Interoperable, open-source framework for secure remote configuration of modern and legacy devices Background Energy delivery devices are dispersed throughout the electric grid and are an integral part of real-time power transmission and distribution. As today's cyber threats continue to advance, ensuring the security and resiliency of these digital devices is critical to ensuring the continuous delivery of power to consumers. Incorrect or

  9. Status report on SHARP coupling framework.

    SciTech Connect (OSTI)

    Caceres, A.; Tautges, T. J.; Lottes, J.; Fischer, P.; Rabiti, C.; Smith, M. A.; Siegel, A.; Yang, W. S.; Palmiotti, G.

    2008-05-30

    This report presents the software engineering effort under way at ANL towards a comprehensive integrated computational framework (SHARP) for high fidelity simulations of sodium cooled fast reactors. The primary objective of this framework is to provide accurate and flexible analysis tools to nuclear reactor designers by simulating multiphysics phenomena happening in complex reactor geometries. Ideally, the coupling among different physics modules (such as neutronics, thermal-hydraulics, and structural mechanics) needs to be tight to preserve the accuracy achieved in each module. However, fast reactor cores in steady state mode represent a special case where weak coupling between neutronics and thermal-hydraulics is usually adequate. Our framework design allows for both options. Another requirement for SHARP framework has been to implement various coupling algorithms that are parallel and scalable to large scale since nuclear reactor core simulations are among the most memory and computationally intensive, requiring the use of leadership-class petascale platforms. This report details our progress toward achieving these goals. Specifically, we demonstrate coupling independently developed parallel codes in a manner that does not compromise performance or portability, while minimizing the impact on individual developers. This year, our focus has been on developing a lightweight and loosely coupled framework targeted at UNIC (our neutronics code) and Nek (our thermal hydraulics code). However, the framework design is not limited to just using these two codes.

  10. JeoViewer: Object-Oriented GIS Framework | Argonne National Laboratory

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

    JeoViewer: Object-Oriented GIS Framework JeoViewer: Object-Oriented GIS Framework JeoViewer is an intelligent, object-oriented geographical information system (GIS) framework written in Java. It can provide links to any object's data and behaviors, and is optimized for spatial geometry representation. Unlike traditional "static" GIS systems, JeoViewer is dynamic and can be dynamically linked to objects, models and other live data streams. JeoViewer's object-oriented approach provides a

  11. A method for modeling oxygen diffusion in an agent-based model with application to host-pathogen infection

    SciTech Connect (OSTI)

    Plimpton, Steven J.; Sershen, Cheryl L.; May, Elebeoba E.

    2015-01-01

    This paper describes a method for incorporating a diffusion field modeling oxygen usage and dispersion in a multi-scale model of Mycobacterium tuberculosis (Mtb) infection mediated granuloma formation. We implemented this method over a floating-point field to model oxygen dynamics in host tissue during chronic phase response and Mtb persistence. The method avoids the requirement of satisfying the Courant-Friedrichs-Lewy (CFL) condition, which is necessary in implementing the explicit version of the finite-difference method, but imposes an impractical bound on the time step. Instead, diffusion is modeled by a matrix-based, steady state approximate solution to the diffusion equation. Moreover, presented in figure 1 is the evolution of the diffusion profiles of a containment granuloma over time.

  12. A method for modeling oxygen diffusion in an agent-based model with application to host-pathogen infection

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

    Plimpton, Steven J.; Sershen, Cheryl L.; May, Elebeoba E.

    2015-01-01

    This paper describes a method for incorporating a diffusion field modeling oxygen usage and dispersion in a multi-scale model of Mycobacterium tuberculosis (Mtb) infection mediated granuloma formation. We implemented this method over a floating-point field to model oxygen dynamics in host tissue during chronic phase response and Mtb persistence. The method avoids the requirement of satisfying the Courant-Friedrichs-Lewy (CFL) condition, which is necessary in implementing the explicit version of the finite-difference method, but imposes an impractical bound on the time step. Instead, diffusion is modeled by a matrix-based, steady state approximate solution to the diffusion equation. Moreover, presented in figuremore » 1 is the evolution of the diffusion profiles of a containment granuloma over time.« less

  13. A hybrid transport-diffusion model for radiative transfer in absorbing and scattering media

    SciTech Connect (OSTI)

    Roger, M.; Caliot, C.; Crouseilles, N.; Coelho, P.J.

    2014-10-15

    A new multi-scale hybrid transport-diffusion model for radiative transfer is proposed in order to improve the efficiency of the calculations close to the diffusive regime, in absorbing and strongly scattering media. In this model, the radiative intensity is decomposed into a macroscopic component calculated by the diffusion equation, and a mesoscopic component. The transport equation for the mesoscopic component allows to correct the estimation of the diffusion equation, and then to obtain the solution of the linear radiative transfer equation. In this work, results are presented for stationary and transient radiative transfer cases, in examples which concern solar concentrated and optical tomography applications. The Monte Carlo and the discrete-ordinate methods are used to solve the mesoscopic equation. It is shown that the multi-scale model allows to improve the efficiency of the calculations when the medium is close to the diffusive regime. The proposed model is a good alternative for radiative transfer at the intermediate regime where the macroscopic diffusion equation is not accurate enough and the radiative transfer equation requires too much computational effort.

  14. Tuning the Topology and Functionality of Metal-Organic Frameworks...

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

    Tuning the Topology and Functionality of Metal-Organic Frameworks by Ligand Design Previous ... size and effectively introduce unsaturated metal centers (UMCs) into the framework. ...

  15. Luminescent metal-organic frameworks (MOFs); a nanolaboratory...

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

    Luminescent metal-organic frameworks (MOFs); a nanolaboratory for photophysics February 7, ... among the components of the framework at several length scales and structural ...

  16. Understanding Small-Molecule Interactions in Metal-Organic Frameworks...

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

    Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment ... guest molecules and the internal surface of the framework must first be understood. ...

  17. Noble Gas Adsorption in Metal-Organic Frameworks Containing Open...

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

    Noble Gas Adsorption in Metal-Organic Frameworks Containing Open Metal Sites Previous Next ... accessibility in this topology enhance the framework interaction with the noble gases. ...

  18. Increasing the Stability of Metal-Organic Frameworks | Center...

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

    Increasing the Stability of Metal-Organic Frameworks Previous Next List Mathieu Bosch, Muwei ... However, the robustness and reactivity of a given framework are largely dependent on ...

  19. Tuning the Formations of Metal-Organic Frameworks by Modification...

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

    Tuning the Formations of Metal-Organic Frameworks by Modification of Ratio of Reactant, ... (3D) framework structure with one-dimensional (1D) honeycomb channels. ...

  20. ICF Program Framework | National Nuclear Security Administration | (NNSA)

    National Nuclear Security Administration (NNSA)

    Program Framework 2016 Inertial Confinement Fusion Program Framework, U.S. Department of Energy, National Nuclear Security Administration, May 16, 2016. DOE/NA-0044

  1. Site Transition Framework for Long-Term Surveillance and Maintenance...

    Broader source: Energy.gov (indexed) [DOE]

    for Long-Term Surveillance and Maintenance Site Transition Framework for Long-Term Surveillance and Maintenance (943.69 KB) More Documents & Publications Site Transition Framework ...

  2. Sample Business Plan Framework 5 | Department of Energy

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

    5 Sample Business Plan Framework 5 U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan Framework 5: A program that establishes itself as a ...

  3. Metal-organic frameworks with exceptionally large pore aperatures

    DOE Patents [OSTI]

    Yaghi, Omar M.; Furukawa, Hiroyasu; Deng, Hexiang

    2015-07-14

    The disclosure relates to metal organic frameworks or isoreticular metal organic frameworks, methods of production thereof, and methods of use thereof.

  4. Tunable Electrical Conductivity in Metal-Organic Framework Thin...

    Office of Scientific and Technical Information (OSTI)

    Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices Citation Details In-Document Search Title: Tunable Electrical Conductivity in Metal-Organic Framework...

  5. EV Everywhere Battery Workshop: Preliminary Target-Setting Framework...

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

    Preliminary Target-Setting Framework EV Everywhere Battery Workshop: Preliminary Target-Setting Framework Presentation given at the EV Everywhere Grand Challenge: Battery Workshop ...

  6. Enterprise Risk Management Framework - DOE Directives, Delegations, and

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

    Requirements Framework by Website Administrator PDF document icon Enterprise_Risk_Managment_Framework.pdf - PDF document, 359 KB (368207

  7. ACCOLADES: A Scalable Workflow Framework for Large-Scale Simulation...

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

    ACCOLADES: A Scalable Workflow Framework for Large-Scale Simulation and Analyses of Automotive Engines Title ACCOLADES: A Scalable Workflow Framework for Large-Scale Simulation and...

  8. Tool Kit Framework: Small Town Energy Program (STEP) | Department...

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

    Tool Kit Framework: Small Town Energy Program (STEP) Tool Kit Framework: Small Town Energy ... Outreach Letters to Engage Partner Communities, Letters of Understanding * Letters ...

  9. International Framework for Nuclear Energy Cooperation to Hold...

    Office of Environmental Management (EM)

    Framework for Nuclear Energy Cooperation to Hold Ministerial-Level Meeting Sept. 29 in Warsaw, Poland International Framework for Nuclear Energy Cooperation to Hold ...

  10. An Investment Framework for Clean Energy and Development | Open...

    Open Energy Info (EERE)

    Investment Framework for Clean Energy and Development Jump to: navigation, search Tool Summary LAUNCH TOOL Name: An Investment Framework for Clean Energy and Development Agency...

  11. Hanford Tank Waste Retrieval, Treatment and Disposition Framework...

    Office of Environmental Management (EM)

    Hanford Tank Waste Retrieval, Treatment and Disposition Framework Hanford Tank Waste Retrieval, Treatment and Disposition Framework Completing the Office of River Protection (ORP) ...

  12. Microsoft Word - Data Classification Security Framework V5.doc

    Broader source: Energy.gov (indexed) [DOE]

    2007 Security Framework for Control System Data Classification and Protection Bryan T. ... Security Framework for Control System Data Classification and Protection 2 Issued by ...

  13. Ghana-Support for Future National Climate Change Policy Framework...

    Open Energy Info (EERE)

    Support for Future National Climate Change Policy Framework (Redirected from CDKN-Ghana-Support for Future National Climate Change Policy Framework) Jump to: navigation, search...

  14. EV Everywhere Consumer/Charging Workshop: Target-Setting Framework...

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

    ConsumerCharging Workshop: Target-Setting Framework and Consumer Behavior EV Everywhere ConsumerCharging Workshop: Target-Setting Framework and Consumer Behavior Presentation ...

  15. A Holistic Framework for Environmental Flows Determination in Hydropower Contexts

    SciTech Connect (OSTI)

    McManamay, Ryan A; Bevelhimer, Mark S

    2013-05-01

    framework is that it can expedite the environmental flow process by 1) organizing data and applications to identify predictable relationships between flows and ecology, and 2) suggesting when and where tools should be used in the environmental flow process. In addition to regulatory procedures, a framework should also provide the coordination for a comprehensive research agenda to guide the science of environmental flows. This research program has further reaching benefits than just environmental flow determination by providing modeling applications, data, and geospatial layers to inform potential hydropower development. We address several objectives within this document that highlight the limitations of existing environmental flow paradigms and their applications to hydropower while presenting a new framework catered towards hydropower needs. Herein, we address the following objectives: 1) Provide a brief overview of the Natural Flow Regime paradigm and existing environmental flow frameworks that have been used to determine ecologically sensitive stream flows for hydropower operations. 2) Describe a new conceptual framework to aid in determining flows needed to meet ecological objectives with regard to hydropower operations. The framework is centralized around determining predictable relationships between flow and ecological responses. 3) Provide evidence of how efforts from ORNL, PNNL, and ANL have filled some of the gaps in this broader framework, and suggest how the framework can be used to set the stage for a research agenda for environmental flow.

  16. A flexible framework for secure and efficient program obfuscation.

    SciTech Connect (OSTI)

    Solis, John Hector

    2013-03-01

    In this paper, we present a modular framework for constructing a secure and efficient program obfuscation scheme. Our approach, inspired by the obfuscation with respect to oracle machines model of [4], retains an interactive online protocol with an oracle, but relaxes the original computational and storage restrictions. We argue this is reasonable given the computational resources of modern personal devices. Furthermore, we relax the information-theoretic security requirement for computational security to utilize established cryptographic primitives. With this additional flexibility we are free to explore different cryptographic buildingblocks. Our approach combines authenticated encryption with private information retrieval to construct a secure program obfuscation framework. We give a formal specification of our framework, based on desired functionality and security properties, and provide an example instantiation. In particular, we implement AES in Galois/Counter Mode for authenticated encryption and the Gentry-Ramzan [13]constant communication-rate private information retrieval scheme. We present our implementation results and show that non-trivial sized programs can be realized, but scalability is quickly limited by computational overhead. Finally, we include a discussion on security considerations when instantiating specific modules.

  17. A Hierarchical Framework for Demand-Side Frequency Control

    SciTech Connect (OSTI)

    Moya, Christian; Zhang, Wei; Lian, Jianming; Kalsi, Karanjit

    2014-06-02

    With large-scale plans to integrate renewable generation, more resources will be needed to compensate for the uncertainty associated with intermittent generation resources. Under such conditions, performing frequency control using only supply-side resources become not only prohibitively expensive but also technically difficult. It is therefore important to explore how a sufficient proportion of the loads could assume a routine role in frequency control to maintain the stability of the system at an acceptable cost. In this paper, a novel hierarchical decentralized framework for frequency based load control is proposed. The framework involves two decision layers. The top decision layer determines the optimal droop gain required from the aggregated load response on each bus using a robust decentralized control approach. The second layer consists of a large number of devices, which switch probabilistically during contingencies so that the aggregated power change matches the desired droop amount according to the updated gains. The proposed framework is based on the classical nonlinear multi-machine power system model, and can deal with timevarying system operating conditions while respecting the physical constraints of individual devices. Realistic simulation results based on a 68-bus system are provided to demonstrate the effectiveness of the proposed strategy.

  18. A computational framework for uncertainty quantification and stochastic optimization in unit commitment with wind power generation.

    SciTech Connect (OSTI)

    Constantinescu, E. M; Zavala, V. M.; Rocklin, M.; Lee, S.; Anitescu, M.

    2011-02-01

    We present a computational framework for integrating a state-of-the-art numerical weather prediction (NWP) model in stochastic unit commitment/economic dispatch formulations that account for wind power uncertainty. We first enhance the NWP model with an ensemble-based uncertainty quantification strategy implemented in a distributed-memory parallel computing architecture. We discuss computational issues arising in the implementation of the framework and validate the model using real wind-speed data obtained from a set of meteorological stations. We build a simulated power system to demonstrate the developments.

  19. Anion separation with metal-organic frameworks

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A

    2007-01-01

    The application of metal-organic frameworks (MOFs) to anion separations with a special emphasis on anion selectivity is reviewed. The coordination frameworks are classified on the basis of the main interactions to the included anion, from weak and non-specific van der Waals forces to more specific interactions such as coordination to Lewis acid metal centers or hydrogen bonding. The importance of anion solvation phenomena to the observed anion selectivities is highlighted, and strategies for reversing the Hofmeister bias that favors large, less hydrophilic anions, and for obtaining peak selectivities based on shape recognition are delineated. Functionalization of the anion-binding sites in MOFs with strong and directional hydrogen-bonding groups that are complementary to the included anion, combined with organizational rigidity of the coordination framework, appears to be the most promising approach for achieving non-Hofmeister selectivity.

  20. Multichannel framework for singular quantum mechanics

    SciTech Connect (OSTI)

    Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner; Garca Canal, Carlos A.; Ordez, Carlos R.

    2014-01-15

    A multichannel S-matrix framework for singular quantum mechanics (SQM) subsumes the renormalization and self-adjoint extension methods and resolves its boundary-condition ambiguities. In addition to the standard channel accessible to a distant (asymptotic) observer, one supplementary channel opens up at each coordinate singularity, where local outgoing and ingoing singularity waves coexist. The channels are linked by a fully unitary S-matrix, which governs all possible scenarios, including cases with an apparent nonunitary behavior as viewed from asymptotic distances. -- Highlights: A multichannel framework is proposed for singular quantum mechanics and analogues. The framework unifies several established approaches for singular potentials. Singular points are treated as new scattering channels. Nonunitary asymptotic behavior is subsumed in a unitary multichannel S-matrix. Conformal quantum mechanics and the inverse quartic potential are highlighted.

  1. Framework Application for Core Edge Transport Simulation (FACETS)

    SciTech Connect (OSTI)

    Krasheninnikov, Sergei; Pigarov, Alexander

    2011-10-15

    The FACETS (Framework Application for Core-Edge Transport Simulations) project of Scientific Discovery through Advanced Computing (SciDAC) Program was aimed at providing a high-fidelity whole-tokamak modeling for the U.S. magnetic fusion energy program and ITER through coupling separate components for each of the core region, edge region, and wall, with realistic plasma particles and power sources and turbulent transport simulation. The project also aimed at developing advanced numerical algorithms, efficient implicit coupling methods, and software tools utilizing the leadership class computing facilities under Advanced Scientific Computing Research (ASCR). The FACETS project was conducted by a multi-discipline, multi-institutional teams, the Lead PI was J.R. Cary (Tech-X Corp.). In the FACETS project, the Applied Plasma Theory Group at the MAE Department of UCSD developed the Wall and Plasma-Surface Interaction (WALLPSI) module, performed its validation against experimental data, and integrated it into the developed framework. WALLPSI is a one-dimensional, coarse grained, reaction/advection/diffusion code applied to each material boundary cell in the common modeling domain for a tokamak. It incorporates an advanced model for plasma particle transport and retention in the solid matter of plasma facing components, simulation of plasma heat power load handling, calculation of erosion/deposition, and simulation of synergistic effects in strong plasma-wall coupling.

  2. 201202 Reservoir System Modeling Technologies Conference

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

    Modeling Applied To The Columbia River - PSR Adjoint Modeling Framework for Real-Time Control of Water - Deltares Reservoir Operations Analysis in the Willamette Water 2100...

  3. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly...

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

    Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation...

  4. Modeling

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

    Modeling & Analysis, News, News & Events, Photovoltaic, Renewable Energy, Research & Capabilities, Solar, Solar Newsletter, SunShot, Systems Analysis Sandia Develops Stochastic ...

  5. 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...

  6. Modeling

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

    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 ...

  7. Modeling

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

    ... Sandia Will Host PV Bankability Workshop at Solar Power International (SPI) 2013 Computational Modeling & Simulation, Distribution Grid Integration, Energy, Facilities, Grid ...

  8. Modeling

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

    Science and Actuarial Practice" Read More Permalink New Project Is the ACME of Computer Science to Address Climate Change Analysis, Climate, Global Climate & Energy, Modeling, ...

  9. Modeling

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

    Though adequate for modeling mean transport, this approach does not address ... Microphysics such as diffusive transport and chemical kinetics are represented by ...

  10. A framework for modeling the detailed optical response of thick...

    Office of Scientific and Technical Information (OSTI)

    ; Paris U., VI-VII ; Claver, Chuck ; NOAO, Tucson ; Doherty, Peter ; Harvard U., Phys. ... Part. Phys. ; Stubbs, Christopher ; Harvard U., Phys. Dept. less Publication Date: ...

  11. A Physically Based Framework for Modelling the Organic Fractionation...

    Office of Scientific and Technical Information (OSTI)

    mixture with concentrations intermediate between lipids and polysaccharides, a processed mixture associated with recalcitrant surface DOC, and a deep abyssal humic-like mixture. ...

  12. MATLAB/Simulink Framework for Modeling Complex Coolant Flow Configurat...

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

    ... Due to a shortage of waste heat, heating of the ... system for an internal combustion engine vehicle, it has ... results of power and heat exchange rates obtained ...

  13. A Framework for Integrated Modeling of Perturbations in Atmospheres...

    Office of Scientific and Technical Information (OSTI)

    David M. 1 ; Koller, Josef 1 ; Lawrence, Earl C. 1 ; Palmer, David 1 ; Thompson, David C. 1 ; Walker, Andrew C. 1 ; Wohlberg, Brendt E. 1 + Show Author ...

  14. A Framework for Integrated Modeling of Perturbations in Atmospheres...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: Astronomy & Astrophysics(79); Classical & Quantum Mechanics, General Physics(71); Mathematics & Computing(97) Word ...

  15. New Modularization Framework Transforms FAST Wind Turbine Modeling...

    Broader source: Energy.gov (indexed) [DOE]

    an expanded version of its FAST wind turbine computer-aided engineering tool under a ... to analyze multimember offshore wind turbine substructures A new state-space ...

  16. A framework for modeling the detailed optical response of thick...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: Astrophysics,ASTRO, INST, OPTICS Word Cloud More Like This Full Text preview image File size NAView Full Text View ...

  17. Bioenergy Knowledge Discovery Framework (KDF) Fact Sheet

    SciTech Connect (OSTI)

    2013-07-29

    The Bioenergy Knowledge Discovery Framework (KDF) is an online collaboration and geospatial analysis tool that allows researchers, policymakers, and investors to explore and engage the latest bioenergy research. This publication describes how the KDF harnesses Web 2.0 and social networking technologies to build a collective knowledge system that facilitates collaborative production, integration, and analysis of bioenergy-related information.

  18. Oxygen reduction reaction: A framework for success

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

    Allendorf, Mark D.

    2016-05-06

    Oxygen reduction at the cathode of fuel cells typically requires a platinum-based material to catalyse the reaction, but lower-cost, more stable catalysts are sought. Here, an intrinsically conductive metal–organic framework based on cheaper elements is shown to be a durable, structurally well-defined catalyst for this reaction.

  19. Physically-based strength model of tantalum incorporating effects of temperature, strain rate and pressure

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

    Lim, Hojun; Battaile, Corbett C.; Brown, Justin L.; Weinberger, Christopher R.

    2016-06-14

    In this work, we develop a tantalum strength model that incorporates e ects of temperature, strain rate and pressure. Dislocation kink-pair theory is used to incorporate temperature and strain rate e ects while the pressure dependent yield is obtained through the pressure dependent shear modulus. Material constants used in the model are parameterized from tantalum single crystal tests and polycrystalline ramp compression experiments. It is shown that the proposed strength model agrees well with the temperature and strain rate dependent yield obtained from polycrystalline tantalum experiments. Furthermore, the model accurately reproduces the pressure dependent yield stresses up to 250 GPa.more » The proposed strength model is then used to conduct simulations of a Taylor cylinder impact test and validated with experiments. This approach provides a physically-based multi-scale strength model that is able to predict the plastic deformation of polycrystalline tantalum through a wide range of temperature, strain and pressure regimes.« less

  20. Heterogeneity of functional groups in a metal-organic framework displays magic number ratios

    SciTech Connect (OSTI)

    Sue, Andrew C.-H.; Mannige, Ranjan V.; Deng, Hexiang; Cao, Dennis; Wang, Cheng; Gándara, Felipe; Stoddart, J. Fraser; Whitelam, Stephen; Yaghi, Omar M.

    2015-05-20

    Multiple organic functionalities can now be apportioned into nanoscale domains within a metal-coordinated framework, posing the following question: how do we control the resulting combination of “heterogeneity and order”? Here, we report the creation of a metal–organic framework, MOF-2000, whose two component types are incorporated in a 2:1 ratio, even when the ratio of component types in the starting solution is varied by an order of magnitude. Statistical mechanical modeling suggests that this robust 2:1 ratio has a nonequilibrium origin, resulting from kinetic trapping of component types during framework growth. Our simulations show how other “magic number” ratios of components can be obtained by modulating the topology of a framework and the noncovalent interactions between component types, a finding that may aid the rational design of functional multicomponent materials.

  1. Modeling

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

    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...

  2. 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 ...

  3. Preliminary Framework for Human-Automation Collaboration

    SciTech Connect (OSTI)

    Oxstrand, Johanna Helene; Le Blanc, Katya Lee; Spielman, Zachary Alexander

    2015-09-01

    The Department of Energy’s Advanced Reactor Technologies Program sponsors research, development and deployment activities through its Next Generation Nuclear Plant, Advanced Reactor Concepts, and Advanced Small Modular Reactor (aSMR) Programs to promote safety, technical, economical, and environmental advancements of innovative Generation IV nuclear energy technologies. The Human Automation Collaboration (HAC) Research Project is located under the aSMR Program, which identifies developing advanced instrumentation and controls and human-machine interfaces as one of four key research areas. It is expected that the new nuclear power plant designs will employ technology significantly more advanced than the analog systems in the existing reactor fleet as well as utilizing automation to a greater extent. Moving towards more advanced technology and more automation does not necessary imply more efficient and safer operation of the plant. Instead, a number of concerns about how these technologies will affect human performance and the overall safety of the plant need to be addressed. More specifically, it is important to investigate how the operator and the automation work as a team to ensure effective and safe plant operation, also known as the human-automation collaboration (HAC). The focus of the HAC research is to understand how various characteristics of automation (such as its reliability, processes, and modes) effect an operator’s use and awareness of plant conditions. In other words, the research team investigates how to best design the collaboration between the operators and the automated systems in a manner that has the greatest positive impact on overall plant performance and reliability. This report addresses the Department of Energy milestone M4AT-15IN2302054, Complete Preliminary Framework for Human-Automation Collaboration, by discussing the two phased development of a preliminary HAC framework. The framework developed in the first phase was used as the

  4. Testing the suitability of geologic frameworks for extrapolating hydraulic properties across regional scales

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

    Mirus, Benjamin B.; Halford, Keith J.; Sweetkind, Donald; Fenelon, Joseph M.

    2016-02-18

    The suitability of geologic frameworks for extrapolating hydraulic conductivity (K) to length scales commensurate with hydraulic data is difficult to assess. A novel method is presented for evaluating assumed relations between K and geologic interpretations for regional-scale groundwater modeling. The approach relies on simultaneous interpretation of multiple aquifer tests using alternative geologic frameworks of variable complexity, where each framework is incorporated as prior information that assumes homogeneous K within each model unit. This approach is tested at Pahute Mesa within the Nevada National Security Site (USA), where observed drawdowns from eight aquifer tests in complex, highly faulted volcanic rocks providemore » the necessary hydraulic constraints. The investigated volume encompasses 40 mi3 (167 km3) where drawdowns traversed major fault structures and were detected more than 2 mi (3.2 km) from pumping wells. Complexity of the five frameworks assessed ranges from an undifferentiated mass of rock with a single unit to 14 distinct geologic units. Results show that only four geologic units can be justified as hydraulically unique for this location. The approach qualitatively evaluates the consistency of hydraulic property estimates within extents of investigation and effects of geologic frameworks on extrapolation. Distributions of transmissivity are similar within the investigated extents irrespective of the geologic framework. In contrast, the extrapolation of hydraulic properties beyond the volume investigated with interfering aquifer tests is strongly affected by the complexity of a given framework. As a result, testing at Pahute Mesa illustrates how this method can be employed to determine the appropriate level of geologic complexity for large-scale groundwater modeling.« less

  5. Catalyzed Nano-Framework Stablized High Density Reversible Hydrogen Storage Systems

    SciTech Connect (OSTI)

    Tang, Xia; Opalka, Susanne M.; Mosher, Daniel A; Laube, Bruce L; Brown, Ronald J; Vanderspurt, Thomas H; Arsenault, Sarah; Wu, Robert; Strickler, Jamie; Ronnebro, Ewa; Boyle, Tim; Cordaro, Joseph

    2010-06-30

    A wide range of high capacity on-board rechargeable material candidates have exhibited non-ideal behavior related to irreversible hydrogen discharge / recharge behavior, and kinetic instability or retardation. This project addresses these issues by incorporating solvated and other forms of complex metal hydrides, with an emphasis on borohydrides, into nano-scale frameworks of low density, high surface area skeleton materials to stabilize, catalyze, and control desorption product formation associated with such complex metal hydrides. A variety of framework chemistries and hydride / framework combinations were investigated to make a relatively broad assessment of the method's potential. In this project, the hydride / framework interactions were tuned to decrease desorption temperatures for highly stable compounds or increase desorption temperatures for unstable high capacity compounds, and to influence desorption product formation for improved reversibility. First principle modeling was used to explore heterogeneous catalysis of hydride reversibility by modeling H2 dissociation, hydrogen migration, and rehydrogenation. Atomic modeling also demonstrated enhanced NaTi(BH4)4 stabilization at nano-framework surfaces modified with multi-functional agents. Amine multi-functional agents were found to have more balanced interactions with nano-framework and hydride clusters than other functional groups investigated. Experimentation demonstrated that incorporation of Ca(BH4)2 and Mg(BH4)2 in aerogels enhanced hydride desorption kinetics. Carbon aerogels were identified as the most suitable nano-frameworks for hydride kinetic enhancement and high hydride loading. High loading of NaTi(BH4)4 ligand complex in SiO2 aerogel was achieved and hydride stability was improved with the aerogel. Although improvements of desorption kinetics was observed, the incorporation of Ca

  6. Purification of metal-organic framework materials

    SciTech Connect (OSTI)

    Farha, Omar K.; Hupp, Joseph T.

    2015-06-30

    A method of purification of a solid mixture of a metal-organic framework (MOF) material and an unwanted second material by disposing the solid mixture in a liquid separation medium having a density that lies between those of the wanted MOF material and the unwanted material, whereby the solid mixture separates by density differences into a fraction of wanted MOF material and another fraction of unwanted material.

  7. Purification of metal-organic framework materials

    SciTech Connect (OSTI)

    Farha, Omar K.; Hupp, Joseph T.

    2012-12-04

    A method of purification of a solid mixture of a metal-organic framework (MOF) material and an unwanted second material by disposing the solid mixture in a liquid separation medium having a density that lies between those of the wanted MOF material and the unwanted material, whereby the solid mixture separates by density differences into a fraction of wanted MOF material and another fraction of unwanted material.

  8. A framework for password selection. [Password recommendations

    SciTech Connect (OSTI)

    De Alvare', A.M.; Schultz, E.E. Jr.

    1988-01-01

    A major problem in computer security is intrusion into systems due to compromised authentication procedures. This paper focuses on the most commonly used authentication procedure--use of passwords. We have developed a framework for a methodology to estimate the guessability of passwords. We assume that passwords are usually based on a simple rule. If someone discovers one of a series of rule-based passwords, it is easier to guess other passwords. The framework we propose is that computer security experts can conduct guessability studies on a large number of passwords which are candidates for assignment to users. People who attempt to guess what a password is can be provided with cues, such as what a password for another account in the system is or a nickname. Hit rates (the percentage of passwords correctly guessed within a limited number of attempts) can then be obtained. This method can be used to develop metrics for guessability of classes of passwords. A system manager might utilize results of guessability studies by encouraging users to avoid choosing passwords which are closely associated with account names or which have been shown to be highly vulnerable to guessing, or by not assigning passwords which are from vulnerable classes of passwords. A pilot study confirmed the feasibility of this framework. Participants were given 20 attempts to guess an eight-character password which was either a common English word or two unrelated words joined by a control character (eight characters in all). The common English word was vulnerable to guessing, but only when cues about this word were provided. Participants never guessed the other password, however, even when cues were provided. The results not only demonstrate feasibility of our framework, but also suggest guidelines for selecting passwords which are less likely to result in compromised authentication procedures. 6 refs., 1 fig.

  9. Introduction to the BTO Goals Framework

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

    to the BTO Goals Framework Jack Mayernik John.Mayernik@NREL.gov 2 Background Opportunities: BTO's Multi-Year Program Plan & EERE's Strategic Plan Objectives: Develop ambitious, but realistic goals that: 1) Reflect BTO's strategic priorities to significantly impact sectoral energy efficiency, 2) Connect BTO program activities and goals, and 3) Can be tracked on a regular basis 3 Characteristics of BTO's Goals * Clearly articulated, the plain language meaning should be easily understood *

  10. A Petascale Non-Hydrostatic Atmospheric Dynamical Core in the HOMME Framework

    SciTech Connect (OSTI)

    Tufo, Henry

    2015-09-15

    The High-Order Method Modeling Environment (HOMME) is a framework for building scalable, conserva- tive atmospheric models for climate simulation and general atmospheric-modeling applications. Its spatial discretizations are based on Spectral-Element (SE) and Discontinuous Galerkin (DG) methods. These are local methods employing high-order accurate spectral basis-functions that have been shown to perform well on massively parallel supercomputers at any resolution and scale particularly well at high resolutions. HOMME provides the framework upon which the CAM-SE community atmosphere model dynamical-core is constructed. In its current incarnation, CAM-SE employs the hydrostatic primitive-equations (PE) of motion, which limits its resolution to simulations coarser than 0.1 per grid cell. The primary objective of this project is to remove this resolution limitation by providing HOMME with the capabilities needed to build nonhydrostatic models that solve the compressible Euler/Navier-Stokes equations.

  11. Selective Gas Adsorption in the Flexible Metal-Organic Frameworks...

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

    Selective Gas Adsorption in the Flexible Metal-Organic Frameworks Cu(BDTri)L (L DMF, DEF) ... that design of a flexible framework cavity can control the pore opening ...

  12. Highly Potent Bactericidal Activity of Porous Metal-Organic Frameworks...

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

    Highly Potent Bactericidal Activity of Porous Metal-Organic Frameworks Previous Next List ... A novel cobalt (Co) based metal-organic framework (MOF) was tested and shown to be ...

  13. Better Buildings Alliance Tech Team Impact Framework - 2014 BTO...

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

    Tech Team Impact Framework - 2014 BTO Peer Review Better Buildings Alliance Tech Team Impact Framework - 2014 BTO Peer Review Presenter: Amy Jiron, U.S. Department of Energy The...

  14. Brnsted Acidity in Metal-Organic Frameworks | Center for Gas...

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

    Brnsted Acidity in Metal-Organic Frameworks Previous Next List Jiang, Juncong and Yaghi, Omar, M. Bronsted Acidity in Metal-Organic Frameworks. Chem. Rev., 115, 6966-6997 (2015)....

  15. Reducing Cyber Risk to Critical Infrastructure: NIST Framework

    Broader source: Energy.gov [DOE]

    The National Institute of Standards and Technology (NIST) works with stakeholders to develop a voluntary Framework for reducing cyber risks to critical infrastructure. The Framework aims to be flexible and repeatable, while helping asset owner and operators manage cybersecurity risk.

  16. Energy 101 Undergraduate Course Framework: Infosheet | Department of Energy

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

    Undergraduate Course Framework: Infosheet Energy 101 Undergraduate Course Framework: Infosheet Energy101_infosheet.pdf (529.5 KB) More Documents & Publications Energy 101 Webinar Energy Literacy Energy 101 Dialogue Series Downloads

  17. An Integrated Framework for CO2 Accounting and Risk Analysis...

    Office of Scientific and Technical Information (OSTI)

    An Integrated Framework for CO2 Accounting and Risk Analysis in CO2-EOR Sites Citation Details In-Document Search Title: An Integrated Framework for CO2 Accounting and Risk ...

  18. Metal-Organic Frameworks with Precisely Designed Interior for...

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

    Metal-Organic Frameworks with Precisely Designed Interior for Carbon Dioxide Capture in the Presence of Water...

  19. Impact Evaluation Framework for Technology Deployment Programs: An Overview

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

    and Example | Department of Energy Impact Evaluation Framework for Technology Deployment Programs: An Overview and Example Impact Evaluation Framework for Technology Deployment Programs: An Overview and Example A framework for evaluating the retrospective impact of technology deployment programs impact_framework_tech_deploy_2007_overview.pdf (678.98 KB) More Documents & Publications 2001 FEMP Customer Survey Report (Summary Report) 2001 FEMP Customer Survey Report (Main Report) 2001 FEMP

  20. Framework for the International Partnership for the Hydrogen Economy |

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

    Department of Energy Framework for the International Partnership for the Hydrogen Economy Framework for the International Partnership for the Hydrogen Economy Framework for the International Partnership for the Hydrogen Economy iphe_framework_final.pdf (113.5 KB) More Documents & Publications International Partnerships for the Hydrogen Economy Fact Sheet International Partnerships for the Hydrogen Economy Fact Sheet Terms of Reference for the International Partnership for the Hydrogen

  1. Vision for 2025: A Framework for Change | Department of Energy

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

    Vision for 2025: A Framework for Change Vision for 2025: A Framework for Change Vision for 2025: A Framework for Change Vision for 2025: A Framework for Change (756.34 KB) More Documents & Publications Vehicle Technologies Office: 2012 Advanced Combustion R&D Annual Progress Report Demand Response and Smart Metering Policy Actions Since the Energy Policy Act of 2005: A Summary for State Officials Power Electronics Research and Development Program Plan

  2. A review of event processing frameworks used in HEP

    SciTech Connect (OSTI)

    Sexton-Kennedy, E.

    2015-12-23

    Today there are many different experimental event processing frameworks in use by running or about to be running experiments. This talk will discuss the different components of these frameworks. In the past there have been attempts at shared framework projects for example the collaborations on the BaBar framework (between BaBar, CDF, and CLEO), on the Gaudi framework (between LHCb and ATLAS), on AliROOT/FairROOT (between Alice and GSI/Fair), and in some ways on art (Fermilab based experiments) and CMS’ framework. However, for reasons that will be discussed, these collaborations did not result in common frameworks shared among the intended experiments. Though importantly, two of the resulting projects have succeeded in providing frameworks that are shared among many customer experiments: Fermilab's art framework and GSI/Fair's FairROOT. Interestingly, several projects are considering remerging their frameworks after many years apart. I'll report on an investigation and analysis of these realities. In addition, with the advent of the need for multi-threaded frameworks and the scarce available manpower, it is important to collaborate in the future, however it is also important to understand why previous attempts at multi-experiment frameworks either worked or didn't work.

  3. A review of event processing frameworks used in HEP

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

    Sexton-Kennedy, E.

    2015-12-23

    Today there are many different experimental event processing frameworks in use by running or about to be running experiments. This talk will discuss the different components of these frameworks. In the past there have been attempts at shared framework projects for example the collaborations on the BaBar framework (between BaBar, CDF, and CLEO), on the Gaudi framework (between LHCb and ATLAS), on AliROOT/FairROOT (between Alice and GSI/Fair), and in some ways on art (Fermilab based experiments) and CMS’ framework. However, for reasons that will be discussed, these collaborations did not result in common frameworks shared among the intended experiments. Thoughmore » importantly, two of the resulting projects have succeeded in providing frameworks that are shared among many customer experiments: Fermilab's art framework and GSI/Fair's FairROOT. Interestingly, several projects are considering remerging their frameworks after many years apart. I'll report on an investigation and analysis of these realities. In addition, with the advent of the need for multi-threaded frameworks and the scarce available manpower, it is important to collaborate in the future, however it is also important to understand why previous attempts at multi-experiment frameworks either worked or didn't work.« less

  4. 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.

  5. Webcast of the 'Energy 101' Course Framework

    Broader source: Energy.gov [DOE]

    Energy 101: A Model Interdisciplinary Higher Education Course for Teaching the Fundamentals of Energy

  6. Framework for projecting employment and population changes accompanying energy development

    SciTech Connect (OSTI)

    Stenehjem, E.J.; Metzger, J.E.

    1980-05-01

    This report provides a framework which energy planners can use to readily estimate the size and timing of the population and employment changes associated with energy development. The direct employment requirements for eight different technologies are listed. This direct employment requirement can be combined with the set of employment multipliers and other information provided to obtain practical estimates of the employment and population impacts of new energy development. Some explanation is given for the variation of the multipliers among counties in the same region. A description is presented of a demographic model for deriving the annual population changes that can be expected as a result of in-migrating workers and their families. Several hypothetical examples of the procedure for making the calculations are discussed as practical exercises in using the multipliers. The necessary data are provided for obtaining estimates of population and employment changes in any county in the US.

  7. Gross national happiness as a framework for health impact assessment

    SciTech Connect (OSTI)

    Pennock, Michael; Ura, Karma

    2011-01-15

    The incorporation of population health concepts and health determinants into Health Impact Assessments has created a number of challenges. The need for intersectoral collaboration has increased; the meaning of 'health' has become less clear; and the distinctions between health impacts, environmental impacts, social impacts and economic impacts have become increasingly blurred. The Bhutanese concept of Gross National Happiness may address these issues by providing an over-arching evidence-based framework which incorporates health, social, environmental and economic contributors as well as a number of other key contributors to wellbeing such as culture and governance. It has the potential to foster intersectoral collaboration by incorporating a more limited definition of health which places the health sector as one of a number of contributors to wellbeing. It also allows for the examination of the opportunity costs of health investments on wellbeing, is consistent with whole-of-government approaches to public policy and emerging models of social progress.

  8. Feedstock Logistics Datasets from DOE's Bioenergy Knowledge Discovery Framework (KDF)

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

    The Bioenergy Knowledge Discovery Framework invites users to discover the power of bioenergy through an interface that provides extensive access to research data and literature, GIS mapping tools, and collaborative networks. The Bioenergy KDF supports efforts to develop a robust and sustainable bioenergy industry. The KDF facilitates informed decision making by providing a means to synthesize, analyze, and visualize vast amounts of information in a relevant and succinct manner. It harnesses Web 2.0 and social networking technologies to build a collective knowledge system that can better examine the economic and environmental impacts of development options for biomass feedstock production, biorefineries, and related infrastructure. Holdings include datasets, models, and maps. [from https://www.bioenergykdf.net/content/about

  9. Biofuel Production Datasets from DOE's Bioenergy Knowledge Discovery Framework (KDF)

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

    The Bioenergy Knowledge Discovery Framework invites users to discover the power of bioenergy through an interface that provides extensive access to research data and literature, GIS mapping tools, and collaborative networks. The Bioenergy KDF supports efforts to develop a robust and sustainable bioenergy industry. The KDF facilitates informed decision making by providing a means to synthesize, analyze, and visualize vast amounts of information in a relevant and succinct manner. It harnesses Web 2.0 and social networking technologies to build a collective knowledge system that can better examine the economic and environmental impacts of development options for biomass feedstock production, biorefineries, and related infrastructure. [copied from https://www.bioenergykdf.net/content/about]

    Holdings include datasets, models, and maps and the collections arel growing due to both DOE contributions and data uploads from individuals.

  10. Biofuel Distribution Datasets from the Bioenergy Knowledge Discovery Framework

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

    The Bioenergy Knowledge Discovery Framework invites users to discover the power of bioenergy through an interface that provides extensive access to research data and literature, GIS mapping tools, and collaborative networks. The Bioenergy KDF supports efforts to develop a robust and sustainable bioenergy industry. The KDF facilitates informed decision making by providing a means to synthesize, analyze, and visualize vast amounts of information in a relevant and succinct manner. It harnesses Web 2.0 and social networking technologies to build a collective knowledge system that can better examine the economic and environmental impacts of development options for biomass feedstock production, biorefineries, and related infrastructure. [copied from https://www.bioenergykdf.net/content/about] Holdings include datasets, models, and maps and the collections are growing due to both DOE contributions and individuals' data uploads.

  11. Feedstock Production Datasets from the Bioenergy Knowledge Discovery Framework

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

    The Bioenergy Knowledge Discovery Framework invites users to discover the power of bioenergy through an interface that provides extensive access to research data and literature, GIS mapping tools, and collaborative networks. The Bioenergy KDF supports efforts to develop a robust and sustainable bioenergy industry. The KDF facilitates informed decision making by providing a means to synthesize, analyze, and visualize vast amounts of information in a relevant and succinct manner. It harnesses Web 2.0 and social networking technologies to build a collective knowledge system that can better examine the economic and environmental impacts of development options for biomass feedstock production, biorefineries, and related infrastructure. [copied from https://www.bioenergykdf.net/content/about] Holdings include datasets, models, and maps and the collections are growing due to both DOE contributions and data uploads from individuals.

  12. Thermodynamics of metal-organic frameworks

    SciTech Connect (OSTI)

    Wu, Di; Navrotsky, Alexandra

    2015-03-15

    Although there have been extensive studies over the past decade in the synthesis and application of metal-organic frameworks (MOFs), investigation of their thermodynamic stability and of the energetics of guest–host interactions has been much more limited. This review summarizes recent progress in experimental (calorimetric) determination of the thermodynamics of MOF materials. The enthalpies of MOFs relative to dense phase assemblages suggest only modest metastability, with a general increase of enthalpy with increasing molar volume, which becomes less pronounced at higher porosity. The energy landscape of nanoporous materials (inorganic and hybrid) consists of a pair of parallel patterns within a fairly narrow range of metastability of 5–30 kJ per mole of tetrahedra in zeolites and mesoporous silicas or per mole of metal in MOFs. Thus strong thermodynamic instability does not seem to limit framework formation. There are strong interactions within the chemisorption range for small molecule–MOF interactions with defined chemical binding at the metal centers or other specific locations. Coexistence of surface binding and confinement can lead to much stronger guest–host interactions. - Graphical abstract: Energy landscape of inorganic and hybrid porous materials. - Highlights: • Thermochemical data on various MOF structures were experimentally determined. • MOFs are moderately unstable relative to their dense phase assemblage. • Overall energetic landscape of porous materials was revealed. • Guest–host interactions in MOFs were evaluated directly using calorimetry. • Confinement effect and defined chemical binding lead to strong interactions.

  13. Nanoheterostructure Cation Exchange: Anionic Framework Conservation

    SciTech Connect (OSTI)

    Jain, Prashant K.; Amirav, Lilac; Aloni, Shaul; Alivisatos, A. Paul

    2010-05-11

    In ionic nanocrystals the cationic sub-lattice can be replaced with a different metal ion via a fast, simple, and reversible place-exchange, allowing post-synthetic modification of the composition of the nanocrystal, while preserving its size and shape. Here, we demonstrate for the first time that during such an exchange, the anionic framework of the crystal is preserved. When applied to nanoheterostructures, this phenomenon ensures that compositional interfaces within the heterostructure are conserved throughout the transformation. For instance, a morphology composed of a CdSe nanocrystal embedded in a CdS rod (CdSe/CdS) was exchanged to a PbSe/PbS nanorod via a Cu2Se/Cu2S structure. During every exchange cycle, the seed size and position within the nanorod were preserved, as evident by excitonic features, Z-contrast imaging, and elemental line-scans. Anionic framework conservation extends the domain of cation exchange to the design of more complex and unique nanostructures.

  14. Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers

    SciTech Connect (OSTI)

    Tang, Yu-Hang; Kudo, Shuhei; Bian, Xin; Li, Zhen; Karniadakis, George Em

    2015-09-15

    Graphical abstract: - Abstract: Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochastic Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. In the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM)

  15. A Virtual Engineering Framework for Simulating Advanced Power System

    SciTech Connect (OSTI)

    Mike Bockelie; Dave Swensen; Martin Denison; Stanislav Borodai

    2008-06-18

    In this report is described the work effort performed to provide NETL with VE-Suite based Virtual Engineering software and enhanced equipment models to support NETL's Advanced Process Engineering Co-simulation (APECS) framework for advanced power generation systems. Enhancements to the software framework facilitated an important link between APECS and the virtual engineering capabilities provided by VE-Suite (e.g., equipment and process visualization, information assimilation). Model enhancements focused on improving predictions for the performance of entrained flow coal gasifiers and important auxiliary equipment (e.g., Air Separation Units) used in coal gasification systems. In addition, a Reduced Order Model generation tool and software to provide a coupling between APECS/AspenPlus and the GE GateCycle simulation system were developed. CAPE-Open model interfaces were employed where needed. The improved simulation capability is demonstrated on selected test problems. As part of the project an Advisory Panel was formed to provide guidance on the issues on which to focus the work effort. The Advisory Panel included experts from industry and academics in gasification, CO2 capture issues, process simulation and representatives from technology developers and the electric utility industry. To optimize the benefit to NETL, REI coordinated its efforts with NETL and NETL funded projects at Iowa State University, Carnegie Mellon University and ANSYS/Fluent, Inc. The improved simulation capabilities incorporated into APECS will enable researchers and engineers to better understand the interactions of different equipment components, identify weaknesses and processes needing improvement and thereby allow more efficient, less expensive plants to be developed and brought on-line faster and in a more cost-effective manner. These enhancements to APECS represent an important step toward having a fully integrated environment for performing plant simulation and engineering

  16. A Hybrid Multiscale Framework for Subsurface Flow and Transport Simulations

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

    Scheibe, Timothy D.; Yang, Xiaofan; Chen, Xingyuan; Hammond, Glenn E.

    2015-06-01

    -specific and sometimes ad-hoc approaches for model coupling. We are developing a generalized approach to hierarchical model coupling designed for high-performance computational systems, based on the Swift computing workflow framework. In this presentation we will describe the generalized approach and provide two use cases: 1) simulation of a mixing-controlled biogeochemical reaction coupling pore- and continuum-scale models, and 2) simulation of biogeochemical impacts of groundwater – river water interactions coupling fine- and coarse-grid model representations. This generalized framework can be customized for use with any pair of linked models (microscale and macroscale) with minimal intrusiveness to the at-scale simulators. It combines a set of python scripts with the Swift workflow environment to execute a complex multiscale simulation utilizing an approach similar to the well-known Heterogeneous Multiscale Method. User customization is facilitated through user-provided input and output file templates and processing function scripts, and execution within a high-performance computing environment is handled by Swift, such that minimal to no user modification of at-scale codes is required.« less

  17. A Hybrid Multiscale Framework for Subsurface Flow and Transport Simulations

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

    Scheibe, Timothy D.; Yang, Xiaofan; Chen, Xingyuan; Hammond, Glenn E.

    2015-06-01

    -specific and sometimes ad-hoc approaches for model coupling. We are developing a generalized approach to hierarchical model coupling designed for high-performance computational systems, based on the Swift computing workflow framework. In this presentation we will describe the generalized approach and provide two use cases: 1) simulation of a mixing-controlled biogeochemical reaction coupling pore- and continuum-scale models, and 2) simulation of biogeochemical impacts of groundwater river water interactions coupling fine- and coarse-grid model representations. This generalized framework can be customized for use with any pair of linked models (microscale and macroscale) with minimal intrusiveness to the at-scale simulators. It combines a set of python scripts with the Swift workflow environment to execute a complex multiscale simulation utilizing an approach similar to the well-known Heterogeneous Multiscale Method. User customization is facilitated through user-provided input and output file templates and processing function scripts, and execution within a high-performance computing environment is handled by Swift, such that minimal to no user modification of at-scale codes is required.less

  18. A Hybrid Multiscale Framework for Subsurface Flow and Transport Simulations

    SciTech Connect (OSTI)

    Scheibe, Timothy D.; Yang, Xiaofan; Chen, Xingyuan; Hammond, Glenn E.

    2015-06-01

    -specific and sometimes ad-hoc approaches for model coupling. We are developing a generalized approach to hierarchical model coupling designed for high-performance computational systems, based on the Swift computing workflow framework. In this presentation we will describe the generalized approach and provide two use cases: 1) simulation of a mixing-controlled biogeochemical reaction coupling pore- and continuum-scale models, and 2) simulation of biogeochemical impacts of groundwater – river water interactions coupling fine- and coarse-grid model representations. This generalized framework can be customized for use with any pair of linked models (microscale and macroscale) with minimal intrusiveness to the at-scale simulators. It combines a set of python scripts with the Swift workflow environment to execute a complex multiscale simulation utilizing an approach similar to the well-known Heterogeneous Multiscale Method. User customization is facilitated through user-provided input and output file templates and processing function scripts, and execution within a high-performance computing environment is handled by Swift, such that minimal to no user modification of at-scale codes is required.

  19. Three-dimensional Dendritic Needle Network model with application to Al-Cu directional solidification experiments

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

    Tourret, D.; Karma, A.; Clarke, A. J.; Gibbs, P. J.; Imhoff, S. D.

    2015-06-11

    We present a three-dimensional (3D) extension of a previously proposed multi-scale Dendritic Needle Network (DNN) approach for the growth of complex dendritic microstructures. Using a new formulation of the DNN dynamics equations for dendritic paraboloid-branches of a given thickness, one can directly extend the DNN approach to 3D modeling. We validate this new formulation against known scaling laws and analytical solutions that describe the early transient and steady-state growth regimes, respectively. Finally, we compare the predictions of the model to in situ X-ray imaging of Al-Cu alloy solidification experiments. The comparison shows a very good quantitative agreement between 3D simulationsmore » and thin sample experiments. It also highlights the importance of full 3D modeling to accurately predict the primary dendrite arm spacing that is significantly over-estimated by 2D simulations.« less

  20. Multiscale Thermohydrologic Model Supporting the Licence Application for the Yucca Mountain Repository

    SciTech Connect (OSTI)

    T.A> Buscheck; Y. Sun; Y. Hao

    2006-03-28

    The MultiScale ThermoHydrologic Model (MSTHM) predicts thermal-hydrologic (TH) conditions within emplacement tunnels (drifts) and in the adjoining host rock at Yucca Mountain, Nevada, which is the proposed site for a radioactive waste repository in the US. Because these predictions are used in the performance assessment of the Yucca Mountain repository, they must address the influence of variability and uncertainty of the engineered- and natural-system parameters that significantly influence those predictions. Parameter-sensitivity studies show that the MSTHM predictions adequately propagate the influence of parametric variability and uncertainty. Model-validation studies show that the influence of conceptual-model uncertainty on the MSTHM predictions is insignificant compared to that of parametric uncertainty, which is propagated through the MSTHM.

  1. Fuel Cycle Analysis Framework Base Cases for the IAEA/INPRO GAINS Collaborative Project

    SciTech Connect (OSTI)

    Brent Dixon

    2012-09-01

    Thirteen countries participated in the Collaborative Project GAINS Global Architecture of Innovative Nuclear Energy Systems Based on Thermal and Fast Reactors Including a Closed Fuel Cycle, which was the primary activity within the IAEA/INPRO Program Area B: Global Vision on Sustainable Nuclear Energy for the last three years. The overall objective of GAINS was to develop a standard framework for assessing future nuclear energy systems taking into account sustainable development, and to validate results through sample analyses. This paper details the eight scenarios that constitute the GAINS framework base cases for analysis of the transition to future innovative nuclear energy systems. The framework base cases provide a reference for users of the framework to start from in developing and assessing their own alternate systems. Each base case is described along with performance results against the GAINS sustainability evaluation metrics. The eight cases include four using a moderate growth projection and four using a high growth projection for global nuclear electricity generation through 2100. The cases are divided into two sets, addressing homogeneous and heterogeneous scenarios developed by GAINS to model global fuel cycle strategies. The heterogeneous world scenario considers three separate nuclear groups based on their fuel cycle strategies, with non-synergistic and synergistic cases. The framework base case analyses results show the impact of these different fuel cycle strategies while providing references for future users of the GAINS framework. A large number of scenario alterations are possible and can be used to assess different strategies, different technologies, and different assumptions about possible futures of nuclear power. Results can be compared to the framework base cases to assess where these alternate cases perform differently versus the sustainability indicators.

  2. Metal Organic Framework Research: High Throughput Discovery of Robust Metal Organic Framework for CO2 Capture

    SciTech Connect (OSTI)

    2010-08-01

    IMPACCT Project: LBNL is developing a method for identifying the best metal organic frameworks for use in capturing CO2 from the flue gas of coal-fired power plants. Metal organic frameworks are porous, crystalline compounds that, based on their chemical structure, vary considerably in terms of their capacity to grab hold of passing CO2 molecules and their ability to withstand the harsh conditions found in the gas exhaust of coal-fired power plants. Owing primarily to their high tunability, metal organic frameworks can have an incredibly wide range of different chemical and physical properties, so identifying the best to use for CO2 capture and storage can be a difficult task. LBNL uses high-throughput instrumentation to analyze nearly 100 materials at a time, screening them for the characteristics that optimize their ability to selectively adsorb CO2 from coal exhaust. Their work will identify the most promising frameworks and accelerate their large-scale commercial development to benefit further research into reducing the cost of CO2 capture and storage.

  3. Evaluation Framework and Analyses for Thermal Energy Storage Integrated with Packaged Air Conditioning

    SciTech Connect (OSTI)

    Kung, F.; Deru, M.; Bonnema, E.

    2013-10-01

    Few third-party guidance documents or tools are available for evaluating thermal energy storage (TES) integrated with packaged air conditioning (AC), as this type of TES is relatively new compared to TES integrated with chillers or hot water systems. To address this gap, researchers at the National Renewable Energy Laboratory conducted a project to improve the ability of potential technology adopters to evaluate TES technologies. Major project outcomes included: development of an evaluation framework to describe key metrics, methodologies, and issues to consider when assessing the performance of TES systems integrated with packaged AC; application of multiple concepts from the evaluation framework to analyze performance data from four demonstration sites; and production of a new simulation capability that enables modeling of TES integrated with packaged AC in EnergyPlus. This report includes the evaluation framework and analysis results from the project.

  4. Occupancy schedules learning process through a data mining framework

    SciTech Connect (OSTI)

    D'Oca, Simona; Hong, Tianzhen

    2014-12-17

    Building occupancy is a paramount factor in building energy simulations. Specifically, lighting, plug loads, HVAC equipment utilization, fresh air requirements and internal heat gain or loss greatly depends on the level of occupancy within a building. Developing the appropriate methodologies to describe and reproduce the intricate network responsible for human-building interactions are needed. Extrapolation of patterns from big data streams is a powerful analysis technique which will allow for a better understanding of energy usage in buildings. A three-step data mining framework is applied to discover occupancy patterns in office spaces. First, a data set of 16 offices with 10 minute interval occupancy data, over a two year period is mined through a decision tree model which predicts the occupancy presence. Then a rule induction algorithm is used to learn a pruned set of rules on the results from the decision tree model. Finally, a cluster analysis is employed in order to obtain consistent patterns of occupancy schedules. Furthermore, the identified occupancy rules and schedules are representative as four archetypal working profiles that can be used as input to current building energy modeling programs, such as EnergyPlus or IDA-ICE, to investigate impact of occupant presence on design, operation and energy use in office buildings.

  5. Occupancy schedules learning process through a data mining framework

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

    D'Oca, Simona; Hong, Tianzhen

    2014-12-17

    Building occupancy is a paramount factor in building energy simulations. Specifically, lighting, plug loads, HVAC equipment utilization, fresh air requirements and internal heat gain or loss greatly depends on the level of occupancy within a building. Developing the appropriate methodologies to describe and reproduce the intricate network responsible for human-building interactions are needed. Extrapolation of patterns from big data streams is a powerful analysis technique which will allow for a better understanding of energy usage in buildings. A three-step data mining framework is applied to discover occupancy patterns in office spaces. First, a data set of 16 offices with 10more » minute interval occupancy data, over a two year period is mined through a decision tree model which predicts the occupancy presence. Then a rule induction algorithm is used to learn a pruned set of rules on the results from the decision tree model. Finally, a cluster analysis is employed in order to obtain consistent patterns of occupancy schedules. Furthermore, the identified occupancy rules and schedules are representative as four archetypal working profiles that can be used as input to current building energy modeling programs, such as EnergyPlus or IDA-ICE, to investigate impact of occupant presence on design, operation and energy use in office buildings.« less

  6. Projecting household energy consumption within a conditional demand framework

    SciTech Connect (OSTI)

    Teotia, A.; Poyer, D.

    1991-01-01

    Few models attempt to assess and project household energy consumption and expenditure by taking into account differential household choices correlated with such variables as race, ethnicity, income, and geographic location. The Minority Energy Assessment Model (MEAM), developed by Argonne National Laboratory (ANL) for the US Department of Energy (DOE), provides a framework to forecast the energy consumption and expenditure of majority, black, Hispanic, poor, and nonpoor households. Among other variables, household energy demand for each of these population groups in MEAM is affected by housing factors (such as home age, home ownership, home type, type of heating fuel, and installed central air conditioning unit), demographic factors (such as household members and urban/rural location), and climate factors (such as heating degree days and cooling degree days). The welfare implications of the revealed consumption patterns by households are also forecast. The paper provides an overview of the model methodology and its application in projecting household energy consumption under alternative energy scenarios developed by Data Resources, Inc., (DRI).

  7. Projecting household energy consumption within a conditional demand framework

    SciTech Connect (OSTI)

    Teotia, A.; Poyer, D.

    1991-12-31

    Few models attempt to assess and project household energy consumption and expenditure by taking into account differential household choices correlated with such variables as race, ethnicity, income, and geographic location. The Minority Energy Assessment Model (MEAM), developed by Argonne National Laboratory (ANL) for the US Department of Energy (DOE), provides a framework to forecast the energy consumption and expenditure of majority, black, Hispanic, poor, and nonpoor households. Among other variables, household energy demand for each of these population groups in MEAM is affected by housing factors (such as home age, home ownership, home type, type of heating fuel, and installed central air conditioning unit), demographic factors (such as household members and urban/rural location), and climate factors (such as heating degree days and cooling degree days). The welfare implications of the revealed consumption patterns by households are also forecast. The paper provides an overview of the model methodology and its application in projecting household energy consumption under alternative energy scenarios developed by Data Resources, Inc., (DRI).

  8. Enterprise Risk Management (ERM) Model - DOE Directives, Delegations...

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

    Enterprise Risk Management (ERM) Model by Website Administrator The Enterprise Risk Management Model is a new standardized framework that the Department will be using to develop,...

  9. An Electrically Switchable Metal-Organic Framework

    SciTech Connect (OSTI)

    Fernandez, Carlos A.; Martin, Paul F.; Schaef, Herbert T.; Bowden, Mark E.; Thallapally, Praveen K.; Dang, Liem X.; Xu, Wu; Chen, Xilin; McGrail, B. Peter

    2014-08-19

    Crystalline metal organic framework (MOF) materials containing interconnected porosity can be chemically modified to promote stimulus-driven (light, magnetic or electric fields) structural transformations that can be used in a number of devices. Innovative research strategies are now focused on understanding the role of chemical bond manipulation to reversibly alter the free volume in such structures of critical importance for electro-catalysis, molecular electronics, energy storage technologies, sensor devices and smart membranes. In this letter, we study the mechanism for which an electrically switchable MOF composed of Cu(TCNQ) (TCNQ 5 7,7,8,8-tetracyanoquinodimethane) transitions from a high-resistance state to a conducting state in a reversible fashion by an applied potential. The actual mechanism for this reversible electrical switching is still not understood even though a number of reports are available describing the application of electric-field-induced switching of Cu(TCNQ) in device fabrication.

  10. An Electrically Switchable Metal-Organic Framework

    SciTech Connect (OSTI)

    Fernandez, CA; Martin, PC; Schaef, T; Bowden, ME; Thallapally, PK; Dang, L; Xu, W; Chen, XL; McGrail, BP

    2014-08-19

    Crystalline metal organic framework (MOF) materials containing interconnected porosity can be chemically modified to promote stimulus-driven (light, magnetic or electric fields) structural transformations that can be used in a number of devices. Innovative research strategies are now focused on understanding the role of chemical bond manipulation to reversibly alter the free volume in such structures of critical importance for electro-catalysis, molecular electronics, energy storage technologies, sensor devices and smart membranes. In this letter, we study the mechanism for which an electrically switchable MOF composed of Cu(TCNQ) (TCNQ = 7,7,8,8-tetracyanoquinodimethane) transitions from a high-resistance state to a conducting state in a reversible fashion by an applied potential. The actual mechanism for this reversible electrical switching is still not understood even though a number of reports are available describing the application of electric-field-induced switching of Cu(TCNQ) in device fabrication.

  11. Draft framework for watershed-based trading

    SciTech Connect (OSTI)

    1996-05-30

    Effluent trading is an innovative way for water quality agencies and community stakeholders to develop common-sense, cost-effective solutions for water quality problems in their watersheds. Trading can allow communities to grow and prosper while retaining their commitment to water quality. The bulk of this framework discusses effluent trading in watersheds. Remaining sections discuss transactions that, while not technically fulfilling the definition of `effluent` trade, do involve the exchange of valued water quality or other ecological improvements between partners responding to market initiatives. This document therefore includes activities such as trades within a facility (intra-plant trading) and wetland mitigation banking, effluent trading/watersheds/watershed management/water quality protection/water quality management.

  12. Risk assessment as a framework for decisions.

    SciTech Connect (OSTI)

    Rechard, Robert Paul; McKenna, Sean Andrew; Borns, David James

    2010-12-01

    The risk assessment approach has been applied to support numerous radioactive waste management activities over the last 30 years. A risk assessment methodology provides a solid and readily adaptable framework for evaluating the risks of CO2 sequestration in geologic formations to prioritize research, data collection, and monitoring schemes. This paper reviews the tasks of a risk assessment, and provides a few examples related to each task. This paper then describes an application of sensitivity analysis to identify important parameters to reduce the uncertainty in the performance of a geologic repository for radioactive waste repository, which because of importance of the geologic barrier, is similar to CO2 sequestration. The paper ends with a simple stochastic analysis of idealized CO2 sequestration site with a leaking abandoned well and a set of monitoring wells in an aquifer above the CO2 sequestration unit in order to evaluate the efficacy of monitoring wells to detect adverse leakage.

  13. Fluorocarbon Adsorption in Hierarchical Porous Frameworks

    SciTech Connect (OSTI)

    Motkuri, Radha K.; Annapureddy, Harsha V.; Vijayakumar, M.; Schaef, Herbert T.; Martin, P F.; McGrail, B. Peter; Dang, Liem X.; Krishna, Rajamani; Thallapally, Praveen K.

    2014-07-09

    The adsorption behavior of a series of fluorocarbon derivatives was examined on a set of microporous metal organic framework (MOF) sorbents and another set of hierarchical mesoporous MOFs. The microporous M-DOBDC (M = Ni, Co) showed a saturation uptake capacity for R12 of over 4 mmol/g at a very low relative saturation pressure (P/Po) of 0.02. In contrast, the mesoporous MOF MIL-101 showed an exceptionally high uptake capacity reaching over 14 mmol/g at P/Po of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption were found to generally correlate with the polarizability of the refrigerant with R12 > R22 > R13 > R14 > methane. These results suggest the possibility of exploiting MOFs for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling and refrigeration applications.

  14. Scientific Final Report: COLLABORATIVE RESEARCH: CONTINUOUS DYNAMIC GRID ADAPTATION IN A GLOBAL ATMOSPHERIC MODEL: APPLICATION AND REFINEMENT

    SciTech Connect (OSTI)

    William J. Gutowski; Joseph M. Prusa, Piotr K. Smolarkiewicz

    2012-04-09

    This project had goals of advancing the performance capabilities of the numerical general circulation model EULAG and using it to produce a fully operational atmospheric global climate model (AGCM) that can employ either static or dynamic grid stretching for targeted phenomena. The resulting AGCM combined EULAG's advanced dynamics core with the 'physics' of the NCAR Community Atmospheric Model (CAM). Effort discussed below shows how we improved model performance and tested both EULAG and the coupled CAM-EULAG in several ways to demonstrate the grid stretching and ability to simulate very well a wide range of scales, that is, multi-scale capability. We leveraged our effort through interaction with an international EULAG community that has collectively developed new features and applications of EULAG, which we exploited for our own work summarized here. Overall, the work contributed to over 40 peer-reviewed publications and over 70 conference/workshop/seminar presentations, many of them invited.

  15. A framework for optimization and quantification of uncertainty and sensitivity for developing carbon capture systems

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

    Eslick, John C.; Ng, Brenda; Gao, Qianwen; Tong, Charles H.; Sahinidis, Nikolaos V.; Miller, David C.

    2014-12-31

    Under the auspices of the U.S. Department of Energy’s Carbon Capture Simulation Initiative (CCSI), a Framework for Optimization and Quantification of Uncertainty and Sensitivity (FOQUS) has been developed. This tool enables carbon capture systems to be rapidly synthesized and rigorously optimized, in an environment that accounts for and propagates uncertainties in parameters and models. FOQUS currently enables (1) the development of surrogate algebraic models utilizing the ALAMO algorithm, which can be used for superstructure optimization to identify optimal process configurations, (2) simulation-based optimization utilizing derivative free optimization (DFO) algorithms with detailed black-box process models, and (3) rigorous uncertainty quantification throughmore » PSUADE. FOQUS utilizes another CCSI technology, the Turbine Science Gateway, to manage the thousands of simulated runs necessary for optimization and UQ. Thus, this computational framework has been demonstrated for the design and analysis of a solid sorbent based carbon capture system.« less

  16. A framework for optimization and quantification of uncertainty and sensitivity for developing carbon capture systems

    SciTech Connect (OSTI)

    Eslick, John C.; Ng, Brenda; Gao, Qianwen; Tong, Charles H.; Sahinidis, Nikolaos V.; Miller, David C.

    2014-12-31

    Under the auspices of the U.S. Department of Energys Carbon Capture Simulation Initiative (CCSI), a Framework for Optimization and Quantification of Uncertainty and Sensitivity (FOQUS) has been developed. This tool enables carbon capture systems to be rapidly synthesized and rigorously optimized, in an environment that accounts for and propagates uncertainties in parameters and models. FOQUS currently enables (1) the development of surrogate algebraic models utilizing the ALAMO algorithm, which can be used for superstructure optimization to identify optimal process configurations, (2) simulation-based optimization utilizing derivative free optimization (DFO) algorithms with detailed black-box process models, and (3) rigorous uncertainty quantification through PSUADE. FOQUS utilizes another CCSI technology, the Turbine Science Gateway, to manage the thousands of simulated runs necessary for optimization and UQ. Thus, this computational framework has been demonstrated for the design and analysis of a solid sorbent based carbon capture system.

  17. Software Framework for Advanced Power Plant Simulations

    SciTech Connect (OSTI)

    John Widmann; Sorin Munteanu; Aseem Jain; Pankaj Gupta; Mark Moales; Erik Ferguson; Lewis Collins; David Sloan; Woodrow Fiveland; Yi-dong Lang; Larry Biegler; Michael Locke; Simon Lingard; Jay Yun

    2010-08-01

    This report summarizes the work accomplished during the Phase II development effort of the Advanced Process Engineering Co-Simulator (APECS). The objective of the project is to develop the tools to efficiently combine high-fidelity computational fluid dynamics (CFD) models with process modeling software. During the course of the project, a robust integration controller was developed that can be used in any CAPE-OPEN compliant process modeling environment. The controller mediates the exchange of information between the process modeling software and the CFD software. Several approaches to reducing the time disparity between CFD simulations and process modeling have been investigated and implemented. These include enabling the CFD models to be run on a remote cluster and enabling multiple CFD models to be run simultaneously. Furthermore, computationally fast reduced-order models (ROMs) have been developed that can be 'trained' using the results from CFD simulations and then used directly within flowsheets. Unit operation models (both CFD and ROMs) can be uploaded to a model database and shared between multiple users.

  18. Heterogeneous scalable framework for multiphase flows. (Technical...

    Office of Scientific and Technical Information (OSTI)

    spray models: those related to the computation and those related to the physics. ... Regarding the physics, accurate methods for transferring mass, momentum and energy from ...

  19. An optimization framework for workplace charging strategies ...

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

    addressing different eligible levels of charging technology and employees' demographic distributions. The optimization model is to minimize the lifetime cost of...

  20. Training Framework to Improve the DOE Performance-Based Culture |

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

    Department of Energy Training Framework to Improve the DOE Performance-Based Culture Training Framework to Improve the DOE Performance-Based Culture Guidance Memorandum for implementing the Secretaries initiative for improving the Performanced-Based Culture of the Department. Training Framework Improve Performance (239.56 KB) Responsible Contacts N. Tony Nguyen PROGRAM ANALYST E-mail tony.nguyen@hq.doe.gov Phone 202-586-4533 More Documents & Publications Audit Report: IG-0510 Annual

  1. Deputy Secretary Poneman to Attend International Framework for Nuclear

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

    Energy Cooperation Meeting in Jordan | Department of Energy to Attend International Framework for Nuclear Energy Cooperation Meeting in Jordan Deputy Secretary Poneman to Attend International Framework for Nuclear Energy Cooperation Meeting in Jordan November 3, 2010 - 12:00am Addthis Washington, D.C. - U.S. Deputy Secretary of Energy Daniel Poneman will represent the United States at the International Framework for Nuclear Energy Cooperation (IFNEC) Executive Committee Meeting in Jordan on

  2. Security Framework for Control System Data Classification and Protection |

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

    Department of Energy Framework for Control System Data Classification and Protection Security Framework for Control System Data Classification and Protection This document presents a data classification process that gives utility administrators, control engineers, and IT personnel a cohesive approach to deploying efficient and effective process control security. Security Framework for Control System Data Classification and Protection (230.98 KB) More Documents & Publications Essential

  3. International Framework for Nuclear Energy Cooperation (IFNEC) Expert

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

    meetings in Romania | Department of Energy (IFNEC) Expert meetings in Romania International Framework for Nuclear Energy Cooperation (IFNEC) Expert meetings in Romania May 28, 2014 - 12:37pm Addthis International Framework for Nuclear Energy Cooperation (IFNEC) Expert meetings in Romania Earlier this month, Edward McGinnis, Deputy Assistant Secretary for International Nuclear Energy Policy and Cooperation, traveled to Bucharest, Romania to take part in the International Framework for Nuclear

  4. A Run-Time Verification Framework for Smart Grid Applications Implemented on Simulation Frameworks

    SciTech Connect (OSTI)

    Ciraci, Selim; Sozer, Hasan; Tekinerdogan, Bedir

    2013-05-18

    Smart grid applications are implemented and tested with simulation frameworks as the developers usually do not have access to large sensor networks to be used as a test bed. The developers are forced to map the implementation onto these frameworks which results in a deviation between the architecture and the code. On its turn this deviation makes it hard to verify behavioral constraints that are de- scribed at the architectural level. We have developed the ConArch toolset to support the automated verification of architecture-level behavioral constraints. A key feature of ConArch is programmable mapping for architecture to the implementation. Here, developers implement queries to identify the points in the target program that correspond to architectural interactions. ConArch generates run- time observers that monitor the flow of execution between these points and verifies whether this flow conforms to the behavioral constraints. We illustrate how the programmable mappings can be exploited for verifying behavioral constraints of a smart grid appli- cation that is implemented with two simulation frameworks.

  5. Biofuel Enduse Datasets from the Bioenergy Knowledge Discovery Framework (KDF)

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

    The Bioenergy Knowledge Discovery Framework invites users to discover the power of bioenergy through an interface that provides extensive access to research data and literature, GIS mapping tools, and collaborative networks. The Bioenergy KDF supports efforts to develop a robust and sustainable bioenergy industry. The KDF facilitates informed decision making by providing a means to synthesize, analyze, and visualize vast amounts of information in a relevant and succinct manner. It harnesses Web 2.0 and social networking technologies to build a collective knowledge system that can better examine the economic and environmental impacts of development options for biomass feedstock production, biorefineries, and related infrastructure. [copied from https://www.bioenergykdf.net/content/about]

    Holdings include datasets, models, and maps. This is a very new resource, but the collections will grow due to both DOE contributions and individuals data uploads. Currently the Biofuel Enduse collection includes 133 items. Most of these are categorized as literature, but 36 are listed as datasets and ten as models.

  6. NetMOD Version 2.0 Mathematical Framework

    SciTech Connect (OSTI)

    Merchant, Bion J.; Young, Christopher J.; Chael, Eric P.

    2015-08-01

    NetMOD ( Net work M onitoring for O ptimal D etection) is a Java-based software package for conducting simulation of seismic, hydroacoustic and infrasonic networks. Network simulations have long been used to study network resilience to station outages and to determine where additional stations are needed to reduce monitoring thresholds. NetMOD makes use of geophysical models to determine the source characteristics, signal attenuation along the path between the source and station, and the performance and noise properties of the station. These geophysical models are combined to simulate the relative amplitudes of signal and noise that are observed at each of the stations. From these signal-to-noise ratios (SNR), the probabilities of signal detection at each station and event detection across the network of stations can be computed given a detection threshold. The purpose of this document is to clearly and comprehensively present the mathematical framework used by NetMOD, the software package developed by Sandia National Laboratories to assess the monitoring capability of ground-based sensor networks. Many of the NetMOD equations used for simulations are inherited from the NetSim network capability assessment package developed in the late 1980s by SAIC (Sereno et al., 1990).

  7. Three-cluster dynamics within an ab initio framework

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

    Quaglioni, Sofia; Romero-Redondo, Carolina; Navratil, Petr

    2013-09-26

    In this study, we introduce a fully antisymmetrized treatment of three-cluster dynamics within the ab initio framework of the no-core shell model/resonating-group method. Energy-independent nonlocal interactions among the three nuclear fragments are obtained from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with bound-state boundary conditions by means of the hyperspherical-harmonic method on a Lagrange mesh. We discuss the formalism in detail and give algebraic expressions for systems of two single nucleons plus a nucleus. Using a soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we apply the method to amore » 4He+n+n description of 6He and compare the results to experiment and to a six-body diagonalization of the Hamiltonian performed within the harmonic-oscillator expansions of the no-core shell model. Differences between the two calculations provide a measure of core (4He) polarization effects.« less

  8. Biofuel Enduse Datasets from the Bioenergy Knowledge Discovery Framework (KDF)

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

    The Bioenergy Knowledge Discovery Framework invites users to discover the power of bioenergy through an interface that provides extensive access to research data and literature, GIS mapping tools, and collaborative networks. The Bioenergy KDF supports efforts to develop a robust and sustainable bioenergy industry. The KDF facilitates informed decision making by providing a means to synthesize, analyze, and visualize vast amounts of information in a relevant and succinct manner. It harnesses Web 2.0 and social networking technologies to build a collective knowledge system that can better examine the economic and environmental impacts of development options for biomass feedstock production, biorefineries, and related infrastructure. [copied from https://www.bioenergykdf.net/content/about]

    Holdings include datasets, models, and maps. This is a very new resource, but the collections will grow due to both DOE contributions and individualsÆ data uploads. Currently the Biofuel Enduse collection includes 133 items. Most of these are categorized as literature, but 36 are listed as datasets and ten as models.

  9. Fuel Performance Experiments and Modeling: Fission Gas Bubble Nucleation and Growth in Alloy Nuclear Fuels

    SciTech Connect (OSTI)

    McDeavitt, Sean; Shao, Lin; Tsvetkov, Pavel; Wirth, Brian; Kennedy, Rory

    2014-04-07

    Advanced fast reactor systems being developed under the DOE's Advanced Fuel Cycle Initiative are designed to destroy TRU isotopes generated in existing and future nuclear energy systems. Over the past 40 years, multiple experiments and demonstrations have been completed using U-Zr, U-Pu-Zr, U-Mo and other metal alloys. As a result, multiple empirical and semi-empirical relationships have been established to develop empirical performance modeling codes. Many mechanistic questions about fission as mobility, bubble coalescience, and gas release have been answered through industrial experience, research, and empirical understanding. The advent of modern computational materials science, however, opens new doors of development such that physics-based multi-scale models may be developed to enable a new generation of predictive fuel performance codes that are not limited by empiricism.

  10. Applying Metal-Organic Frameworks in heterogeneous Catalyisis...

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

    Metal-Organic Frameworks in heterogeneous Catalyisis To control heterogeneous catalysis at atomic and electronic-level represents one of the most challenge research areas....

  11. Photochromic Metal-Organic Frameworks: Reversible Control of...

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

    Photochromic Metal-Organic Frameworks: Reversible Control of Singlet Oxygen Generation Previous Next List Jihye Park, Dawei Feng, Shuai Yuan and Hong-Cai Zhou, Angew. Chem. Int....

  12. Highly porous metal-organic framework sustained with 12-connected...

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

    Highly porous metal-organic framework sustained with 12-connected nanoscopic octahedra Previous Next List Weigang Lu , Daqiang Yuan , Trevor A. Makal , Zhangwen Wei , Jian-Rong Li ...

  13. A Single Crystalline Porphyrinic Titanium Metal-Organic Framework...

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

    Single Crystalline Porphyrinic Titanium Metal-Organic Framework Previous Next List Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang; ...

  14. Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation...

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

    Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement Previous Next List Zhangwen Wei, Zhi-Yuan Gu, Ravi K. ...

  15. Metal-organic framework materials with ultrahigh surface areas

    SciTech Connect (OSTI)

    Farha, Omar K.; Hupp, Joseph T.; Wilmer, Christopher E.; Eryazici, Ibrahim; Snurr, Randall Q.; Gomez-Gualdron, Diego A.; Borah, Bhaskarjyoti

    2015-12-22

    A metal organic framework (MOF) material including a Brunauer-Emmett-Teller (BET) surface area greater than 7,010 m.sup.2/g. Also a metal organic framework (MOF) material including hexa-carboxylated linkers including alkyne bond. Also a metal organic framework (MOF) material including three types of cuboctahedron cages fused to provide continuous channels. Also a method of making a metal organic framework (MOF) material including saponifying hexaester precursors having alkyne bonds to form a plurality of hexa-carboxylated linkers including alkyne bonds and performing a solvothermal reaction with the plurality of hexa-carboxylated linkers and one or more metal containing compounds to form the MOF material.

  16. Tool Kit Framework: Small Town University Energy Program (STEP)

    Broader source: Energy.gov [DOE]

    Tool Kit Framework: Small Town University Energy Program (STEP), as posted on the U.S. Department of Energy's Better Buildings Neighborhood Program website.

  17. Size-Controlled Synthesis of Porphyrinic Metal-Organic Framework...

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

    Size-Controlled Synthesis of Porphyrinic Metal-Organic Framework and Functionalization for Targeted Photodynamic Therapy Previous Next List Jiang, Juncong; Zhao, Yingbo; and Yaghi, ...

  18. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift...

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

    Piezofluorochromic Metal-Organic Framework: A Microscissor Lift Previous Next List Zhang, Qiang; Su, Jie; Feng, Dawei; Wei, Zhangwen; Zou, Xiaodong; Zhou, Hong-Cai. ...

  19. Pyrazolate-Based Porphyrinic Metal-Organic Framework with Extraordinar...

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

    Pyrazolate-Based Porphyrinic Metal-Organic Framework with Extraordinary Base-Resistance Previous Next List Wang, Kecheng; Lv, Xiu-Liang; Feng, Dawei; Li, Jian; Chen, Shuangming; ...

  20. Technical Meeting: Software Framework for Transactive Energy VOLTTRON™ 2014

    Office of Energy Efficiency and Renewable Energy (EERE)

    On July 23 and 24, 2014, BTO held technical meetings hosted by Case Western Reserve University on a Software Framework for Transactive Energy.

  1. Photochromic Metal-Organic Frameworks: Reversible Control of...

    Office of Scientific and Technical Information (OSTI)

    Reversible Control of Singlet Oxygen Generation Citation Details In-Document Search Title: Photochromic Metal-Organic Frameworks: Reversible Control of Singlet Oxygen ...

  2. Conceptual Framework for Developing Resilience Metrics for the...

    Energy Savers [EERE]

    for the Electricity, Oil, and Gas Sectors in the United States (September 2015) Conceptual Framework for Developing Resilience Metrics for the Electricity, Oil, and Gas Sectors in ...

  3. Rational design of metal-organic frameworks with anticipated...

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

    Rational design of metal-organic frameworks with anticipated porosities and ... Until now, much progress has been made to rationalize the design and synthesis of MOFs. ...

  4. AFTER A Framework for electrical power sysTems vulnerability...

    Open Energy Info (EERE)

    Ireland) Jump to: navigation, search Project Name AFTER A Framework for electrical power sysTems vulnerability identification, dEfense and Restoration Country Ireland Coordinates...

  5. AFTER A Framework for electrical power sysTems vulnerability...

    Open Energy Info (EERE)

    France) Jump to: navigation, search Project Name AFTER A Framework for electrical power sysTems vulnerability identification, dEfense and Restoration Country France Coordinates...

  6. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift...

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

    Piezofluorochromic Metal-Organic Framework: A Microscissor Lift Previous Next List Zhang, Qiang; Su, Jie; Feng, Dawei; Wei, Zhangwen; Zou, Xiaodong; Zhou, Hong-Cai....

  7. Metal–Organic Frameworks Stabilize Solution-Inaccessible Cobalt...

    Office of Scientific and Technical Information (OSTI)

    MetalOrganic Frameworks Stabilize Solution-Inaccessible Cobalt Catalysts for Highly Efficient Broad-Scope Organic Transformations Citation Details In-Document Search Title: ...

  8. The SDAV Software Frameworks for Visualization and Analysis on...

    Office of Scientific and Technical Information (OSTI)

    Software Frameworks for Visualization and Analysis on Next-Generation Multi-Core and Many-Core Architectures. Citation Details In-Document Search Title: The SDAV Software ...

  9. High Methane Storage Capacity in Aluminum Metal-Organic Frameworks...

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

    High Methane Storage Capacity in Aluminum Metal-Organic Frameworks Previous Next List Felipe Gndara, Hiroyasu Furukawa, Seungkyu Lee, and Omar M. Yaghi, J. Am. Chem. Soc., 136,...

  10. AFTER A Framework for electrical power sysTems vulnerability...

    Open Energy Info (EERE)

    United Kingdom) Jump to: navigation, search Project Name AFTER A Framework for electrical power sysTems vulnerability identification, dEfense and Restoration Country United Kingdom...

  11. Erratum: "A transformed framework for dynamic correlation in...

    Office of Scientific and Technical Information (OSTI)

    Title: Erratum: "A transformed framework for dynamic correlation in multireference problems" J. Chem. Phys. 142, 124107 (2015) Authors: Sokolov, Alexander Yu. 1 ; Chan, Garnet ...

  12. Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular...

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

    Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules Previous Next List R. L. Martin, L.-C. Lin,...

  13. Sample Business Plan Framework 1: A program seeking to continue...

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

    Sample Business Plan Framework 1: A program seeking to continue operations in the ... U.S. Department of Energy Better Buildings Neighborhood Program: Sample Business Plan ...

  14. Stable metal-organic frameworks containing single-molecule traps...

    Office of Scientific and Technical Information (OSTI)

    Title: Stable metal-organic frameworks containing single-molecule traps for enzyme encapsulation Authors: Feng, Dawei ; Liu, Tian-Fu ; Su, Jie ; Bosch, Mathieu ; Wei, Zhangwen ; ...

  15. An Advanced Framework for Improving Situational Awareness in...

    Office of Scientific and Technical Information (OSTI)

    Situational Awareness in Electric Power Grid Operation Citation Details In-Document Search Title: An Advanced Framework for Improving Situational Awareness in Electric Power ...

  16. The Chemistry and Applications of Metal-Organic Frameworks |...

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

    Chemistry and Applications of Metal-Organic Frameworks Previous Next List Hiroyasu Furukawa, Kyle E. Cordova, Michael O'Keeffe, Omar M. Yaghi, Science, 341, 1230444 (2013) DOI:...

  17. An Analytical Framework for Long Term Policy for Commercial Deployment...

    Open Energy Info (EERE)

    Analytical Framework for Long Term Policy for Commercial Deployment and Innovation in Carbon Capture and Sequestration Technology in the United States Jump to: navigation, search...

  18. Mapping of Functional Groups in Metal-Organic Frameworks | Center...

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

    Mapping of Functional Groups in Metal-Organic Frameworks Previous Next List Xueqian Kong, Hexiang Deng, Fangyong Yan, Jihan Kim, Joseph A. Swisher, Berend Smit, Omar M. Yaghi,...

  19. A Single Crystalline Porphyrinic Titanium Metal-Organic Framework...

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

    Single Crystalline Porphyrinic Titanium Metal-Organic Framework Previous Next List Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang;...

  20. Deputy Secretary Poneman to Attend International Framework for...

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

    Energy Cooperation Meeting in Jordan Deputy Secretary Poneman to Attend International Framework for Nuclear Energy Cooperation Meeting in Jordan November 3, 2010 - 12:00am ...

  1. AFTER A Framework for electrical power sysTems vulnerability...

    Open Energy Info (EERE)

    Germany) Jump to: navigation, search Project Name AFTER A Framework for electrical power sysTems vulnerability identification, dEfense and Restoration Country Germany Coordinates...

  2. Stepwise Synthesis of Robust Metal-Organic Frameworks via Postsyntheti...

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

    Stepwise Synthesis of Robust Metal-Organic Frameworks via Postsynthetic Metathesis and Oxidation of Metal Nodes in a Single-Crystal to Single-Crystal Transformation Previous Next...

  3. Transaction-Based Building Controls Framework, Volume 1: Reference Guide

    SciTech Connect (OSTI)

    Somasundaram, Sriram; Pratt, Robert G.; Akyol, Bora A.; Fernandez, Nicholas; Foster, Nikolas AF; Katipamula, Srinivas; Mayhorn, Ebony T.; Somani, Abhishek; Steckley, Andrew C.; Taylor, Zachary T.

    2014-04-28

    This document proposes a framework concept to achieve the objectives of raising buildings’ efficiency and energy savings potential benefitting building owners and operators. We call it a transaction-based framework, wherein mutually-beneficial and cost-effective market-based transactions can be enabled between multiple players across different domains. Transaction-based building controls are one part of the transactional energy framework. While these controls realize benefits by enabling automatic, market-based intra-building efficiency optimizations, the transactional energy framework provides similar benefits using the same market -based structure, yet on a larger scale and beyond just buildings, to the society at large.

  4. Controlled Nucleation and Growth of Pillared Paddlewheel Framework...

    Office of Scientific and Technical Information (OSTI)

    Controlled Nucleation and Growth of Pillared Paddlewheel Framework Nanostacks onto Chemically Modified Surfaces. Citation Details In-Document Search Title: Controlled Nucleation ...

  5. Ghana-Support for Future National Climate Change Policy Framework...

    Open Energy Info (EERE)

    Jump to: navigation, search Name CDKN-Ghana-Support for Future National Climate Change Policy Framework AgencyCompany Organization Climate and Development Knowledge Network...

  6. Sandia Energy - Sandia Metal-Organic Framework LDRD Research...

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

    Technology (NIST) collaborators, published "Tunable electrical conductivity in metal-organic framework thin-film devices" in the December 5 edition of Science. The paper reports...

  7. Acceptance Criteria Framework for Autonomous Biological Detectors

    SciTech Connect (OSTI)

    Dzenitis, J M

    2006-12-12

    The purpose of this study was to examine a set of user acceptance criteria for autonomous biological detection systems for application in high-traffic, public facilities. The test case for the acceptance criteria was the Autonomous Pathogen Detection System (APDS) operating in high-traffic facilities in New York City (NYC). However, the acceptance criteria were designed to be generally applicable to other biological detection systems in other locations. For such detection systems, ''users'' will include local authorities (e.g., facility operators, public health officials, and law enforcement personnel) and national authorities [including personnel from the Department of Homeland Security (DHS), the BioWatch Program, the Centers for Disease Control and Prevention (CDC), and the Federal Bureau of Investigation (FBI)]. The panel members brought expertise from a broad range of backgrounds to complete this picture. The goals of this document are: (1) To serve as informal guidance for users in considering the benefits and costs of these systems. (2) To serve as informal guidance for developers in understanding the needs of users. In follow-up work, this framework will be used to systematically document the APDS for appropriateness and readiness for use in NYC.

  8. Conceptual framework for describing selected urban and community impacts of federal energy policies

    SciTech Connect (OSTI)

    Morris, F.A,; Marcus, A.A.; Keller, D.

    1980-06-01

    A conceptual framework is presented for describing selected urban and community impacts of Federal energy policies. The framework depends on a simple causal model. The outputs of the model are impacts, changes in the state of the world of particular interest to policymakers. At any given time, a set of determinants account for the state of the world with respect to an impact category. Application of the model to a particular impact category requires: establishing a definition and measure for the impact category and identifying the determinants of these impacts. Analysis of the impact of a particular policy requires the following: identifying the policy and its effects (as estimated by others), isolating any effects that themselves constitute an urban and community impact, identifying any effects that change the value of determinants, and describing the impact with reference to the new values of determinants. This report provides a framework for these steps. Three impacts addressed are: neighborhood stability, housing availability, and quality and availability of public services. In each chapter, a definition and measure for the impact are specified; its principal determinants are identified; how the causal model can be used to estimate impacts by applying it to three illustrative Federal policies (domestic oil price decontrol, building energy performance standards, and increased Federal aid for mass transit) is demonstrated. (MCW)

  9. Using Advanced Modeling to Accelerate the Scale-Up of Carbon Capture Technologies

    SciTech Connect (OSTI)

    Miller, David; Sun, Xin; Storlie, Curtis; Bhattacharyya, Debangsu

    2015-06-18

    Carbon capture and storage (CCS) is one of many approaches that are critical for significantly reducing domestic and global CO2 emissions. The U.S. Department of Energy’s Clean Coal Technology Program Plan envisions 2nd generation CO2 capture technologies ready for demonstration-scale testing around 2020 with the goal of enabling commercial deployment by 2025 [1]. Third generation technologies have a similarly aggressive timeline. A major challenge is that the development and scale-up of new technologies in the energy sector historically takes up to 15 years to move from the laboratory to pre-deployment and another 20 to 30 years for widespread industrial scale deployment. In order to help meet the goals of the DOE carbon capture program, the Carbon Capture Simulation Initiative (CCSI) was launched in early 2011 to develop, demonstrate, and deploy advanced computational tools and validated multi-scale models to reduce the time required to develop and scale up new carbon capture technologies. The CCSI Toolset (1) enables promising concepts to be more quickly identified through rapid computational screening of processes and devices, (2) reduces the time to design and troubleshoot new devices and processes by using optimization techniques to focus development on the best overall process conditions and by using detailed device-scale models to better understand and improve the internal behavior of complex equipment, and (3) provides quantitative predictions of device and process performance during scale up based on rigorously validated smaller scale simulations that take into account model and parameter uncertainty[2]. This article focuses on essential elements related to the development and validation of multi-scale models in order to help minimize risk and maximize learning as new technologies progress from pilot to demonstration scale.

  10. 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.

  11. Webcast of the 'Energy 101' Course Framework

    Broader source: Energy.gov [DOE]

    Energy 101: A Model Interdisciplinary Higher Education Course for Teaching the Fundamentals of Energy On April 10th, the Department of Energy and its collaborators held a live Webcast on ""The...

  12. A Strategic Framework for SMR Deployment

    Broader source: Energy.gov (indexed) [DOE]

    which point. The model at the heart of the near-term SMR deployment is the learning cost dynamics and the phases identified above reflect this approach. Should the business case...

  13. Framework for information technology integration in process plant and related industries

    SciTech Connect (OSTI)

    Beazley, W.G.; Chapman, J.B.

    1994-07-01

    Initially, the report presents a constraint framework that can identify all the root constraints and their associated activities for the engineering, construction, and operation of a petrochemical plant. Second, it demonstrates how the constraint framework leads to functional models of design that can be traced directly to the constraints they address. This avoids some of the problems in basing models on design tasks assigned within phases. Third, it demonstrates how external constraints do, in fact, influence design and how to analyze their influence. Fourth, it discusses some of the data that is produced to document that the constraints have been satisfied. It provides a list of some of the tools that support the creation and maintenance of these data sets. Last, it discusses the business case for 3D design and for digital Piping and Instrumentation Drawings (P ID) delivery.

  14. Pillared and open-framework uranyl diphosphonates

    SciTech Connect (OSTI)

    Adelani, Pius O.; Albrecht-Schmitt, Thomas E.

    2011-09-15

    The hydrothermal reactions of uranium trioxide, uranyl acetate, or uranyl nitrate with 1,4-benzenebisphosphonic acid in the presence of very small amount of HF at 200 deg. C results in the formation of three different uranyl diphosphonate compounds, [H{sub 3}O]{sub 2}{l_brace}(UO{sub 2}){sub 6}[C{sub 6}H{sub 4}(PO{sub 3})(PO{sub 2}OH)]{sub 2}[C{sub 6}H{sub 4}(PO{sub 2}OH){sub 2}]{sub 2}[C{sub 6}H{sub 4}(PO{sub 3}){sub 2}]{r_brace}(H{sub 2}O){sub 2} (Ubbp-1), [H{sub 3}O]{sub 4}{l_brace}(UO{sub 2}){sub 4}[C{sub 6}H{sub 4}(PO{sub 3}){sub 2}]{sub 2}F{sub 4}{r_brace}.H{sub 2}O (Ubbp-2), and {l_brace}(UO{sub 2})[C{sub 6}H{sub 2}F{sub 2}(PO{sub 2}OH){sub 2}(H{sub 2}O){r_brace}{sub 2}.H{sub 2}O (Ubbp-3). The crystal structures of these compounds were determined by single crystal X-ray diffraction experiments. Ubbp-1 consists of UO{sub 7} pentagonal bipyramids that are bridged by the phosphonate moieties to form a three-dimensional pillared structure. Ubbp-2 is composed of UO{sub 5}F{sub 2} pentagonal bipyramids that are bridged through the phosphonate oxygen atoms into one-dimensional chains that are cross-linked by the phenyl spacers into a pillared structure. The structure of Ubbp-3 is a three-dimensional open-framework with large channels containing water molecules with internal dimensions of approximately 10.9x10.9 A. Ubbp-1 and Ubbp-2 fluoresce at room temperature. - Graphical Abstract: Illustration of the three-dimensional open-framework structure of {l_brace}(UO{sub 2})[C{sub 6}H{sub 2}F{sub 2}(PO{sub 2}OH){sub 2}(H{sub 2}O){r_brace}{sub 2}.H{sub 2}O viewed along the c-axis. The structure is constructed from UO{sub 7} units, pentagonal bipyramids=green, oxygen=red, phosphorus=magenta, carbon=black, hydrogen=white. Highlights: > The influence of the uranyl salt anions and pH were critically examined in relation to structural variation. > The acetate and nitrate counter ions of uranyl may be acting as structure directing agents. > The use of rigid phenyl spacer yield

  15. FY 2016-2018 Action Agenda Framework Webinar

    Broader source: Energy.gov [DOE]

    Learn about the EJ IWG’s Draft Action Agenda Framework. The Framework advances greater Federal agency collaboration to support holistic community-based solutions to address environmental justice issues in environmental protection, housing, transportation, economic development, energy policy, natural and cultural resources management and health disparities.

  16. A Bayesian Framework for SNP Identification

    SciTech Connect (OSTI)

    Webb-Robertson, Bobbie-Jo M.; Havre, Susan L.; Payne, Deborah A.

    2005-07-01

    Current proteomics techniques, such as mass spectrometry, focus on protein identification, usually ignoring most types of modifications beyond post-translational modifications, with the assumption that only a small number of peptides have to be matched to a protein for a positive identification. However, not all proteins are being identified with current techniques and improved methods to locate points of mutation are becoming a necessity. In the case when single-nucleotide polymorphisms (SNPs) are observed, brute force is the most common method to locate them, quickly becoming computationally unattractive as the size of the database associated with the model organism grows. We have developed a Bayesian model for SNPs, BSNP, incorporating evolutionary information at both the nucleotide and amino acid levels. Formulating SNPs as a Bayesian inference problem allows probabilities of interest to be easily obtained, for example the probability of a specific SNP or specific type of mutation over a gene or entire genome. Three SNP databases were observed in the evaluation of the BSNP model; the first SNP database is a disease specific gene in human, hemoglobin, the second is also a disease specific gene in human, p53, and the third is a more general SNP database for multiple genes in mouse. We validate that the BSNP model assigns higher posterior probabilities to the SNPs defined in all three separate databases than can be attributed to chance under specific evolutionary information, for example the amino acid model described by Majewski and Ott in conjunction with either the four-parameter nucleotide model by Bulmer or seven-parameter nucleotide model by Majewski and Ott.

  17. Bringing Water into an Integrated Assessment Framework

    SciTech Connect (OSTI)

    Izaurralde, Roberto C.; Thomson, Allison M.; Sands, Ronald; Pitcher, Hugh M.

    2010-11-30

    We developed a modeling capability to understand how water is allocated within a river basin and examined present and future water allocations among agriculture, energy production, other human requirements, and ecological needs. Water is an essential natural resource needed for food and fiber production, household and industrial uses, energy production, transportation, tourism and recreation, and the functioning of natural ecosystems. Anthropogenic climate change and population growth are anticipated to impose unprecedented pressure on water resources during this century. Pacific Northwest National Laboratory (PNNL) researchers have pioneered the development of integrated assessment (IA) models for the analysis of energy and economic systems under conditions of climate change. This Laboratory Directed Research and Development (LDRD) effort led to the development of a modeling capability to evaluate current and future water allocations between human requirements and ecosystem services. The Water Prototype Model (WPM) was built in STELLA, a computer modeling package with a powerful interface that enables users to construct dynamic models to simulate and integrate many processes (biological, hydrological, economics, sociological). A 150,404-km2 basin in the United States (U.S.) Pacific Northwest region served as the platform for the development of the WPM. About 60% of the study basin is in the state of Washington with the rest in Oregon. The Columbia River runs through the basin for 874 km, starting at the international border with Canada and ending (for the purpose of the simulation) at The Dalles dam. Water enters the basin through precipitation and from streamflows originating from the Columbia River at the international border with Canada, the Spokane River, and the Snake River. Water leaves the basin through evapotranspiration, consumptive uses (irrigation, livestock, domestic, commercial, mining, industrial, and off-stream power generation), and streamflow

  18. Toward “optimal” integration of terrestrial biosphere models

    SciTech Connect (OSTI)

    Schwalm, Christopher R.; Huntingzger, Deborah; Fisher, Joshua B.; Michalak, A. M.; Bowman, Kevin; Cias, Philippe; Cook, Robert B.; El-Masri, Bassil; Hayes, Daniel J.; Huang, Maoyi; Ito, A.; Jain, Atul K.; King, Anthony W.; Lei, Huimin; Liu, Junjie; Lu, Chaoqun; Mao, Jiafu; Peng, Shushi; Poulter, Benjamin; Ricciuto, Daniel M.; Schaefer, Kevin; Shi, Xiaoying; Tao, Bo; Tian, Hanqin; Wang, Weile; Wei, Yaxing; Yang, Jia; Zeng, Ning

    2015-06-10

    Multi-model ensembles (MME) are commonplace in Earth system modeling. Here we perform MME integration using a 10-member ensemble of terrestrial biosphere models (TBMs) from the Multi-scale synthesis and Terrestrial Model Intercomparison Project (MsTMIP). We contrast optimal (skill-based for present-day carbon cycling) versus naïve (“one model – one vote”) integration. MsTMIP optimal and naïve mean land sink strength estimates (–1.16 vs. –1.15 Pg C per annum respectively) are statistically indistinguishable. This holds also for grid cell values and extends to gross uptake, biomass, and net ecosystem productivity. TBM skill is similarly indistinguishable. The added complexity of skill-based integration does not materially change MME values. This suggests that carbon metabolism has predictability limits and/or that all models and references are misspecified. Resolving this issue requires addressing specific uncertainty types (initial conditions, structure, references) and a change in model development paradigms currently dominant in the TBM community.

  19. NMR relaxation and exchange in metal-organic frameworks for surface area screening

    SciTech Connect (OSTI)

    Chen, JJ; Mason, JA; Bloch, ED; Gygi, D; Long, JR; Reimer, JA

    2015-03-15

    We describe a robust screening technique that correlates the surface area of metal organic frameworks to the proton T-2 relaxation behavior of imbibed solvent at low field (13 MHz). In frameworks with small pore sizes (<1 nm) or strong solvent-framework interactions, diffusional exchange between the pore-confined and inter-particle solvent populations remains slow compared to the T-2 of the pore-confined solvent, allowing for a direct porosity analysis of the T-2 spectrum obtained from Laplace inversions. Increases in framework pore-size (>1 nm) lead to corresponding increases in the rate of solvent exchange, as confirmed by T-2 relaxation exchange (REXSY) experiments; increases in the pore size also increases the T-2 of the pore-confined solvent. The combination of these two effects results in comparable rates of relaxation and exchange, which precludes the direct analysis of Laplace inversions. Thus, two- and three-site kinetics models were applied to extract porosity from relaxation decays, thereby improving the utility of the porosity screening tool. (C) 2014 Elsevier Inc. All rights reserved.

  20. An Energy Based Fatigue Life Prediction Framework for In-Service Structural Components

    SciTech Connect (OSTI)

    H. Ozaltun; M. H.H. Shen; T. George; C. Cross

    2011-06-01

    An energy based fatigue life prediction framework has been developed for calculation of remaining fatigue life of in service gas turbine materials. The purpose of the life prediction framework is to account aging effect caused by cyclic loadings on fatigue strength of gas turbine engines structural components which are usually designed for very long life. Previous studies indicate the total strain energy dissipated during a monotonic fracture process and a cyclic process is a material property that can be determined by measuring the area underneath the monotonic true stress-strain curve and the sum of the area within each hysteresis loop in the cyclic process, respectively. The energy-based fatigue life prediction framework consists of the following entities: (1) development of a testing procedure to achieve plastic energy dissipation per life cycle and (2) incorporation of an energy-based fatigue life calculation scheme to determine the remaining fatigue life of in-service gas turbine materials. The accuracy of the remaining fatigue life prediction method was verified by comparison between model approximation and experimental results of Aluminum 6061-T6. The comparison shows promising agreement, thus validating the capability of the framework to produce accurate fatigue life prediction.