National Library of Energy BETA

Sample records for bottom-up process modeling

  1. Bottom-up coarse-grained models that accurately describe the...

    Office of Scientific and Technical Information (OSTI)

    the CG models accurately reproduce the equilibrium density, compressibility, and average ... CORRELATIONS; DENSITY; ENERGY DENSITY; EQUILIBRIUM; FLUCTUATIONS; HEPTANE; LIQUIDS; ...

  2. Bottom-up Representation of Industrial Energy Efficiency Technologies in Integrated Assessment Models for the Cement Sector

    SciTech Connect (OSTI)

    Sathaye, J.; Xu, T.; Galitsky, C.

    2010-08-15

    Adoption of efficient end-use technologies is one of the key measures for reducing greenhouse gas (GHG) emissions. How to effectively analyze and manage the costs associated with GHG reductions becomes extremely important for the industry and policy makers around the world. Energy-climate (EC) models are often used for analyzing the costs of reducing GHG emissions for various emission-reduction measures, because an accurate estimation of these costs is critical for identifying and choosing optimal emission reduction measures, and for developing related policy options to accelerate market adoption and technology implementation. However, accuracies of assessing of GHG-emission reduction costs by taking into account the adoption of energy efficiency technologies will depend on how well these end-use technologies are represented in integrated assessment models (IAM) and other energy-climate models.

  3. Bottoms Up. [report on the Defense Department] (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    Title: Bottoms Up. report on the Defense Department The open quotesBottoms Up ... Country of Publication: United States Language: English Subject: 45 MILITARY TECHNOLOGY, ...

  4. Development of Bottom-up Representation of Industrial Energy Efficiency Technologies in Integrated Assessment Models for the Iron and Steel Sector

    SciTech Connect (OSTI)

    Xu, T.T.; Sathaye, J.; Galitsky, C.

    2010-09-30

    Adoption of efficient end-use technologies is one of the key measures for reducing greenhouse gas (GHG) emissions. With the working of energy programs and policies on carbon regulation, how to effectively analyze and manage the costs associated with GHG reductions become extremely important for the industry and policy makers around the world. Energy-climate (EC) models are often used for analyzing the costs of reducing GHG emissions (e.g., carbon emission) for various emission-reduction measures, because an accurate estimation of these costs is critical for identifying and choosing optimal emission reduction measures, and for developing related policy options to accelerate market adoption and technology implementation. However, accuracies of assessing of GHG-emission reduction costs by taking into account the adoption of energy efficiency technologies will depend on how well these end-use technologies are represented in integrated assessment models (IAM) and other energy-climate models. In this report, we first conduct brief overview on different representations of end-use technologies (mitigation measures) in various energy-climate models, followed by problem statements, and a description of the basic concepts of quantifying the cost of conserved energy including integrating non-regrets options. A non-regrets option is defined as a GHG reduction option that is cost effective, without considering their additional benefits related to reducing GHG emissions. Based upon these, we develop information on costs of mitigation measures and technological change. These serve as the basis for collating the data on energy savings and costs for their future use in integrated assessment models. In addition to descriptions of the iron and steel making processes, and the mitigation measures identified in this study, the report includes tabulated databases on costs of measure implementation, energy savings, carbon-emission reduction, and lifetimes. The cost curve data on mitigation

  5. Bottom-up graphene nanoribbon field-effect transistors

    SciTech Connect (OSTI)

    Bennett, Patrick B.; Department of Electrical Engineering and Computer Sciences, University of California, Berkeley, California 94720 ; Pedramrazi, Zahra; Madani, Ali; Chen, Yen-Chia; Crommie, Michael F.; Materials Sciences Division, Lawrence Berkeley National Laboratories, Berkeley, California 94720 ; Oteyza, Dimas G. de; Centro de Física de Materiales CSIC Chen, Chen; Fischer, Felix R.; Materials Sciences Division, Lawrence Berkeley National Laboratories, Berkeley, California 94720 ; Bokor, Jeffrey; Materials Sciences Division, Lawrence Berkeley National Laboratories, Berkeley, California 94720

    2013-12-16

    Recently developed processes have enabled bottom-up chemical synthesis of graphene nanoribbons (GNRs) with precise atomic structure. These GNRs are ideal candidates for electronic devices because of their uniformity, extremely narrow width below 1 nm, atomically perfect edge structure, and desirable electronic properties. Here, we demonstrate nano-scale chemically synthesized GNR field-effect transistors, made possible by development of a reliable layer transfer process. We observe strong environmental sensitivity and unique transport behavior characteristic of sub-1 nm width GNRs.

  6. Assembly of a Molecular Needle, from the Bottom Up

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

    Assembly of a Molecular Needle, from the Bottom Up Assembly of a Molecular Needle, from the Bottom Up Print Wednesday, 21 December 2005 00:00 Many pathogenic bacteria use a specialized secretion system to inject virulence proteins directly into the cells they infect. The injected proteins, by mimicking host-cell mechanisms, can then subvert normal cellular function. The type III secretion system (TTSS) is a sophisticated protein complex with an overall shape similar to a hypodermic needle. More

  7. Assembly of a Molecular Needle, from the Bottom Up

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

    Assembly of a Molecular Needle, from the Bottom Up Print Many pathogenic bacteria use a specialized secretion system to inject virulence proteins directly into the cells they infect. The injected proteins, by mimicking host-cell mechanisms, can then subvert normal cellular function. The type III secretion system (TTSS) is a sophisticated protein complex with an overall shape similar to a hypodermic needle. More than twenty unique types of proteins are required for its assembly, most of which are

  8. Assembly of a Molecular Needle, from the Bottom Up

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

    Assembly of a Molecular Needle, from the Bottom Up Print Many pathogenic bacteria use a specialized secretion system to inject virulence proteins directly into the cells they infect. The injected proteins, by mimicking host-cell mechanisms, can then subvert normal cellular function. The type III secretion system (TTSS) is a sophisticated protein complex with an overall shape similar to a hypodermic needle. More than twenty unique types of proteins are required for its assembly, most of which are

  9. Assembly of a Molecular Needle, from the Bottom Up

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

    Assembly of a Molecular Needle, from the Bottom Up Print Many pathogenic bacteria use a specialized secretion system to inject virulence proteins directly into the cells they infect. The injected proteins, by mimicking host-cell mechanisms, can then subvert normal cellular function. The type III secretion system (TTSS) is a sophisticated protein complex with an overall shape similar to a hypodermic needle. More than twenty unique types of proteins are required for its assembly, most of which are

  10. Assembly of a Molecular Needle, from the Bottom Up

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

    Assembly of a Molecular Needle, from the Bottom Up Print Many pathogenic bacteria use a specialized secretion system to inject virulence proteins directly into the cells they infect. The injected proteins, by mimicking host-cell mechanisms, can then subvert normal cellular function. The type III secretion system (TTSS) is a sophisticated protein complex with an overall shape similar to a hypodermic needle. More than twenty unique types of proteins are required for its assembly, most of which are

  11. Piezoresistive characterization of bottom-up, n-type silicon microwires undergoing bend deformation

    SciTech Connect (OSTI)

    McClarty, Megan M.; Oliver, Derek R. E-mail: Derek.Oliver@umanitoba.ca; Bruce, Jared P.; Freund, Michael S. E-mail: Derek.Oliver@umanitoba.ca

    2015-01-12

    The piezoresistance of silicon has been studied over the past few decades in order to characterize the material's unique electromechanical properties and investigate their wider applicability. While bulk and top-down (etched) micro- and nano-wires have been studied extensively, less work exists regarding bottom-up grown microwires. A facile method is presented for characterizing the piezoresistance of released, phosphorus-doped silicon microwires that have been grown, bottom-up, via a chemical vapour deposition, vapour-liquid-solid process. The method uses conductive tungsten probes to simultaneously make electrical measurements via direct ohmic contact and apply mechanical strain via bend deformation. These microwires display piezoresistive coefficients within an order of magnitude of those expected for bulk n-type silicon; however, they show an anomalous response at degenerate doping concentrations (?10{sup 20?}cm{sup ?3}) when compared to lower doping concentrations (?10{sup 17?}cm{sup ?3}), with a stronger piezoresistive coefficient exhibited for the more highly doped wires. This response is postulated to be due to the different growth mechanism of bottom-up microwires as compared to top-down.

  12. Bottom Up and Country Led: A New Framework for Climate Action...

    Open Energy Info (EERE)

    transition strategically to low-carbon economic development while bolstering their resilience to the effects of climate change." References "Bottom Up and Country Led: A New...

  13. Bottom-Up Cost Analysis of a High Concentration PV Module; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    Horowitz, K.; Woodhouse, M.; Lee, H.; Smestad, G.

    2015-04-13

    We present a bottom-up model of III-V multi-junction cells, as well as a high concentration PV (HCPV) module. We calculate $0.65/Wp(DC) manufacturing costs for our model HCPV module design with today’s capabilities, and find that reducing cell costs and increasing module efficiency offer the promising pathways for future cost reductions. Cell costs could be significantly reduced via an increase in manufacturing scale, substrate reuse, and improved manufacturing yields. We also identify several other significant drivers of HCPV module costs, including the Fresnel lens primary optic, module housing, thermal management, and the receiver board. These costs could potentially be lowered by employing innovative module designs.

  14. Bottom-Up Energy Analysis System - Methodology and Results

    SciTech Connect (OSTI)

    McNeil, Michael A.; Letschert, Virginie E.; Stephane, de la Rue du Can; Ke, Jing

    2012-06-15

    The main objective of the development of BUENAS is to provide a global model with sufficient detail and accuracy for technical assessment of policy measures such as energy efficiency standards and labeling (EES&L) programs. In most countries where energy efficiency policies exist, the initial emphasis is on household appliances and lighting. Often, equipment used in commercial buildings, particularly heating, air conditioning and ventilation (HVAC) is also covered by EES&L programs. In the industrial sector, standards and labeling generally covers electric motors and distribution transformers, although a few more types of industrial equipment are covered by some programs, and there is a trend toward including more of them. In order to make a comprehensive estimate of the total potential impacts, development of the model prioritized coverage of as many end uses commonly targeted by EES&L programs as possible, for as many countries as possible.

  15. An integrated top-down and bottom-up strategy for characterization protein isoforms and modifications

    SciTech Connect (OSTI)

    Wu, Si; Tolic, Nikola; Tian, Zhixin; Robinson, Errol W.; Pasa-Tolic, Ljiljana

    2011-04-15

    Bottom-up and top-down strategies are two commonly used methods for mass spectrometry (MS) based protein identification; each method has its own advantages and disadvantages. In this chapter, we describe an integrated top-down and bottom-up approach facilitated by concurrent liquid chromatography-mass spectrometry (LC-MS) analysis and fraction collection for comprehensive high-throughput intact protein profiling. The approach employs a high resolution reversed phase (RP) LC separation coupled with LC eluent fraction collection and concurrent on-line MS with a high field (12 Tesla) Fourier-transform ion cyclotron resonance (FTICR) mass spectrometer. Protein elusion profiles and tentative modified protein identification are made using detected intact protein mass in conjunction with bottom-up protein identifications from the enzymatic digestion and analysis of corresponding LC fractions. Specific proteins of biological interest are incorporated into a target ion list for subsequent off-line gas-phase fragmentation that uses an aliquot of the original collected LC fraction, an aliquot of which was also used for bottom-up analysis.

  16. Oriented bottom-up growth of armchair graphene nanoribbons on germanium

    DOE Patents [OSTI]

    Arnold, Michael Scott; Jacobberger, Robert Michael

    2016-03-15

    Graphene nanoribbon arrays, methods of growing graphene nanoribbon arrays and electronic and photonic devices incorporating the graphene nanoribbon arrays are provided. The graphene nanoribbons in the arrays are formed using a scalable, bottom-up, chemical vapor deposition (CVD) technique in which the (001) facet of the germanium is used to orient the graphene nanoribbon crystals along the [110] directions of the germanium.

  17. Top-down and bottom-up definitions of human failure events in human reliability analysis

    SciTech Connect (OSTI)

    Boring, Ronald Laurids

    2014-10-01

    In the probabilistic risk assessments (PRAs) used in the nuclear industry, human failure events (HFEs) are determined as a subset of hardware failures, namely those hardware failures that could be triggered by human action or inaction. This approach is top-down, starting with hardware faults and deducing human contributions to those faults. Elsewhere, more traditionally human factors driven approaches would tend to look at opportunities for human errors first in a task analysis and then identify which of those errors is risk significant. The intersection of top-down and bottom-up approaches to defining HFEs has not been carefully studied. Ideally, both approaches should arrive at the same set of HFEs. This question is crucial, however, as human reliability analysis (HRA) methods are generalized to new domains like oil and gas. The HFEs used in nuclear PRAs tend to be top-down—defined as a subset of the PRA—whereas the HFEs used in petroleum quantitative risk assessments (QRAs) often tend to be bottom-up—derived from a task analysis conducted by human factors experts. The marriage of these approaches is necessary in order to ensure that HRA methods developed for top-down HFEs are also sufficient for bottom-up applications.

  18. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

    SciTech Connect (OSTI)

    Trment, Sbastien; Rousseau, Bernard, E-mail: bernard.rousseau@u-psud.fr [Laboratoire de Chimie-Physique, UMR 8000 CNRS, Universit Paris-Sud, Orsay (France)] [Laboratoire de Chimie-Physique, UMR 8000 CNRS, Universit Paris-Sud, Orsay (France); Schnell, Benot; Petitjean, Laurent; Couty, Marc [Manufacture Franaise des Pneumatiques MICHELIN, Centre de Ladoux, 23 place des Carmes, 63000 Clermont-Ferrand (France)] [Manufacture Franaise des Pneumatiques MICHELIN, Centre de Ladoux, 23 place des Carmes, 63000 Clermont-Ferrand (France)

    2014-04-07

    We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems.

  19. Enhancing Bottom-up and Top-down Proteomic Measurements with Ion Mobility Separations

    SciTech Connect (OSTI)

    Baker, Erin Shammel; Burnum-Johnson, Kristin E.; Ibrahim, Yehia M.; Orton, Daniel J.; Monroe, Matthew E.; Kelly, Ryan T.; Moore, Ronald J.; Zhang, Xing; Theberge, Roger; Costello, Catherine E; Smith, Richard D.

    2015-07-03

    Proteomic measurements with greater throughput, sensitivity and additional structural information enhance the in-depth characterization of complex mixtures and targeted studies with additional information and higher confidence. While liquid chromatography separation coupled with mass spectrometry (LC-MS) measurements have provided information on thousands of proteins in different sample types, the additional of another rapid separation stage providing structural information has many benefits for analyses. Technical advances in ion funnels and multiplexing have enabled ion mobility separations to be easily and effectively coupled with LC-MS proteomics to enhance the information content of measurements. Herein, we report on applications illustrating increased sensitivity, throughput, and structural information by utilizing IMS-MS and LC-IMS-MS measurements for both bottom-up and top-down proteomics measurements.

  20. Enhancing Bottom-up and Top-down Proteomic Measurements with Ion Mobility Separations

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

    Baker, Erin Shammel; Burnum-Johnson, Kristin E.; Ibrahim, Yehia M.; Orton, Daniel J.; Monroe, Matthew E.; Kelly, Ryan T.; Moore, Ronald J.; Zhang, Xing; Theberge, Roger; Costello, Catherine E.; et al

    2015-07-03

    Proteomic measurements with greater throughput, sensitivity and additional structural information enhance the in-depth characterization of complex mixtures and targeted studies with additional information and higher confidence. While liquid chromatography separation coupled with mass spectrometry (LC-MS) measurements have provided information on thousands of proteins in different sample types, the additional of another rapid separation stage providing structural information has many benefits for analyses. Technical advances in ion funnels and multiplexing have enabled ion mobility separations to be easily and effectively coupled with LC-MS proteomics to enhance the information content of measurements. Finally, herein, we report on applications illustrating increased sensitivity, throughput,more » and structural information by utilizing IMS-MS and LC-IMS-MS measurements for both bottom-up and top-down proteomics measurements.« less

  1. A bottom-up engineering estimate of the aggregate heating andcooling loads of the entire U.S. building stock

    SciTech Connect (OSTI)

    Huang, Yu Joe; Brodrick, Jim

    2000-08-01

    A recently completed project for the U.S. Department of Energy's (DOE) Office of Building Equipment combined DOE-2 results for a large set of prototypical commercial and residential buildings with data from the Energy Information Administration (EIA) residential and commercial energy consumption surveys (RECS, CBECS) to estimate the total heating and cooling loads in U.S. buildings attributable to different shell components such as windows, roofs, walls, etc., internal processes, and space-conditioning systems. This information is useful for estimating the national conservation potentials for DOE's research and market transformation activities in building energy efficiency. The prototypical building descriptions and DOE-2 input files were developed from 1986 to 1992 to provide benchmark hourly building loads for the Gas Research Institute (GRI) and include 112 single-family, 66 multi-family, and 481 commercial building prototypes. The DOE study consisted of two distinct tasks : (1) perform DOE-2 simulations for the prototypical buildings and develop methods to extract the heating and cooling loads attributable to the different building components; and (2) estimate the number of buildings or floor area represented by each prototypical building based on EIA survey information. These building stock data were then multiplied by the simulated component loads to derive aggregated totals by region, vintage, and building type. The heating and cooling energy consumption of the national building stock estimated by this bottom-up engineering approach was found to agree reasonably well with estimates from other sources, although significant differences were found for certain end-uses. The main added value from this study, however, is the insight it provides about the contributing factors behind this energy consumption, and what energy savings can be expected from efficiency improvements for different building components by region, vintage, and building type.

  2. Assessment of Historic Trend in Mobility and Energy Use in India Transportation Sector Using Bottom-up Approach

    SciTech Connect (OSTI)

    Zhou, Nan; McNeil, Michael A.

    2009-05-01

    Transportation mobility in India has increased significantly in the past decades. From 1970 to 2000, motorized mobility (passenger-km) has risen by 888%, compared with an 88% population growth (Singh,2006). This contributed to many energy and environmental issues, and an energy strategy incorporates efficiency improvement and other measures needs to be designed. Unfortunately, existing energy data do not provide information on driving forces behind energy use and sometime show large inconsistencies. Many previous studies address only a single transportation mode such as passenger road travel; did not include comprehensive data collection or analysis has yet been done, or lack detail on energy demand by each mode and fuel mix. The current study will fill a considerable gap in current efforts, develop a data base on all transport modes including passenger air and water, and freight in order to facilitate the development of energy scenarios and assess significance of technology potential in a global climate change model. An extensive literature review and data collection has been done to establish the database with breakdown of mobility, intensity, distance, and fuel mix of all transportation modes. Energy consumption was estimated and compared with aggregated transport consumption reported in IEA India transportation energy data. Different scenarios were estimated based on different assumptions on freight road mobility. Based on the bottom-up analysis, we estimated that the energy consumption from 1990 to 2000 increased at an annual growth rate of 7% for the mid-range road freight growth case and 12% for the high road freight growth case corresponding to the scenarios in mobility, while the IEA data only shows a 1.7% growth rate in those years.

  3. Benchmarking Non-Hardware Balance-of-System (Soft) Costs for U.S. Photovoltaic Systems, Using a Bottom-Up Approach and Installer Survey - Second Edition

    SciTech Connect (OSTI)

    Friedman, B.; Ardani, K.; Feldman, D.; Citron, R.; Margolis, R.; Zuboy, J.

    2013-10-01

    This report presents results from the second U.S. Department of Energy (DOE) sponsored, bottom-up data-collection and analysis of non-hardware balance-of-system costs -- often referred to as 'business process' or 'soft' costs -- for U.S. residential and commercial photovoltaic (PV) systems. In service to DOE's SunShot Initiative, annual expenditure and labor-hour-productivity data are analyzed to benchmark 2012 soft costs related to (1) customer acquisition and system design (2) permitting, inspection, and interconnection (PII). We also include an in-depth analysis of costs related to financing, overhead, and profit. Soft costs are both a major challenge and a major opportunity for reducing PV system prices and stimulating SunShot-level PV deployment in the United States. The data and analysis in this series of benchmarking reports are a step toward the more detailed understanding of PV soft costs required to track and accelerate these price reductions.

  4. The Bottom-Up Approach forThermoelectric Nanocomposites, plusƒ |

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

    Energy Damien LaVera Damien LaVera Deputy Director, Office of Public Affairs Today, the Blue Ribbon Commission on America's Nuclear Future issued a draft of its recommendations. The Obama Administration continues to believe that nuclear energy has an important role to play as America moves to a clean energy future. As part of our commitment to restarting the American nuclear industry and creating thousands of new jobs and export opportunities in the process, we are committed to finding a

  5. Bottom-up, decision support system development : a wetlandsalinity management application in California's San Joaquin Valley

    SciTech Connect (OSTI)

    Quinn, Nigel W.T.

    2006-05-10

    Seasonally managed wetlands in the Grasslands Basin ofCalifornia's San Joaquin Valley provide food and shelter for migratorywildfowl during winter months and sport for waterfowl hunters during theannual duck season. Surface water supply to these wetland contain saltwhich, when drained to the San Joaquin River during the annual drawdownperiod, negatively impacts downstream agricultural riparian waterdiverters. Recent environmental regulation, limiting discharges salinityto the San Joaquin River and primarily targeting agricultural non-pointsources, now addresses return flows from seasonally managed wetlands.Real-time water quality management has been advocated as a means ofmatching wetland return flows to the assimilative capacity of the SanJoaquin River. Past attempts to build environmental monitoring anddecision support systems to implement this concept have failed forreasons that are discussed in this paper. These reasons are discussed inthe context of more general challenges facing the successfulimplementation of environmental monitoring, modelling and decisionsupport systems. The paper then provides details of a current researchand development project which will ultimately provide wetland managerswith the means of matching salt exports with the available assimilativecapacity of the San Joaquin River, when fully implemented. Manipulationof the traditional wetland drawdown comes at a potential cost to thesustainability of optimal wetland moist soil plant habitat in thesewetlands - hence the project provides appropriate data and a feedback andresponse mechanism for wetland managers to balance improvements to SanJoaquin River quality with internally-generated information on the healthof the wetland resource. The author concludes the paper by arguing thatthe architecture of the current project decision support system, whencoupled with recent advances in environmental data acquisition, dataprocessing and information dissemination technology, holds significantpromise

  6. Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

    SciTech Connect (OSTI)

    Deichmann, Gregor; Marcon, Valentina; Vegt, Nico F. A. van der

    2014-12-14

    Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived from fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics.

  7. Constructing Ordered Sensitized Heterojunctions: Bottom-Up Electrochemical Synthesis of p-Type Semiconductors in Oriented n-TiO2 Nanotube Arrays

    SciTech Connect (OSTI)

    Wang, Q.; Zhu, K.; Neale, N. R.; Frank. A. J.

    2009-01-01

    Fabrication of efficient semiconductor-sensitized bulk heterojunction solar cells requires the complete filling of the pore system of one semiconductor (host) material with nanoscale dimensions (<100 nm) with a different semiconductor (guest) material. Because of the small pore size and electrical conductivity of the host material, it is challenging to employ electrochemical approaches to fill the entire pore network. Typically, during the electrochemical deposition process, the guest material blocks the pores of the host, precluding complete pore filling. We describe a general synthetic strategy for spatially controlling the growth of p-type semiconductors in the nanopores of electrically conducting n-type materials. As an illustration of this strategy, we report on the facile electrochemical deposition of p-CuInSe{sub 2} in nanoporous anatase n-TiO{sub 2} oriented nanotube arrays and nanoparticle films. We show that by controlling the ambipolar diffusion length the p-type semiconductors can be deposited from the bottom-up, resulting in complete pore filling.

  8. Biosphere Process Model Report

    SciTech Connect (OSTI)

    J. Schmitt

    2000-05-25

    To evaluate the postclosure performance of a potential monitored geologic repository at Yucca Mountain, a Total System Performance Assessment (TSPA) will be conducted. Nine Process Model Reports (PMRs), including this document, are being developed to summarize the technical basis for each of the process models supporting the TSPA model. These reports cover the following areas: (1) Integrated Site Model; (2) Unsaturated Zone Flow and Transport; (3) Near Field Environment; (4) Engineered Barrier System Degradation, Flow, and Transport; (5) Waste Package Degradation; (6) Waste Form Degradation; (7) Saturated Zone Flow and Transport; (8) Biosphere; and (9) Disruptive Events. Analysis/Model Reports (AMRs) contain the more detailed technical information used to support TSPA and the PMRs. The AMRs consists of data, analyses, models, software, and supporting documentation that will be used to defend the applicability of each process model for evaluating the postclosure performance of the potential Yucca Mountain repository system. This documentation will ensure the traceability of information from its source through its ultimate use in the TSPA-Site Recommendation (SR) and in the National Environmental Policy Act (NEPA) analysis processes. The objective of the Biosphere PMR is to summarize (1) the development of the biosphere model, and (2) the Biosphere Dose Conversion Factors (BDCFs) developed for use in TSPA. The Biosphere PMR does not present or summarize estimates of potential radiation doses to human receptors. Dose calculations are performed as part of TSPA and will be presented in the TSPA documentation. The biosphere model is a component of the process to evaluate postclosure repository performance and regulatory compliance for a potential monitored geologic repository at Yucca Mountain, Nevada. The biosphere model describes those exposure pathways in the biosphere by which radionuclides released from a potential repository could reach a human receptor

  9. Foam process models.

    SciTech Connect (OSTI)

    Moffat, Harry K.; Noble, David R.; Baer, Thomas A.; Adolf, Douglas Brian; Rao, Rekha Ranjana; Mondy, Lisa Ann

    2008-09-01

    In this report, we summarize our work on developing a production level foam processing computational model suitable for predicting the self-expansion of foam in complex geometries. The model is based on a finite element representation of the equations of motion, with the movement of the free surface represented using the level set method, and has been implemented in SIERRA/ARIA. An empirically based time- and temperature-dependent density model is used to encapsulate the complex physics of foam nucleation and growth in a numerically tractable model. The change in density with time is at the heart of the foam self-expansion as it creates the motion of the foam. This continuum-level model uses an homogenized description of foam, which does not include the gas explicitly. Results from the model are compared to temperature-instrumented flow visualization experiments giving the location of the foam front as a function of time for our EFAR model system.

  10. Bottoms-Up In-Situ Vitrification Of Hard-to-Treat Buried Mixed Wastes, CRADA Final Report ORNL99-0543

    SciTech Connect (OSTI)

    Spalding, B. P. [ORNL] [ORNL; Farrar, Lawrence [Montec Research] [Montec Research

    2000-01-01

    This Phase I project was designed to demonstrate feasibility of in situ waste destruction and vitrification technology as a means of remediating hard-to-treat buried radioactive and hazardous wastes and focused on proving viability of the concentric graphite arc melter technique as a robust, safe, and economic tool for use as the IWDV process heat source. Oak Ridge National Laboratory provided technical support to Montec Research including the volatile behavior of elements during silicate melting operations and temperature viscosity modeling of silicate melts. Further research will be needed to develop this technology into a competitive remediation technique

  11. Radiolysis Process Model

    SciTech Connect (OSTI)

    Buck, Edgar C.; Wittman, Richard S.; Skomurski, Frances N.; Cantrell, Kirk J.; McNamara, Bruce K.; Soderquist, Chuck Z.

    2012-07-17

    Assessing the performance of spent (used) nuclear fuel in geological repository requires quantification of time-dependent phenomena that may influence its behavior on a time-scale up to millions of years. A high-level waste repository environment will be a dynamic redox system because of the time-dependent generation of radiolytic oxidants and reductants and the corrosion of Fe-bearing canister materials. One major difference between used fuel and natural analogues, including unirradiated UO2, is the intense radiolytic field. The radiation emitted by used fuel can produce radiolysis products in the presence of water vapor or a thin-film of water (including OH• and H• radicals, O2-, eaq, H2O2, H2, and O2) that may increase the waste form degradation rate and change radionuclide behavior. H2O2 is the dominant oxidant for spent nuclear fuel in an O2 depleted water environment, the most sensitive parameters have been identified with respect to predictions of a radiolysis model under typical conditions. As compared with the full model with about 100 reactions it was found that only 30-40 of the reactions are required to determine [H2O2] to one part in 10–5 and to preserve most of the predictions for major species. This allows a systematic approach for model simplification and offers guidance in designing experiments for validation.

  12. Kinetic Modeling of Microbiological Processes

    SciTech Connect (OSTI)

    Liu, Chongxuan; Fang, Yilin

    2012-09-17

    Kinetic description of microbiological processes is vital for the design and control of microbe-based biotechnologies such as waste water treatment, petroleum oil recovery, and contaminant attenuation and remediation. Various models have been proposed to describe microbiological processes. This editorial article discusses the advantages and limiation of these modeling approaches in cluding tranditional, Monod-type models and derivatives, and recently developed constraint-based approaches. The article also offers the future direction of modeling researches that best suit for petroleum and environmental biotechnologies.

  13. Substation automation -- a ``bottoms up`` approach

    SciTech Connect (OSTI)

    Thomas, J.

    1996-10-01

    The proliferation of multi-purpose intelligent electronic devices in substations brought the availability of abundant and often overlapping data at the substation. This data can be used for improving the operation and maintenance of the substations and the entire power system. The objective of substation automation is to use technology to gather, consolidate and utilize this data for increasing the efficiency of power system operation and maintenance. Often automation functions are developed and offered around the capabilities of the preferred hardware and software of the integrator. Emphasis is placed on hardware, software and communication protocols rather than need, methodology and application. This can result in over-automation with complex, expensive and ineffective systems, or under-automation that fails to achieve the user`s objectives. The objective is to select appropriate hardware, software and methodology to build the most cost effective system to get the desired results. This paper describes steps to ensure the successful implementation of substation automation.

  14. Cupola Furnace Computer Process Model

    SciTech Connect (OSTI)

    Seymour Katz

    2004-12-31

    The cupola furnace generates more than 50% of the liquid iron used to produce the 9+ million tons of castings annually. The cupola converts iron and steel into cast iron. The main advantages of the cupola furnace are lower energy costs than those of competing furnaces (electric) and the ability to melt less expensive metallic scrap than the competing furnaces. However the chemical and physical processes that take place in the cupola furnace are highly complex making it difficult to operate the furnace in optimal fashion. The results are low energy efficiency and poor recovery of important and expensive alloy elements due to oxidation. Between 1990 and 2004 under the auspices of the Department of Energy, the American Foundry Society and General Motors Corp. a computer simulation of the cupola furnace was developed that accurately describes the complex behavior of the furnace. When provided with the furnace input conditions the model provides accurate values of the output conditions in a matter of seconds. It also provides key diagnostics. Using clues from the diagnostics a trained specialist can infer changes in the operation that will move the system toward higher efficiency. Repeating the process in an iterative fashion leads to near optimum operating conditions with just a few iterations. More advanced uses of the program have been examined. The program is currently being combined with an ''Expert System'' to permit optimization in real time. The program has been combined with ''neural network'' programs to affect very easy scanning of a wide range of furnace operation. Rudimentary efforts were successfully made to operate the furnace using a computer. References to these more advanced systems will be found in the ''Cupola Handbook''. Chapter 27, American Foundry Society, Des Plaines, IL (1999).

  15. Process modeling and industrial energy use

    SciTech Connect (OSTI)

    Howe, S O; Pilati, D A; Sparrow, F T

    1980-11-01

    How the process models developed at BNL are used to analyze industrial energy use is described and illustrated. Following a brief overview of the industry modeling program, the general methodology of process modeling is discussed. The discussion highlights the important concepts, contents, inputs, and outputs of a typical process model. A model of the US pulp and paper industry is then discussed as a specific application of process modeling methodology. Case study results from the pulp and paper model illustrate how process models can be used to analyze a variety of issues. Applications addressed with the case study results include projections of energy demand, conservation technology assessment, energy-related tax policies, and sensitivity analysis. A subsequent discussion of these results supports the conclusion that industry process models are versatile and powerful tools for energy end-use modeling and conservation analysis. Information on the current status of industry models at BNL is tabulated.

  16. MODEL OF DIFFUSERS / PERMEATORS FOR HYDROGEN PROCESSING

    SciTech Connect (OSTI)

    Hang, T; William Jacobs, W

    2007-08-27

    Palladium-silver (Pd-Ag) diffusers are mainstays of hydrogen processing. Diffusers separate hydrogen from inert species such as nitrogen, argon or helium. The tubing becomes permeable to hydrogen when heated to more than 250 C and a differential pressure is created across the membrane. The hydrogen diffuses better at higher temperatures. Experimental or experiential results have been the basis for determining or predicting a diffuser's performance. However, the process can be mathematically modeled, and comparison to experimental or other operating data can be utilized to improve the fit of the model. A reliable model-based diffuser system design is the goal which will have impacts on tritium and hydrogen processing. A computer model has been developed to solve the differential equations for diffusion given the operating boundary conditions. The model was compared to operating data for a low pressure diffuser system. The modeling approach and the results are presented in this paper.

  17. Fuel Conditioning Facility Electrorefiner Process Model

    SciTech Connect (OSTI)

    DeeEarl Vaden

    2005-10-01

    The Fuel Conditioning Facility at the Idaho National Laboratory processes spent nuclear fuel from the Experimental Breeder Reactor II using electro-metallurgical treatment. To process fuel without waiting for periodic sample analyses to assess process conditions, an electrorefiner process model predicts the composition of the electrorefiner inventory and effluent streams. For the chemical equilibrium portion of the model, the two common methods for solving chemical equilibrium problems, stoichiometric and non stoichiometric, were investigated. In conclusion, the stoichiometric method produced equilibrium compositions close to the measured results whereas the non stoichiometric method did not.

  18. Combined dispersion & explosion modeling in process safety

    SciTech Connect (OSTI)

    Fry, M.A.

    1996-08-01

    Computer modeling of explosions within process facilities is usually a multistep process. A procedure might be: First, accidental releases of gases are postulated and then modeled with a dispersion code. Flammable materials are analyzed to find the contours within the flammability limits. Next, the amount of material and physical extent is fed to a explosion code, which outputs the overpressure and impulse. Then the damage must be related to pressure and impulse through P-1 diagrams, which are empirically derived. A separate calculation for thermal output is also required to analyze damage from direct radiation and secondary fires. We present a modular computer architecture that can be used to determine the sensitivity of not only the input scenario, but the accuracy of each of the models used in the process. For example, we have combined computer models, which can assess damage from toxic only clouds and/or flammable clouds. The PCBLAST{sup {reg_sign}}methodology and DEGADIS have been combined into an integrated computer architecture that allows the user the ability to see damage levels for any scenario. This approach can be used with any set of dispersion and explosion models. Furthermore, at each step of the procedure, error bars are placed on the model output. These errors propagate and affect the final answer, the damage. In this way a probabilistic assessment of damage can be ascertained either from scenario variation or model inaccuracy. The accuracy of the models, both dispersion and explosion, is of importance. However, the uncertainties in the scenarios may diminish the need for highly accurate models. For example, the PCBLAST{sup {reg_sign}}computer module is based on first principles physics, and as a result is highly accurate. Combining the modeling process into a linked and interactive computer code allows one to quantitatively assess the source of the uncertainties; in the models and/or in the definition of scenarios.

  19. Modeling of HCCI and PCCI Combustion Processes | Department of...

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

    HCCI and PCCI Combustion Processes Modeling of HCCI and PCCI Combustion Processes 2005 ... More Documents & Publications Numerical Modeling of HCCI Combustion High Fidelity Modeling ...

  20. Attrition and abrasion models for oil shale process modeling

    SciTech Connect (OSTI)

    Aldis, D.F.

    1991-10-25

    As oil shale is processed, fine particles, much smaller than the original shale are created. This process is called attrition or more accurately abrasion. In this paper, models of abrasion are presented for oil shale being processed in several unit operations. Two of these unit operations, a fluidized bed and a lift pipe are used in the Lawrence Livermore National Laboratory Hot-Recycle-Solid (HRS) process being developed for the above ground processing of oil shale. In two reports, studies were conducted on the attrition of oil shale in unit operations which are used in the HRS process. Carley reported results for attrition in a lift pipe for oil shale which had been pre-processed either by retorting or by retorting then burning. The second paper, by Taylor and Beavers, reported results for a fluidized bed processing of oil shale. Taylor and Beavers studied raw, retorted, and shale which had been retorted and then burned. In this paper, empirical models are derived, from the experimental studies conducted on oil shale for the process occurring in the HRS process. The derived models are presented along with comparisons with experimental results.

  1. Coal-to-Liquids Process Model

    SciTech Connect (OSTI)

    2006-01-01

    A comprehensive Aspen Plus model has been developed to rigorously model coal-to-liquids processes. This portion was developed under Laboratory Directed Research and Development (LDRD) funding. The model is built in a modular fashion to allow rapid reconfiguration for evaluation of process options. Aspen Plus is the framework in which the model is developed. The coal-to-liquids simulation package is an assemble of Aspen Hierarchy Blocks representing subsections of the plant. Each of these Blocks are considered individual components of the Copyright, which may be extracted and licensed as individual components, but which may be combined with one or more other components, to model general coal-conversion processes, including the following plant operations: (1) coal handling and preparation, (2) coal pyrolysis, combustion, or gasification, (3) syngas conditioning and cleanup, (4) sulfur recovery using Claus-SCOT unit operations, (5) Fischer-Tropsch liquid fuels synthesis, (6) hydrocracking of high molecular weight paraffin, (7) hydrotreating of low molecular weight paraffin and olefins, (8) gas separations, and (9) power generation representing integrated combined cycle technology.

  2. Coal-to-Liquids Process Model

    Energy Science and Technology Software Center (OSTI)

    2006-01-01

    A comprehensive Aspen Plus model has been developed to rigorously model coal-to-liquids processes. This portion was developed under Laboratory Directed Research and Development (LDRD) funding. The model is built in a modular fashion to allow rapid reconfiguration for evaluation of process options. Aspen Plus is the framework in which the model is developed. The coal-to-liquids simulation package is an assemble of Aspen Hierarchy Blocks representing subsections of the plant. Each of these Blocks are consideredmore » individual components of the Copyright, which may be extracted and licensed as individual components, but which may be combined with one or more other components, to model general coal-conversion processes, including the following plant operations: (1) coal handling and preparation, (2) coal pyrolysis, combustion, or gasification, (3) syngas conditioning and cleanup, (4) sulfur recovery using Claus-SCOT unit operations, (5) Fischer-Tropsch liquid fuels synthesis, (6) hydrocracking of high molecular weight paraffin, (7) hydrotreating of low molecular weight paraffin and olefins, (8) gas separations, and (9) power generation representing integrated combined cycle technology.« less

  3. Evaluating Model Parameterizations of Arctic Processes

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

    Model Parameterizations of Arctic Processes S. D. Greenberg, A. R. Metcalf, J. Y. Harrington, and J. Verlinde Pennsylvania State University University Park, Pennsylvania Introduction An understanding of the arctic climate system has become a high priority research area because of its importance to global climate change (IPCC 1990). Unfortunately, our studies of this region are in their infancy and we lack a broad knowledge of the Arctic. This deficiency is due to the scarcity of observations and

  4. Continuous Evaluation of Fast Processes in Climate Models Using...

    Office of Scientific and Technical Information (OSTI)

    of Fast Processes in Climate Models Using Arm Measurements Citation Details In-Document Search Title: Continuous Evaluation of Fast Processes in Climate Models Using Arm ...

  5. Evaluation of Generic EBS Design Concepts and Process Models...

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

    Generic EBS Design Concepts and Process Models Implications to EBS Design Optimization Evaluation of Generic EBS Design Concepts and Process Models Implications to EBS Design...

  6. Computer Modeling of Chemical and Geochemical Processes in High...

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

    Computer modeling of chemical and geochemical processes in high ionic strength solutions ... in brine Computer modeling of chemical and geochemical processes in high ionic ...

  7. Thermal Modeling of A Friction Bonding Process

    SciTech Connect (OSTI)

    John Dixon; Douglas Burkes; Pavel Medvedev

    2007-10-01

    A COMSOL model capable of predicting temperature evolution during nuclear fuel fabrication is being developed at the Idaho National Laboratory (INL). Fuel plates are fabricated by friction bonding (FB) uranium-molybdenum (U-Mo) alloy foils positioned between two aluminum plates. The ability to predict temperature distribution during fabrication is imperative to ensure good quality bonding without inducing an undesirable chemical reaction between U-Mo and aluminum. A three-dimensional heat transfer model of the FB process implementing shallow pin penetration for cladding monolithic nuclear fuel foils is presented. Temperature distribution during the FB process as a function of fabrication parameters such as weld speed, tool load, and tool rotational frequency are predicted. Model assumptions, settings, and equations are described in relation to standard friction stir welding. Current experimental design for validation and calibration of the model is also demonstrated. Resulting experimental data reveal the accuracy in describing asymmetrical temperature distributions about the tool face. Temperature of the bonded plate drops beneath the pin and is higher on the advancing side than the retreating side of the tool.

  8. Multiphase Flow Modeling of Biofuel Production Processes

    SciTech Connect (OSTI)

    D. Gaston; D. P. Guillen; J. Tester

    2011-06-01

    As part of the Idaho National Laboratory's (INL's) Secure Energy Initiative, the INL is performing research in areas that are vital to ensuring clean, secure energy supplies for the future. The INL Hybrid Energy Systems Testing (HYTEST) Laboratory is being established to develop and test hybrid energy systems with the principal objective to safeguard U.S. Energy Security by reducing dependence on foreign petroleum. HYTEST involves producing liquid fuels in a Hybrid Energy System (HES) by integrating carbon-based (i.e., bio-mass, oil-shale, etc.) with non-carbon based energy sources (i.e., wind energy, hydro, geothermal, nuclear, etc.). Advances in process development, control and modeling are the unifying vision for HES. This paper describes new modeling tools and methodologies to simulate advanced energy processes. Needs are emerging that require advanced computational modeling of multiphase reacting systems in the energy arena, driven by the 2007 Energy Independence and Security Act, which requires production of 36 billion gal/yr of biofuels by 2022, with 21 billion gal of this as advanced biofuels. Advanced biofuels derived from microalgal biomass have the potential to help achieve the 21 billion gal mandate, as well as reduce greenhouse gas emissions. Production of biofuels from microalgae is receiving considerable interest due to their potentially high oil yields (around 600 gal/acre). Microalgae have a high lipid content (up to 50%) and grow 10 to 100 times faster than terrestrial plants. The use of environmentally friendly alternatives to solvents and reagents commonly employed in reaction and phase separation processes is being explored. This is accomplished through the use of hydrothermal technologies, which are chemical and physical transformations in high-temperature (200-600 C), high-pressure (5-40 MPa) liquid or supercritical water. Figure 1 shows a simplified diagram of the production of biofuels from algae. Hydrothermal processing has significant

  9. TSPA Model Development and Sensitivity Analysis of Processes...

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

    TSPA Model Development and Sensitivity Analysis of Processes Affecting Performance of a Salt Repository for Disposal of Heat-Generating Nuclear Waste TSPA Model Development and ...

  10. Assembly of a Molecular Needle, from the Bottom Up

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

    Inset: Electron micrograph of the needle complex. The TTSS needle complex is found in gram-negative bacteria (e.g. Yersinia, Shigella, Salmonella, Pseudomonas, and E. coli),...

  11. Assembly of a Molecular Needle, from the Bottom Up

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

    micrograph of the needle complex. The TTSS needle complex is found in gram-negative bacteria (e.g. Yersinia, Shigella, Salmonella, Pseudomonas, and E. coli), which are all...

  12. Bottom-Up Energy Analysis System (BUENAS) | Open Energy Information

    Open Energy Info (EERE)

    Lawrence Berkeley National Laboratory Sector: Energy Focus Area: Buildings, Energy Efficiency Topics: Baseline projection, - Macroeconomic, Pathways analysis Resource Type:...

  13. Bottom-Up Energy Analysis System (BUENAS) | Open Energy Information

    Open Energy Info (EERE)

    can be done about it: The Potential of Efficiency in the Residential Sector Residential Electricity Demand in China -Can Efficiency Reverse the Growth? Best Available Technology...

  14. Assembly of a Molecular Needle, from the Bottom Up

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

    Genetic sequencing studies seem to indicate that type III secretion systems come from a common ancestor foreign to the bacteria. Crystallographic studies such as the one by Yip...

  15. Assembly of a Molecular Needle, from the Bottom Up

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

    in gram-negative bacteria (e.g. Yersinia, Shigella, Salmonella, Pseudomonas, and E. coli), which are all characterized by a double-membrane cell wall. The needle complex spans...

  16. AlliedSignal capability maturity model assessment & improvement processes

    SciTech Connect (OSTI)

    Kuhn, C.

    1997-11-01

    This report contains viewgraphs on AlliedSignal capability maturity model assessment and improvement processes for software.

  17. Modeling of Geothermal Reservoirs: Fundamental Processes, Computer...

    Open Energy Info (EERE)

    of Geothermal Reservoirs: Fundamental Processes, Computer Simulation and Field Applications Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article:...

  18. Continuous Evaluation of Fast Processes in Climate Models Using ARM

    Office of Scientific and Technical Information (OSTI)

    Measurements (Technical Report) | SciTech Connect Continuous Evaluation of Fast Processes in Climate Models Using ARM Measurements Citation Details In-Document Search Title: Continuous Evaluation of Fast Processes in Climate Models Using ARM Measurements This five-year award supports the project "Continuous Evaluation of Fast Processes in Climate Models Using ARM Measurements (FASTER)". The goal of this project is to produce accurate, consistent and comprehensive data sets for

  19. Modeling Coupled Processes in Clay Formations for Radioactive...

    Office of Scientific and Technical Information (OSTI)

    ... To understand and model the coupled processes and their impact on repository performance ... of Nuclear Energy, LBNL's research activities have focused on understanding and ...

  20. Modified Invasion Percolation Models for Multiphase Processes

    SciTech Connect (OSTI)

    Karpyn, Zuleima

    2015-01-31

    This project extends current understanding and modeling capabilities of pore-scale multiphase flow physics in porous media. High-resolution X-ray computed tomography imaging experiments are used to investigate structural and surface properties of the medium that influence immiscible displacement. Using experimental and computational tools, we investigate the impact of wetting characteristics, as well as radial and axial loading conditions, on the development of percolation pathways, residual phase trapping and fluid-fluid interfacial areas.

  1. TWRS systems engineering process and information model report

    SciTech Connect (OSTI)

    Gneiting, B.C., Westinghouse Hanford

    1996-05-22

    The TWRS System Engineering (SE) process and information flows are described using a process modeling methodology. The results of this activity, and the next phase of developing a normalized data model, will be used in training and implemented in SE information systems and support tools.

  2. Measurement and modeling of advanced coal conversion processes

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G. ); Smoot, L.D.; Brewster, B.S. )

    1991-01-01

    The objective of this study are to establish the mechanisms and rates of basic steps in coal conversion processes, to integrate and incorporate this information into comprehensive computer models for coal conversion processes, to evaluate these models and to apply them to gasification, mild gasification and combustion in heat engines.

  3. Measurement and modeling of advanced coal conversion processes

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G. ); Smoot, L.D.; Brewster, B.S. )

    1991-09-25

    The objectives of this study are to establish the mechanisms and rates of basic steps in coal conversion processes, to integrate and incorporate this information into comprehensive computer models for coal conversion processes, to evaluate these models and to apply them to gasification, mild gasification and combustion in heat engines. (VC)

  4. Restore: Modeling Repair and Restoration Processes | Argonne National

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

    Laboratory Restore: Modeling Repair and Restoration Processes Restore: Modeling Repair and Restoration Processes Argonne's Restore software models complex sets of steps required to accomplish a goal, such as repairing a ruptured natural gas pipeline, when the time required to complete a step may be uncertain. For example, external conditions (i.e., the time of day, weather, and availability of crew) may affect one or more of the steps required to accomplish a goal. Therefore,

  5. Improving the representation of hydrologic processes in Earth System Models

    SciTech Connect (OSTI)

    Clark, Martyn P.; Fan, Ying; Lawrence, David M.; Adam, J. C.; Bolster, Diogo; Gochis, David; Hooper, Richard P.; Kumar, Mukesh; Leung, Lai-Yung R.; Mackay, D. Scott; Maxwell, Reed M.; Shen, Chaopeng; Swenson, Sean C.; Zeng, Xubin

    2015-08-21

    Many of the scientific and societal challenges in understanding and preparing for global environmental change rest upon our ability to understand and predict the water cycle change at large river basin, continent, and global scales. However, current large-scale models, such as the land components of Earth System Models (ESMs), do not yet represent the terrestrial water cycle in a fully integrated manner or resolve the finer-scale processes that can dominate large-scale water budgets. This paper reviews the current representation of hydrologic processes in ESMs and identifies the key opportunities for improvement. This review suggests that (1) the development of ESMs has not kept pace with modeling advances in hydrology, both through neglecting key processes (e.g., groundwater) and neglecting key aspects of spatial variability and hydrologic connectivity; and (2) many modeling advances in hydrology can readily be incorporated into ESMs and substantially improve predictions of the water cycle. Accelerating modeling advances in ESMs requires comprehensive hydrologic benchmarking activities, in order to systematically evaluate competing modeling alternatives, understand model weaknesses, and prioritize model development needs. This demands stronger collaboration, both through greater engagement of hydrologists in ESM development and through more detailed evaluation of ESM processes in research watersheds. Advances in the representation of hydrologic process in ESMs can substantially improve energy, carbon and nutrient cycle prediction capabilities through the fundamental role the water cycle plays in regulating these cycles.

  6. "Big Picture" Process Modeling Tools |GE Global Research

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

    Using process modeling tools to attain cost-effective results for GE customers Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click ...

  7. Drift-Scale Coupled Processes (DST and THC Seepage) Models

    SciTech Connect (OSTI)

    P. Dixon

    2004-04-05

    The purpose of this Model Report (REV02) is to document the unsaturated zone (UZ) models used to evaluate the potential effects of coupled thermal-hydrological-chemical (THC) processes on UZ flow and transport. This Model Report has been developed in accordance with the ''Technical Work Plan for: Performance Assessment Unsaturated Zone'' (Bechtel SAIC Company, LLC (BSC) 2002 [160819]). The technical work plan (TWP) describes planning information pertaining to the technical scope, content, and management of this Model Report in Section 1.12, Work Package AUZM08, ''Coupled Effects on Flow and Seepage''. The plan for validation of the models documented in this Model Report is given in Attachment I, Model Validation Plans, Section I-3-4, of the TWP. Except for variations in acceptance criteria (Section 4.2), there were no deviations from this TWP. This report was developed in accordance with AP-SIII.10Q, ''Models''. This Model Report documents the THC Seepage Model and the Drift Scale Test (DST) THC Model. The THC Seepage Model is a drift-scale process model for predicting the composition of gas and water that could enter waste emplacement drifts and the effects of mineral alteration on flow in rocks surrounding drifts. The DST THC model is a drift-scale process model relying on the same conceptual model and much of the same input data (i.e., physical, hydrological, thermodynamic, and kinetic) as the THC Seepage Model. The DST THC Model is the primary method for validating the THC Seepage Model. The DST THC Model compares predicted water and gas compositions, as well as mineral alteration patterns, with observed data from the DST. These models provide the framework to evaluate THC coupled processes at the drift scale, predict flow and transport behavior for specified thermal-loading conditions, and predict the evolution of mineral alteration and fluid chemistry around potential waste emplacement drifts. The DST THC Model is used solely for the validation of the THC

  8. Engineered Barrier System Degradation, Flow, and Transport Process Model Report

    SciTech Connect (OSTI)

    E.L. Hardin

    2000-07-17

    The Engineered Barrier System Degradation, Flow, and Transport Process Model Report (EBS PMR) is one of nine PMRs supporting the Total System Performance Assessment (TSPA) being developed by the Yucca Mountain Project for the Site Recommendation Report (SRR). The EBS PMR summarizes the development and abstraction of models for processes that govern the evolution of conditions within the emplacement drifts of a potential high-level nuclear waste repository at Yucca Mountain, Nye County, Nevada. Details of these individual models are documented in 23 supporting Analysis/Model Reports (AMRs). Nineteen of these AMRs are for process models, and the remaining 4 describe the abstraction of results for application in TSPA. The process models themselves cluster around four major topics: ''Water Distribution and Removal Model, Physical and Chemical Environment Model, Radionuclide Transport Model, and Multiscale Thermohydrologic Model''. One AMR (Engineered Barrier System-Features, Events, and Processes/Degradation Modes Analysis) summarizes the formal screening analysis used to select the Features, Events, and Processes (FEPs) included in TSPA and those excluded from further consideration. Performance of a potential Yucca Mountain high-level radioactive waste repository depends on both the natural barrier system (NBS) and the engineered barrier system (EBS) and on their interactions. Although the waste packages are generally considered as components of the EBS, the EBS as defined in the EBS PMR includes all engineered components outside the waste packages. The principal function of the EBS is to complement the geologic system in limiting the amount of water contacting nuclear waste. A number of alternatives were considered by the Project for different EBS designs that could provide better performance than the design analyzed for the Viability Assessment. The design concept selected was Enhanced Design Alternative II (EDA II).

  9. New process model proves accurate in tests on catalytic reformer

    SciTech Connect (OSTI)

    Aguilar-Rodriguez, E.; Ancheyta-Juarez, J. )

    1994-07-25

    A mathematical model has been devised to represent the process that takes place in a fixed-bed, tubular, adiabatic catalytic reforming reactor. Since its development, the model has been applied to the simulation of a commercial semiregenerative reformer. The development of mass and energy balances for this reformer led to a model that predicts both concentration and temperature profiles along the reactor. A comparison of the model's results with experimental data illustrates its accuracy at predicting product profiles. Simple steps show how the model can be applied to simulate any fixed-bed catalytic reformer.

  10. Development and validation of process models for minor actinide separations processes using centrifugal contactors

    SciTech Connect (OSTI)

    Fox, O.D.; Carrott, M.J.; Gaubert, E.; Maher, C.J.; Mason, C.; Taylor, R.J.; Woodhead, D.A.

    2007-07-01

    As any future spent fuel treatment facility is likely to be based on intensified solvent extraction equipment it is important to understand the chemical and mass transfer kinetics of the processes involved. Two candidate minor actinide separations processes have been examined through a programme of modeling and experimental work to illustrate some of the issues to address in turning these technologies in to fully optimized processes suitable for industrialization. (authors)

  11. Final report on process modeling of cupola furnaces

    SciTech Connect (OSTI)

    Not Available

    1990-07-01

    This report describes the first phase of the AFS/DOE program on mathematical modeling of cupola behavior, covering the period May 19, 1989 to July 19, 1990. The objective of the program is to develop a comprehensive mathematical model of the cupola furnace for on-line and off-line process control and optimization. The work is being carried out by five organizations: Massachusetts Institute of Technology with responsibility for heat transfer and fluid flow modeling, and incorporation of the chemical models being developed by the University of Michigan team. Modern Equipment Company has the responsibility of compiling information on needed sensors for monitoring operation and providing materials data to be used for cupola input. General Motors, Central Foundry Division, is investigating the potential to augment the mathematical models with artificial intelligence programs. Lastly, General Motors Research laboratories are charged with providing accurate cupola operational data to test the models being developed. To date, a one-dimensional steady state model has been developed which considers heat transfer, fluid flow and important chemical processes: combustion, iron composition development, limestone calcination and iron oxidation. The model is based on established physico-chemical principles and data available in the literature. Model predictions compare favorably with data obtained in a production sale cupola, operating under carefully controlled, but realistic, conditions. At the present time, the chemical sub-models are being incorporated into the master program, and a complete working cupola model is expected by September 1990. 43 refs.

  12. MOUNTAIN-SCALE COUPLED PROCESSES (TH/THC/THM)MODELS

    SciTech Connect (OSTI)

    Y.S. Wu

    2005-08-24

    This report documents the development and validation of the mountain-scale thermal-hydrologic (TH), thermal-hydrologic-chemical (THC), and thermal-hydrologic-mechanical (THM) models. These models provide technical support for screening of features, events, and processes (FEPs) related to the effects of coupled TH/THC/THM processes on mountain-scale unsaturated zone (UZ) and saturated zone (SZ) flow at Yucca Mountain, Nevada (BSC 2005 [DIRS 174842], Section 2.1.1.1). The purpose and validation criteria for these models are specified in ''Technical Work Plan for: Near-Field Environment and Transport: Coupled Processes (Mountain-Scale TH/THC/THM, Drift-Scale THC Seepage, and Drift-Scale Abstraction) Model Report Integration'' (BSC 2005 [DIRS 174842]). Model results are used to support exclusion of certain FEPs from the total system performance assessment for the license application (TSPA-LA) model on the basis of low consequence, consistent with the requirements of 10 CFR 63.342 [DIRS 173273]. Outputs from this report are not direct feeds to the TSPA-LA. All the FEPs related to the effects of coupled TH/THC/THM processes on mountain-scale UZ and SZ flow are discussed in Sections 6 and 7 of this report. The mountain-scale coupled TH/THC/THM processes models numerically simulate the impact of nuclear waste heat release on the natural hydrogeological system, including a representation of heat-driven processes occurring in the far field. The mountain-scale TH simulations provide predictions for thermally affected liquid saturation, gas- and liquid-phase fluxes, and water and rock temperature (together called the flow fields). The main focus of the TH model is to predict the changes in water flux driven by evaporation/condensation processes, and drainage between drifts. The TH model captures mountain-scale three-dimensional flow effects, including lateral diversion and mountain-scale flow patterns. The mountain-scale THC model evaluates TH effects on water and gas

  13. Mathematical modeling and computer simulation of processes in energy systems

    SciTech Connect (OSTI)

    Hanjalic, K.C. )

    1990-01-01

    This book is divided into the following chapters. Modeling techniques and tools (fundamental concepts of modeling); 2. Fluid flow, heat and mass transfer, chemical reactions, and combustion; 3. Processes in energy equipment and plant components (boilers, steam and gas turbines, IC engines, heat exchangers, pumps and compressors, nuclear reactors, steam generators and separators, energy transport equipment, energy convertors, etc.); 4. New thermal energy conversion technologies (MHD, coal gasification and liquefaction fluidized-bed combustion, pulse-combustors, multistage combustion, etc.); 5. Combined cycles and plants, cogeneration; 6. Dynamics of energy systems and their components; 7. Integrated approach to energy systems modeling, and 8. Application of modeling in energy expert systems.

  14. Implementation of New Process Models for Tailored Polymer Composite Structures into Processing Software Packages

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Jin, Xiaoshi; Wang, Jin; Phelps, Jay; Tucker III, Charles L.; Kunc, Vlastimil; Bapanapalli, Satish K.; Smith, Mark T.

    2010-02-23

    This report describes the work conducted under the Cooperative Research and Development Agreement (CRADA) (Nr. 260) between the Pacific Northwest National Laboratory (PNNL) and Autodesk, Inc. to develop and implement process models for injection-molded long-fiber thermoplastics (LFTs) in processing software packages. The structure of this report is organized as follows. After the Introduction Section (Section 1), Section 2 summarizes the current fiber orientation models developed for injection-molded short-fiber thermoplastics (SFTs). Section 3 provides an assessment of these models to determine their capabilities and limitations, and the developments needed for injection-molded LFTs. Section 4 then focuses on the development of a new fiber orientation model for LFTs. This model is termed the anisotropic rotary diffusion - reduced strain closure (ARD-RSC) model as it explores the concept of anisotropic rotary diffusion to capture the fiber-fiber interaction in long-fiber suspensions and uses the reduced strain closure method of Wang et al. to slow down the orientation kinetics in concentrated suspensions. In contrast to fiber orientation modeling, before this project, no standard model was developed to predict the fiber length distribution in molded fiber composites. Section 5 is therefore devoted to the development of a fiber length attrition model in the mold. Sections 6 and 7 address the implementations of the models in AMI, and the conclusions drawn from this work is presented in Section 8.

  15. Mathematical Formulation Requirements and Specifications for the Process Models

    SciTech Connect (OSTI)

    Steefel, C.; Moulton, D.; Pau, G.; Lipnikov, K.; Meza, J.; Lichtner, P.; Wolery, T.; Bacon, D.; Spycher, N.; Bell, J.; Moridis, G.; Yabusaki, S.; Sonnenthal, E.; Zyvoloski, G.; Andre, B.; Zheng, L.; Davis, J.

    2010-11-01

    The Advanced Simulation Capability for Environmental Management (ASCEM) is intended to be a state-of-the-art scientific tool and approach for understanding and predicting contaminant fate and transport in natural and engineered systems. The ASCEM program is aimed at addressing critical EM program needs to better understand and quantify flow and contaminant transport behavior in complex geological systems. It will also address the long-term performance of engineered components including cementitious materials in nuclear waste disposal facilities, in order to reduce uncertainties and risks associated with DOE EM's environmental cleanup and closure activities. Building upon national capabilities developed from decades of Research and Development in subsurface geosciences, computational and computer science, modeling and applied mathematics, and environmental remediation, the ASCEM initiative will develop an integrated, open-source, high-performance computer modeling system for multiphase, multicomponent, multiscale subsurface flow and contaminant transport. This integrated modeling system will incorporate capabilities for predicting releases from various waste forms, identifying exposure pathways and performing dose calculations, and conducting systematic uncertainty quantification. The ASCEM approach will be demonstrated on selected sites, and then applied to support the next generation of performance assessments of nuclear waste disposal and facility decommissioning across the EM complex. The Multi-Process High Performance Computing (HPC) Simulator is one of three thrust areas in ASCEM. The other two are the Platform and Integrated Toolsets (dubbed the Platform) and Site Applications. The primary objective of the HPC Simulator is to provide a flexible and extensible computational engine to simulate the coupled processes and flow scenarios described by the conceptual models developed using the ASCEM Platform. The graded and iterative approach to assessments naturally

  16. Process simulation: The art and science of modeling

    SciTech Connect (OSTI)

    Glasscock, D.A.; Hale, J.C. )

    1994-11-01

    Process simulation has gone from a small, if clannish, phenomenon to being part of the everyday tasks carried out by engineers in the chemical process industries (CPI). Numerous software packages are now enabling process operators, technicians and supervisors to make moment-to-moment decisions about a process on the basis of simulation results graphically displayed on a computer screen. Indeed, process simulation has fundamentally changed not only how engineering is practiced on the plant floor, but what is expected of today's design and operation teams. Traditionally, process modeling has been used to design flowsheets and to specify only the important parameters of equipment, such as the number of trays in a distillation column and the diameter of a vessel. Meanwhile, other application areas have been growing in importance that deal with a process at all stages of its life cycle, from synthesis to design, construction, startup, modification and retirement. The paper discusses variables to optimize, paradigm shifts in simulation, having realistic expectations, problem abstraction, setting the right objectives, getting at thermodynamic data, collecting kinetic data, evaluating process alternatives, designing a new process, and training for process operators.

  17. Measurement and modeling of advanced coal conversion processes, Volume III

    SciTech Connect (OSTI)

    Ghani, M.U.; Hobbs, M.L.; Hamblen, D.G.

    1993-08-01

    A generalized one-dimensional, heterogeneous, steady-state, fixed-bed model for coal gasification and combustion is presented. The model, FBED-1, is a design and analysis tool that can be used to simulate a variety of gasification, devolatilization, and combustion processes. The model considers separate gas and solid temperatures, axially variable solid and gas flow rates, variable bed void fraction, coal drying, devolatilization based on chemical functional group composition, depolymerization, vaporization and crosslinking, oxidation, and gasification of char, and partial equilibrium in the gas phase.

  18. Process modeling for the Integrated Thermal Treatment System (ITTS) study

    SciTech Connect (OSTI)

    Liebelt, K.H.; Brown, B.W.; Quapp, W.J.

    1995-09-01

    This report describes the process modeling done in support of the integrated thermal treatment system (ITTS) study, Phases 1 and 2. ITTS consists of an integrated systems engineering approach for uniform comparison of widely varying thermal treatment technologies proposed for treatment of the contact-handled mixed low-level wastes (MLLW) currently stored in the U.S. Department of Energy complex. In the overall study, 19 systems were evaluated. Preconceptual designs were developed that included all of the various subsystems necessary for a complete installation, from waste receiving through to primary and secondary stabilization and disposal of the processed wastes. Each system included the necessary auxiliary treatment subsystems so that all of the waste categories in the complex were fully processed. The objective of the modeling task was to perform mass and energy balances of the major material components in each system. Modeling of trace materials, such as pollutants and radioactive isotopes, were beyond the present scope. The modeling of the main and secondary thermal treatment, air pollution control, and metal melting subsystems was done using the ASPEN PLUS process simulation code, Version 9.1-3. These results were combined with calculations for the remainder of the subsystems to achieve the final results, which included offgas volumes, and mass and volume waste reduction ratios.

  19. Estimation of landfill emission lifespan using process oriented modeling

    SciTech Connect (OSTI)

    Ustohalova, Veronika . E-mail: veronika.ustohalova@uni-essen.de; Ricken, Tim; Widmann, Renatus

    2006-07-01

    Depending on the particular pollutants emitted, landfills may require service activities lasting from hundreds to thousands of years. Flexible tools allowing long-term predictions of emissions are of key importance to determine the nature and expected duration of maintenance and post-closure activities. A highly capable option represents predictions based on models and verified by experiments that are fast, flexible and allow for the comparison of various possible operation scenarios in order to find the most appropriate one. The intention of the presented work was to develop a experimentally verified multi-dimensional predictive model capable of quantifying and estimating processes taking place in landfill sites where coupled process description allows precise time and space resolution. This constitutive 2-dimensional model is based on the macromechanical theory of porous media (TPM) for a saturated thermo-elastic porous body. The model was used to simulate simultaneously occurring processes: organic phase transition, gas emissions, heat transport, and settlement behavior on a long time scale for municipal solid waste deposited in a landfill. The relationships between the properties (composition, pore structure) of a landfill and the conversion and multi-phase transport phenomena inside it were experimentally determined. In this paper, we present both the theoretical background of the model and the results of the simulations at one single point as well as in a vertical landfill cross section.

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

    SciTech Connect (OSTI)

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

    2013-09-01

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

  1. Discussion: the design and analysis of the Gaussian process model

    SciTech Connect (OSTI)

    Williams, Brian J; Loeppky, Jason L

    2008-01-01

    The investigation of complex physical systems utilizing sophisticated computer models has become commonplace with the advent of modern computational facilities. In many applications, experimental data on the physical systems of interest is extremely expensive to obtain and hence is available in limited quantities. The mathematical systems implemented by the computer models often include parameters having uncertain values. This article provides an overview of statistical methodology for calibrating uncertain parameters to experimental data. This approach assumes that prior knowledge about such parameters is represented as a probability distribution, and the experimental data is used to refine our knowledge about these parameters, expressed as a posterior distribution. Uncertainty quantification for computer model predictions of the physical system are based fundamentally on this posterior distribution. Computer models are generally not perfect representations of reality for a variety of reasons, such as inadequacies in the physical modeling of some processes in the dynamic system. The statistical model includes components that identify and adjust for such discrepancies. A standard approach to statistical modeling of computer model output for unsampled inputs is introduced for the common situation where limited computer model runs are available. Extensions of the statistical methods to functional outputs are available and discussed briefly.

  2. "Violent Intent Modeling: Incorporating Cultural Knowledge into the Analytical Process

    SciTech Connect (OSTI)

    Sanfilippo, Antonio P.; Nibbs, Faith G.

    2007-08-24

    While culture has a significant effect on the appropriate interpretation of textual data, the incorporation of cultural considerations into data transformations has not been systematic. Recognizing that the successful prevention of terrorist activities could hinge on the knowledge of the subcultures, Anthropologist and DHS intern Faith Nibbs has been addressing the need to incorporate cultural knowledge into the analytical process. In this Brown Bag she will present how cultural ideology is being used to understand how the rhetoric of group leaders influences the likelihood of their constituents to engage in violent or radicalized behavior, and how violent intent modeling can benefit from understanding that process.

  3. Process integrated modelling for steelmaking Life Cycle Inventory analysis

    SciTech Connect (OSTI)

    Iosif, Ana-Maria Hanrot, Francois Ablitzer, Denis

    2008-10-15

    During recent years, strict environmental regulations have been implemented by governments for the steelmaking industry in order to reduce their environmental impact. In the frame of the ULCOS project, we have developed a new methodological framework which combines the process integrated modelling approach with Life Cycle Assessment (LCA) method in order to carry out the Life Cycle Inventory of steelmaking. In the current paper, this new concept has been applied to the sinter plant which is the most polluting steelmaking process. It has been shown that this approach is a powerful tool to make the collection of data easier, to save time and to provide reliable information concerning the environmental diagnostic of the steelmaking processes.

  4. ACTINIDE REMOVAL PROCESS SAMPLE ANALYSIS, CHEMICAL MODELING, AND FILTRATION EVALUATION

    SciTech Connect (OSTI)

    Martino, C.; Herman, D.; Pike, J.; Peters, T.

    2014-06-05

    Filtration within the Actinide Removal Process (ARP) currently limits the throughput in interim salt processing at the Savannah River Site. In this process, batches of salt solution with Monosodium Titanate (MST) sorbent are concentrated by crossflow filtration. The filtrate is subsequently processed to remove cesium in the Modular Caustic Side Solvent Extraction Unit (MCU) followed by disposal in saltstone grout. The concentrated MST slurry is washed and sent to the Defense Waste Processing Facility (DWPF) for vitrification. During recent ARP processing, there has been a degradation of filter performance manifested as the inability to maintain high filtrate flux throughout a multi-batch cycle. The objectives of this effort were to characterize the feed streams, to determine if solids (in addition to MST) are precipitating and causing the degraded performance of the filters, and to assess the particle size and rheological data to address potential filtration impacts. Equilibrium modelling with OLI Analyzer{sup TM} and OLI ESP{sup TM} was performed to determine chemical components at risk of precipitation and to simulate the ARP process. The performance of ARP filtration was evaluated to review potential causes of the observed filter behavior. Task activities for this study included extensive physical and chemical analysis of samples from the Late Wash Pump Tank (LWPT) and the Late Wash Hold Tank (LWHT) within ARP as well as samples of the tank farm feed from Tank 49H. The samples from the LWPT and LWHT were obtained from several stages of processing of Salt Batch 6D, Cycle 6, Batch 16.

  5. Measurement and modeling of advanced coal conversion processes

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G. ); Smoot, L.D.; Brewster, B.S. )

    1992-01-01

    The objectives of this proposed study are to establish the mechanisms and rates of basic steps in coal conversion processes, to integrate and incorporate this information into comprehensive computer models for coal conversion processes, to evaluate these models and to apply them to gasification, mild gasification and combustion in heat engines. This report describes progress during twenty second quarter of the program. Specifically, the paper discusses progress in three task areas: (1) Submodel development and evaluation: coal to char chemistry submodel; fundamental high-pressure reaction rate data; secondary reaction of pyrolysis product and burnout submodels; ash physics and chemistry submodel; large particle submodels; large char particle oxidation at high pressures; and SO[sub x]-NO[sub x] submodel development and evaluation; (2) Comprehensive model development and evaluation: integration of advanced submodels into entrained-flow code, with evaluation and documentation; comprehensive fixed-bed modeling review, development evaluation and implementation; and generalized fuels feedstock submodel; and (3) Application of integrated codes: application of generalized pulverized coal comprehensive code and application of fixed-bed code.

  6. Modeling Coupled Processes in Clay Formations for Radioactive Waste Disposal

    SciTech Connect (OSTI)

    Liu, Hui-Hai; Rutqvist, Jonny; Zheng, Liange; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens

    2010-08-31

    example, the excavation-damaged zone (EDZ) near repository tunnels can modify local permeability (resulting from induced fractures), potentially leading to less confinement capability (Tsang et al., 2005). Because of clay's swelling and shrinkage behavior (depending on whether the clay is in imbibition or drainage processes), fracture properties in the EDZ are quite dynamic and evolve over time as hydromechanical conditions change. To understand and model the coupled processes and their impact on repository performance is critical for the defensible performance assessment of a clay repository. Within the Natural Barrier System (NBS) group of the Used Fuel Disposition (UFD) Campaign at DOE's Office of Nuclear Energy, LBNL's research activities have focused on understanding and modeling such coupled processes. LBNL provided a report in this April on literature survey of studies on coupled processes in clay repositories and identification of technical issues and knowledge gaps (Tsang et al., 2010). This report will document other LBNL research activities within the natural system work package, including the development of constitutive relationships for elastic deformation of clay rock (Section 2), a THM modeling study (Section 3) and a THC modeling study (Section 4). The purpose of the THM and THC modeling studies is to demonstrate the current modeling capabilities in dealing with coupled processes in a potential clay repository. In Section 5, we discuss potential future R&D work based on the identified knowledge gaps. The linkage between these activities and related FEPs is presented in Section 6.

  7. Model choice considerations and information integration using analytical hierarchy process

    SciTech Connect (OSTI)

    Langenbrunner, James R; Hemez, Francois M; Booker, Jane M; Ross, Timothy J.

    2010-10-15

    Using the theory of information-gap for decision-making under severe uncertainty, it has been shown that model output compared to experimental data contains irrevocable trade-offs between fidelity-to-data, robustness-to-uncertainty and confidence-in-prediction. We illustrate a strategy for information integration by gathering and aggregating all available data, knowledge, theory, experience, similar applications. Such integration of information becomes important when the physics is difficult to model, when observational data are sparse or difficult to measure, or both. To aggregate the available information, we take an inference perspective. Models are not rejected, nor wasted, but can be integrated into a final result. We show an example of information integration using Saaty's Analytic Hierarchy Process (AHP), integrating theory, simulation output and experimental data. We used expert elicitation to determine weights for two models and two experimental data sets, by forming pair-wise comparisons between model output and experimental data. In this way we transform epistemic and/or statistical strength from one field of study into another branch of physical application. The price to pay for utilizing all available knowledge is that inferences drawn for the integrated information must be accounted for and the costs can be considerable. Focusing on inferences and inference uncertainty (IU) is one way to understand complex information.

  8. Preliminary time-phased TWRS process model results

    SciTech Connect (OSTI)

    Orme, R.M.

    1995-03-24

    This report documents the first phase of efforts to model the retrieval and processing of Hanford tank waste within the constraints of an assumed tank farm configuration. This time-phased approach simulates a first try at a retrieval sequence, the batching of waste through retrieval facilities, the batching of retrieved waste through enhanced sludge washing, the batching of liquids through pretreatment and low-level waste (LLW) vitrification, and the batching of pretreated solids through high-level waste (HLW) vitrification. The results reflect the outcome of an assumed retrieval sequence that has not been tailored with respect to accepted measures of performance. The batch data, composition variability, and final waste volume projects in this report should be regarded as tentative. Nevertheless, the results provide interesting insights into time-phased processing of the tank waste. Inspection of the composition variability, for example, suggests modifications to the retrieval sequence that will further improve the uniformity of feed to the vitrification facilities. This model will be a valuable tool for evaluating suggested retrieval sequences and establishing a time-phased processing baseline. An official recommendation on tank retrieval sequence will be made in September, 1995.

  9. Model and Analytic Processes for Export License Assessments

    SciTech Connect (OSTI)

    Thompson, Sandra E.; Whitney, Paul D.; Weimar, Mark R.; Wood, Thomas W.; Daly, Don S.; Brothers, Alan J.; Sanfilippo, Antonio P.; Cook, Diane; Holder, Larry

    2011-09-29

    This paper represents the Department of Energy Office of Nonproliferation Research and Development (NA-22) Simulations, Algorithms and Modeling (SAM) Program's first effort to identify and frame analytical methods and tools to aid export control professionals in effectively predicting proliferation intent; a complex, multi-step and multi-agency process. The report focuses on analytical modeling methodologies that alone, or combined, may improve the proliferation export control license approval process. It is a follow-up to an earlier paper describing information sources and environments related to international nuclear technology transfer. This report describes the decision criteria used to evaluate modeling techniques and tools to determine which approaches will be investigated during the final 2 years of the project. The report also details the motivation for why new modeling techniques and tools are needed. The analytical modeling methodologies will enable analysts to evaluate the information environment for relevance to detecting proliferation intent, with specific focus on assessing risks associated with transferring dual-use technologies. Dual-use technologies can be used in both weapons and commercial enterprises. A decision-framework was developed to evaluate which of the different analytical modeling methodologies would be most appropriate conditional on the uniqueness of the approach, data availability, laboratory capabilities, relevance to NA-22 and Office of Arms Control and Nonproliferation (NA-24) research needs and the impact if successful. Modeling methodologies were divided into whether they could help micro-level assessments (e.g., help improve individual license assessments) or macro-level assessment. Macro-level assessment focuses on suppliers, technology, consumers, economies, and proliferation context. Macro-level assessment technologies scored higher in the area of uniqueness because less work has been done at the macro level. An approach to

  10. Spatial process and data models : toward integration of agent-based models and GIS.

    SciTech Connect (OSTI)

    Brown, D. G.; North, M. J.; Robinson, D. T.; Riolo, R.; Rand, W.; Decision and Information Sciences; Univ. of Michigan

    2007-10-01

    The use of object-orientation for both spatial data and spatial process models facilitates their integration, which can allow exploration and explanation of spatial-temporal phenomena. In order to better understand how tight coupling might proceed and to evaluate the possible functional and efficiency gains from such a tight coupling, we identify four key relationships affecting how geographic data (fields and objects) and agent-based process models can interact: identity, causal, temporal and topological. We discuss approaches to implementing tight integration, focusing on a middleware approach that links existing GIS and ABM development platforms, and illustrate the need and approaches with example agent-based models.

  11. Measurement and modeling of advanced coal conversion processes

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G. ); Smoot, L.D.; Brewster, B.S. )

    1992-01-01

    The overall objective of this program is the development of predictive capability for the design, scale up, simulation, control and feedstock evaluation in advanced coal conversion devices. This technology is important to reduce the technical and economic risks inherent in utilizing coal, a feedstock whose variable and often unexpected behavior presents a significant challenge. This program will merge significant advances made at Advanced Fuel Research, Inc. (AFR) in measuring and quantitatively describing the mechanisms in coal conversion behavior, with technology being developed at Brigham Young University (BYU) in comprehensive computer codes for mechanistic modeling of entrained-bed gasification. Additional capabilities in predicting pollutant formation will be implemented and the technology will be expanded to fixed-bed reactors. The foundation to describe coal-specific conversion behavior is AFR's Functional Group (FG) and Devolatilization, Vaporization and Crosslinking (DVC) models, developed under previous and on-going METC sponsored programs. These models have demonstrated the capability to describe the time dependent evolution of individual gas species, and the amount and characteristics of tar and char. The combined FG-DVC model will be integrated with BYU's comprehensive two-dimensional reactor model, PCGC-2, which is currently the most widely used reactor simulation for combustion or gasification. The program includes: (i) validation of the submodels by comparison with laboratory data obtained in this program, (ii) extensive validation of the modified comprehensive code by comparison of predicted results with data from bench-scale and process scale investigations of gasification, mild gasification and combustion of coal or coal-derived products in heat engines, and (iii) development of well documented user friendly software applicable to a workstation'' environment.

  12. Model operating permits for natural gas processing plants

    SciTech Connect (OSTI)

    Arend, C.

    1995-12-31

    Major sources as defined in Title V of the Clean Air Act Amendments of 1990 that are required to submit an operating permit application will need to: Evaluate their compliance status; Determine a strategic method of presenting the general and specific conditions of their Model Operating Permit (MOP); Maintain compliance with air quality regulations. A MOP is prepared to assist permitting agencies and affected facilities in the development of operating permits for a specific source category. This paper includes a brief discussion of example permit conditions that may be applicable to various types of Title V sources. A MOP for a generic natural gas processing plant is provided as an example. The MOP should include a general description of the production process and identify emission sources. The two primary elements that comprise a MOP are: Provisions of all existing state and/or local air permits; Identification of general and specific conditions for the Title V permit. The general provisions will include overall compliance with all Clean Air Act Titles. The specific provisions include monitoring, record keeping, and reporting. Although Title V MOPs are prepared on a case-by-case basis, this paper will provide a general guideline of the requirements for preparation of a MOP. Regulatory agencies have indicated that a MOP included in the Title V application will assist in preparation of the final permit provisions, minimize delays in securing a permit, and provide support during the public notification process.

  13. Rolling Process Modeling Report. Finite-Element Model Validation and Parametric Study on various Rolling Process parameters

    SciTech Connect (OSTI)

    Soulami, Ayoub; Lavender, Curt A.; Paxton, Dean M.; Burkes, Douglas

    2015-06-15

    Pacific Northwest National Laboratory (PNNL) has been investigating manufacturing processes for the uranium-10% molybdenum alloy plate-type fuel for high-performance research reactors in the United States. This work supports the U.S. Department of Energy National Nuclear Security Administration’s Office of Material Management and Minimization Reactor Conversion Program. This report documents modeling results of PNNL’s efforts to perform finite-element simulations to predict roll-separating forces for various rolling mill geometries for PNNL, Babcock & Wilcox Co., Y-12 National Security Complex, Los Alamos National Laboratory, and Idaho National Laboratory. The model developed and presented in a previous report has been subjected to further validation study using new sets of experimental data generated from a rolling mill at PNNL. Simulation results of both hot rolling and cold rolling of uranium-10% molybdenum coupons have been compared with experimental results. The model was used to predict roll-separating forces at different temperatures and reductions for five rolling mills within the National Nuclear Security Administration Fuel Fabrication Capability project. This report also presents initial results of a finite-element model microstructure-based approach to study the surface roughness at the interface between zirconium and uranium-10% molybdenum.

  14. Adaptive model predictive process control using neural networks

    DOE Patents [OSTI]

    Buescher, Kevin L.; Baum, Christopher C.; Jones, Roger D.

    1997-01-01

    A control system for controlling the output of at least one plant process output parameter is implemented by adaptive model predictive control using a neural network. An improved method and apparatus provides for sampling plant output and control input at a first sampling rate to provide control inputs at the fast rate. The MPC system is, however, provided with a network state vector that is constructed at a second, slower rate so that the input control values used by the MPC system are averaged over a gapped time period. Another improvement is a provision for on-line training that may include difference training, curvature training, and basis center adjustment to maintain the weights and basis centers of the neural in an updated state that can follow changes in the plant operation apart from initial off-line training data.

  15. Adaptive model predictive process control using neural networks

    DOE Patents [OSTI]

    Buescher, K.L.; Baum, C.C.; Jones, R.D.

    1997-08-19

    A control system for controlling the output of at least one plant process output parameter is implemented by adaptive model predictive control using a neural network. An improved method and apparatus provides for sampling plant output and control input at a first sampling rate to provide control inputs at the fast rate. The MPC system is, however, provided with a network state vector that is constructed at a second, slower rate so that the input control values used by the MPC system are averaged over a gapped time period. Another improvement is a provision for on-line training that may include difference training, curvature training, and basis center adjustment to maintain the weights and basis centers of the neural in an updated state that can follow changes in the plant operation apart from initial off-line training data. 46 figs.

  16. National Environmental Policy Act guidance: A model process

    SciTech Connect (OSTI)

    Angle, B.M.; Lockhart, V.A.T.; Sema, B.; Tuott, L.C.; Irving, J.S.

    1995-04-01

    The ``Model National Environmental Policy Act (NEPA) Process`` includes: References to regulations, guidance documents, and plans; training programs; procedures; and computer databases. Legislative Acts and reference documents from Congress, US Department of Energy, and Lockheed Idaho Technologies Company provide the bases for conducting NEPA at the Idaho National Engineering Laboratory (INEL). Lockheed Idaho Technologies Company (LITCO) NEPA / Permitting Department, the Contractor Environmental Organization (CEO) is responsible for developing and maintaining LITCO NEPA and permitting policies, guidance, and procedures. The CEO develops procedures to conduct environmental evaluations based on NEPA, Council on Environmental Quality (CEQ) regulations, and DOE guidance. This procedure includes preparation or support of environmental checklists, categorical exclusion determinations, environmental assessment determinations, environmental assessments, and environmental impact statements. In addition, the CEO uses this information to train personnel conducting environmental evaluations at the INEL. Streamlining these procedures fosters efficient use of resources, quality documents, and better decisions on proposed actions.

  17. Product/Process (P/P) Models For The Defense Waste Processing Facility (DWPF): Model Ranges And Validation Ranges For Future Processing

    SciTech Connect (OSTI)

    Jantzen, C.; Edwards, T.

    2015-09-25

    Radioactive high level waste (HLW) at the Savannah River Site (SRS) has successfully been vitrified into borosilicate glass in the Defense Waste Processing Facility (DWPF) since 1996. Vitrification requires stringent product/process (P/P) constraints since the glass cannot be reworked once it is poured into ten foot tall by two foot diameter canisters. A unique “feed forward” statistical process control (SPC) was developed for this control rather than statistical quality control (SQC). In SPC, the feed composition to the DWPF melter is controlled prior to vitrification. In SQC, the glass product would be sampled after it is vitrified. Individual glass property-composition models form the basis for the “feed forward” SPC. The models transform constraints on the melt and glass properties into constraints on the feed composition going to the melter in order to guarantee, at the 95% confidence level, that the feed will be processable and that the durability of the resulting waste form will be acceptable to a geologic repository.

  18. Development of an equipment management model to improve effectiveness of processes

    SciTech Connect (OSTI)

    Chang, H. S.; Ju, T. Y.; Song, T. Y.

    2012-07-01

    The nuclear industries have developed and are trying to create a performance model to improve effectiveness of the processes implemented at nuclear plants in order to enhance performance. Most high performing nuclear stations seek to continually improve the quality of their operations by identifying and closing important performance gaps. Thus, many utilities have implemented performance models adjusted to their plant's configuration and have instituted policies for such models. KHNP is developing a standard performance model to integrate the engineering processes and to improve the inter-relation among processes. The model, called the Standard Equipment Management Model (SEMM), is under development first by focusing on engineering processes and performance improvement processes related to plant equipment used at the site. This model includes performance indicators for each process that can allow evaluating and comparing the process performance among 21 operating units. The model will later be expanded to incorporate cost and management processes. (authors)

  19. Application of Gaussian Process Modeling to Analysis of Functional Unreliability

    SciTech Connect (OSTI)

    R. Youngblood

    2014-06-01

    This paper applies Gaussian Process (GP) modeling to analysis of the functional unreliability of a “passive system.” GPs have been used widely in many ways [1]. The present application uses a GP for emulation of a system simulation code. Such an emulator can be applied in several distinct ways, discussed below. All applications illustrated in this paper have precedents in the literature; the present paper is an application of GP technology to a problem that was originally analyzed [2] using neural networks (NN), and later [3, 4] by a method called “Alternating Conditional Expectations” (ACE). This exercise enables a multifaceted comparison of both the processes and the results. Given knowledge of the range of possible values of key system variables, one could, in principle, quantify functional unreliability by sampling from their joint probability distribution, and performing a system simulation for each sample to determine whether the function succeeded for that particular setting of the variables. Using previously available system simulation codes, such an approach is generally impractical for a plant-scale problem. It has long been recognized, however, that a well-trained code emulator or surrogate could be used in a sampling process to quantify certain performance metrics, even for plant-scale problems. “Response surfaces” were used for this many years ago. But response surfaces are at their best for smoothly varying functions; in regions of parameter space where key system performance metrics may behave in complex ways, or even exhibit discontinuities, response surfaces are not the best available tool. This consideration was one of several that drove the work in [2]. In the present paper, (1) the original quantification of functional unreliability using NN [2], and later ACE [3], is reprised using GP; (2) additional information provided by the GP about uncertainty in the limit surface, generally unavailable in other representations, is discussed

  20. Evaluating Energy Efficiency Policies with Energy-Economy Models

    SciTech Connect (OSTI)

    Mundaca, Luis; Neij, Lena; Worrell, Ernst; McNeil, Michael A.

    2010-08-01

    The growing complexities of energy systems, environmental problems and technology markets are driving and testing most energy-economy models to their limits. To further advance bottom-up models from a multidisciplinary energy efficiency policy evaluation perspective, we review and critically analyse bottom-up energy-economy models and corresponding evaluation studies on energy efficiency policies to induce technological change. We use the household sector as a case study. Our analysis focuses on decision frameworks for technology choice, type of evaluation being carried out, treatment of market and behavioural failures, evaluated policy instruments, and key determinants used to mimic policy instruments. Although the review confirms criticism related to energy-economy models (e.g. unrealistic representation of decision-making by consumers when choosing technologies), they provide valuable guidance for policy evaluation related to energy efficiency. Different areas to further advance models remain open, particularly related to modelling issues, techno-economic and environmental aspects, behavioural determinants, and policy considerations.

  1. INTEGRATED PROCESS GAS MODELING FOR TRITIUM SYSTEMS AT THE SAVANNAH RIVER SITE

    SciTech Connect (OSTI)

    Hang, T; Anita Poore, A

    2007-08-30

    Significant savings are being realized from the consolidated tritium gas-processing operations at the Savannah River Site. However, the trade-off is some reduction of operational flexibility due to decreased storage capacity for process and waste gases. Savannah River National Laboratory researchers are developing an integrated process gas model for tritium processing using Aspen Custom Modeler{trademark} (ACM) software. The modeling involves fully characterizing process flow streams (gas composition, quantity), frequency of batch transfers, and availability of equipment in the flow stream. The model provides a valuable engineering tool to identify flow bottlenecks, thereby enabling adjustments to be made to improve process operations.

  2. APEX - a Petri net process modeling tool built on a discrete-event simulation system

    SciTech Connect (OSTI)

    Gish, J.W.

    1996-12-31

    APEX, the Animated Process Experimentation tool, provides a capability for defining, simulating and animating process models. Primarily constructed for the modeling and analysis of software process models, we have found that APEX is much more broadly applicable and is suitable for process modeling tasks outside the domain of software processes. APEX has been constructed as a library of simulation blocks that implement timed hierarchical colored Petri Nets. These Petri Net blocks operate in conjunction with EXTEND, a general purpose continuous and discrete-event simulation tool. EXTEND provides a flexible, powerful and extensible environment with features particularly suitable for the modeling of complex processes. APEX`s Petri Net block additions to EXTEND provide an inexpensive capability with well-defined and easily understood semantics that is a powerful, easy to use, flexible means to engage in process modeling and evaluation. The vast majority of software process research has focused on the enactment of software processes. Little has been said about the actual creation and evaluation of software process models necessary to support enactment. APEX has been built by the Software Engineering Process Technology Project at GTE Laboratories which has been focusing on this neglected area of process model definition and analysis. We have constructed high-level software lifecycle models, a set of models that demonstrate differences between four levels of the SEI Capability Maturity Model (CMM), customer care process models, as well as models involving more traditional synchronization and coordination problems such as producer-consumer and 2-phase commit. APEX offers a unique blend of technology from two different disciplines: discrete-event simulation and Petri Net modeling. Petri Nets provide a well-defined and rich semantics in a simple, easy to understand notation. The simulation framework allows for execution, animation, and measurement of the resultant models.

  3. Continuous Evaluation of Fast Processes in Climate Models Using...

    Office of Scientific and Technical Information (OSTI)

    The goal of this project is to produce accurate, consistent and comprehensive data sets ... (NCEP) and has been implemented in the Weather Research and Forecast (WRF) model. ...

  4. NREL: Energy Analysis - dGen: Distributed Generation Market Demand Model

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

    The Distributed Generation Market Demand (dGen) model is a geospatially rich, bottom-up, market-penetration model that simulates the potential adoption of distributed energy resources (DERs) for residential, commercial, and industrial entities in the continental United States through 2050. The dGen model builds on and provides significant advances over NREL's deprecated Solar Deployment System (SolarDS) model. The dGen model can help develop deployment forecasts for distributed resources,

  5. Modeling the Performance and Cost of Lithium-Ion Batteries for Electric-Drive Vehicles - SECOND EDITION

    SciTech Connect (OSTI)

    Nelson, Paul A.; Gallagher, Kevin G.; Bloom, Ira D.; Dees, Dennis W.

    2012-01-01

    This report details the Battery Performance and Cost model (BatPaC) developed at Argonne National Laboratory for lithium-ion battery packs used in automotive transportation. The model designs the battery for a specified power, energy, and type of vehicle battery. The cost of the designed battery is then calculated by accounting for every step in the lithium-ion battery manufacturing process. The assumed annual production level directly affects each process step. The total cost to the original equipment manufacturer calculated by the model includes the materials, manufacturing, and warranty costs for a battery produced in the year 2020 (in 2010 US$). At the time this report is written, this calculation is the only publicly available model that performs a bottom-up lithium-ion battery design and cost calculation. Both the model and the report have been publicly peer-reviewed by battery experts assembled by the U.S. Environmental Protection Agency. This report and accompanying model include changes made in response to the comments received during the peer-review. The purpose of the report is to document the equations and assumptions from which the model has been created. A user of the model will be able to recreate the calculations and perhaps more importantly, understand the driving forces for the results. Instructions for use and an illustration of model results are also presented. Almost every variable in the calculation may be changed by the user to represent a system different from the default values pre-entered into the program. The distinct advantage of using a bottom-up cost and design model is that the entire power-to-energy space may be traversed to examine the correlation between performance and cost. The BatPaC model accounts for the physical limitations of the electrochemical processes within the battery. Thus, unrealistic designs are penalized in energy density and cost, unlike cost models based on linear extrapolations. Additionally, the consequences on

  6. CFD Modeling of Thermal Effects of Nuclear Waste Vitrification Processes

    SciTech Connect (OSTI)

    Rayner, Chris; Soltani, Mehdi; Barringer, Chris; Knight, Kelly

    2006-07-01

    The Waste Treatment Plant (WTP) at Hanford, WA will vitrify nuclear waste stored at the DOE Hanford facility. The vitrification process will take place in two large concrete buildings where the glass is poured into stainless steel canisters or containers and allowed to cool. Computational Fluid Dynamics (CFD) was used extensively to calculate the effects of the heat released by molten glass as it is poured and cooled, on the HVAC system and the building structure. CFD studies of the glass cooling in these facilities were used to predict canister temperatures, HVAC air temperatures, concrete temperatures and insulation requirements, and design temperatures for canister handling equipment and instrumentation at various stages of the process. These predictions provided critical input in the design of the HVAC system, specification of insulation, the design of canister handling equipment, and the selection of instrumentation. (authors)

  7. Modelling aging effects on a thermal cycling absorption process column

    SciTech Connect (OSTI)

    Laquerbe, C.; Contreras, S.; Demoment, J.

    2008-07-15

    Palladium coated on alumina is used in hydrogen separation systems operated at CEA/Valduc, and more particularly in Thermal Cycling Absorption Process columns. With such materials, tritium decay is known to induce aging effects which have direct side effects on hydrogen isotopes absorption isotherms. Furthermore in a TCAP column, aging occurs in an heterogeneous way. The possible impacts of these intrinsic material evolutions on the separation performances are investigated here through a numerical approach. (authors)

  8. Measurement and modeling of advanced coal conversion processes

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G.; Smoot, L.D.; Brewster, B.S. Brigham Young Univ., Provo, UT )

    1991-01-01

    The overall objective of this program is the development of predictive capability for the design, scale up, simulation, control and feedstock evaluation in advanced coal conversion devices. This program will merge significant advances made in measuring and quantitatively describing the mechanisms in coal conversion behavior. Comprehensive computer codes for mechanistic modeling of entrained-bed gasification. Additional capabilities in predicting pollutant formation will be implemented and the technology will be expanded to fixed-bed reactors.

  9. Process-scale modeling of elevated wintertime ozone in Wyoming.

    SciTech Connect (OSTI)

    Kotamarthi, V. R.; Holdridge, D. J.; Environmental Science Division

    2007-12-31

    Measurements of meteorological variables and trace gas concentrations, provided by the Wyoming Department of Environmental Quality for Daniel, Jonah, and Boulder Counties in the state of Wyoming, were analyzed for this project. The data indicate that highest ozone concentrations were observed at temperatures of -10 C to 0 C, at low wind speeds of about 5 mph. The median values for nitrogen oxides (NOx) during these episodes ranged between 10 ppbv and 20 ppbv (parts per billion by volume). Measurements of volatile organic compounds (VOCs) during these periods were insufficient for quantitative analysis. The few available VOCs measurements indicated unusually high levels of alkanes and aromatics and low levels of alkenes. In addition, the column ozone concentration during one of the high-ozone episodes was low, on the order of 250 DU (Dobson unit) as compared to a normal column ozone concentration of approximately 300-325 DU during spring for this region. Analysis of this observation was outside the scope of this project. The data analysis reported here was used to establish criteria for making a large number of sensitivity calculations through use of a box photochemical model. Two different VOCs lumping schemes, RACM and SAPRC-98, were used for the calculations. Calculations based on this data analysis indicated that the ozone mixing ratios are sensitive to (a) surface albedo, (b) column ozone, (c) NOx mixing ratios, and (d) available terminal olefins. The RACM model showed a large response to an increase in lumped species containing propane that was not reproduced by the SAPRC scheme, which models propane as a nearly independent species. The rest of the VOCs produced similar changes in ozone in both schemes. In general, if one assumes that measured VOCs are fairly representative of the conditions at these locations, sufficient precursors might be available to produce ozone in the range of 60-80 ppbv under the conditions modeled.

  10. Hybrid models for the simulation of microstructural evolution influenced by coupled, multiple physical processes.

    SciTech Connect (OSTI)

    Tikare, Veena; Hernandez-Rivera, Efrain; Madison, Jonathan D.; Holm, Elizabeth Ann; Patterson, Burton R.; Homer, Eric R.

    2013-09-01

    Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.

  11. BioEarth: Envisioning and developing a new regional earth system model to inform natural and agricultural resource management

    SciTech Connect (OSTI)

    Adam, J. C.; Stephens, J. C.; Chung, Serena; Brady, M. P.; Evans, R. D.; Kruger, C. E.; Lamb, Brian K.; Liu, M. L.; Stockle, Claudio O.; Vaughan, Joseph K.; Rajagopalan, K.; Harrison, John; Tague, C. L.; Kalyanaraman, Anantharaman; Chen, Yong; Guenther, Alex B.; Leung, F. Y.; Leung, Lai-Yung R.; Perleberg, A. B.; Yoder, J.; Allen, Elizabeth; Anderson, S.; Chandrasekharan, B.; Malek, K.; Mullis, T.; Miller, C.; Nergui, T.; Poinsatte, J.; Reyes, J.; Zhu, J.; Choate, J. S.; Jiang, X.; Nelson, R.; Yoon, Jin-Ho; Yorgey, G. G.; Johnson, Kristen; Chinnayakanhalli, K. J.; Hamlet, A. F.; Nijssen, B.; Walden, Von

    2015-04-01

    As managers of agricultural and natural resources are confronted with uncertainties in global change impacts, the complexities associated with the interconnected cycling of nitrogen, carbon, and water present daunting management challenges. Existing models provide detailed information on specific sub-systems (land, air, water, economics, etc). An increasing awareness of the unintended consequences of management decisions resulting from interconnectedness of these sub-systems, however, necessitates coupled regional earth system models (EaSMs). Decision makers needs and priorities can be integrated into the model design and development processes to enhance decision-making relevance and "usability" of EaSMs. BioEarth is a current research initiative with a focus on the U.S. Pacific Northwest region that explores the coupling of multiple stand-alone EaSMs to generate usable information for resource decision-making. Direct engagement between model developers and non-academic stakeholders involved in resource and environmental management decisions throughout the model development process is a critical component of this effort. BioEarth utilizes a "bottom-up" approach, upscaling a catchment-scale model to basin and regional scales, as opposed to the "top-down" approach of downscaling global models utilized by most other EaSM efforts. This paper describes the BioEarth initiative and highlights opportunities and challenges associated with coupling multiple stand-alone models to generate usable information for agricultural and natural resource decision-making.

  12. A new class of high ZT doped bulk nanothermoelectrics through bottom-up synthesis

    Broader source: Energy.gov [DOE]

    Reports on synthesis of large quantities of p- and n-type nanocrystals then sintered into bulk samples with high power factors and low thermal conductivity through impurity doping and nanostructuring

  13. BioEarth: Envisioning and developing a new regional earth system model to inform natural and agricultural resource management

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

    Adam, Jennifer C.; Stephens, Jennie C.; Chung, Serena H.; Brady, Michael P.; Evans, R. David; Kruger, Chad E.; Lamb, Brian K.; Liu, Mingliang; Stöckle, Claudio O.; Vaughan, Joseph K.; et al

    2014-04-24

    Uncertainties in global change impacts, the complexities associated with the interconnected cycling of nitrogen, carbon, and water present daunting management challenges. Existing models provide detailed information on specific sub-systems (e.g., land, air, water, and economics). An increasing awareness of the unintended consequences of management decisions resulting from interconnectedness of these sub-systems, however, necessitates coupled regional earth system models (EaSMs). Decision makers’ needs and priorities can be integrated into the model design and development processes to enhance decision-making relevance and “usability” of EaSMs. BioEarth is a research initiative currently under development with a focus on the U.S. Pacific Northwest region thatmore » explores the coupling of multiple stand-alone EaSMs to generate usable information for resource decision-making. Direct engagement between model developers and non-academic stakeholders involved in resource and environmental management decisions throughout the model development process is a critical component of this effort. BioEarth utilizes a bottom-up approach for its land surface model that preserves fine spatial-scale sensitivities and lateral hydrologic connectivity, which makes it unique among many regional EaSMs. Here, we describe the BioEarth initiative and highlights opportunities and challenges associated with coupling multiple stand-alone models to generate usable information for agricultural and natural resource decision-making.« less

  14. BioEarth: Envisioning and developing a new regional earth system model to inform natural and agricultural resource management

    SciTech Connect (OSTI)

    Adam, Jennifer C.; Stephens, Jennie C.; Chung, Serena H.; Brady, Michael P.; Evans, R. David; Kruger, Chad E.; Lamb, Brian K.; Liu, Mingliang; Stöckle, Claudio O.; Vaughan, Joseph K.; Rajagopalan, Kirti; Harrison, John A.; Tague, Christina L.; Kalyanaraman, Ananth; Chen, Yong; Guenther, Alex; Leung, Fok-Yan; Leung, L. Ruby; Perleberg, Andrew B.; Yoder, Jonathan; Allen, Elizabeth; Anderson, Sarah; Chandrasekharan, Bhagyam; Malek, Keyvan; Mullis, Tristan; Miller, Cody; Nergui, Tsengel; Poinsatte, Justin; Reyes, Julian; Zhu, Jun; Choate, Janet S.; Jiang, Xiaoyan; Nelson, Roger; Yoon, Jin-Ho; Yorgey, Georgine G.; Johnson, Kristen; Chinnayakanahalli, Kiran J.; Hamlet, Alan F.; Nijssen, Bart; Walden, Von

    2014-04-24

    Uncertainties in global change impacts, the complexities associated with the interconnected cycling of nitrogen, carbon, and water present daunting management challenges. Existing models provide detailed information on specific sub-systems (e.g., land, air, water, and economics). An increasing awareness of the unintended consequences of management decisions resulting from interconnectedness of these sub-systems, however, necessitates coupled regional earth system models (EaSMs). Decision makers’ needs and priorities can be integrated into the model design and development processes to enhance decision-making relevance and “usability” of EaSMs. BioEarth is a research initiative currently under development with a focus on the U.S. Pacific Northwest region that explores the coupling of multiple stand-alone EaSMs to generate usable information for resource decision-making. Direct engagement between model developers and non-academic stakeholders involved in resource and environmental management decisions throughout the model development process is a critical component of this effort. BioEarth utilizes a bottom-up approach for its land surface model that preserves fine spatial-scale sensitivities and lateral hydrologic connectivity, which makes it unique among many regional EaSMs. Here, we describe the BioEarth initiative and highlights opportunities and challenges associated with coupling multiple stand-alone models to generate usable information for agricultural and natural resource decision-making.

  15. The application of neural networks with artificial intelligence technique in the modeling of industrial processes

    SciTech Connect (OSTI)

    Saini, K. K.; Saini, Sanju

    2008-10-07

    Neural networks are a relatively new artificial intelligence technique that emulates the behavior of biological neural systems in digital software or hardware. These networks can 'learn', automatically, complex relationships among data. This feature makes the technique very useful in modeling processes for which mathematical modeling is difficult or impossible. The work described here outlines some examples of the application of neural networks with artificial intelligence technique in the modeling of industrial processes.

  16. Reduced order model based on principal component analysis for process simulation and optimization

    SciTech Connect (OSTI)

    Lang, Y.; Malacina, A.; Biegler, L.; Munteanu, S.; Madsen, J.; Zitney, S.

    2009-01-01

    It is well-known that distributed parameter computational fluid dynamics (CFD) models provide more accurate results than conventional, lumped-parameter unit operation models used in process simulation. Consequently, the use of CFD models in process/equipment co-simulation offers the potential to optimize overall plant performance with respect to complex thermal and fluid flow phenomena. Because solving CFD models is time-consuming compared to the overall process simulation, we consider the development of fast reduced order models (ROMs) based on CFD results to closely approximate the high-fidelity equipment models in the co-simulation. By considering process equipment items with complicated geometries and detailed thermodynamic property models, this study proposes a strategy to develop ROMs based on principal component analysis (PCA). Taking advantage of commercial process simulation and CFD software (for example, Aspen Plus and FLUENT), we are able to develop systematic CFD-based ROMs for equipment models in an efficient manner. In particular, we show that the validity of the ROM is more robust within well-sampled input domain and the CPU time is significantly reduced. Typically, it takes at most several CPU seconds to evaluate the ROM compared to several CPU hours or more to solve the CFD model. Two case studies, involving two power plant equipment examples, are described and demonstrate the benefits of using our proposed ROM methodology for process simulation and optimization.

  17. Rate-based process modeling study of CO{sub 2} capture with aqueous monoethanolamine solution

    SciTech Connect (OSTI)

    Zhang, Y.; Chen, H.; Chen, C.C.; Plaza, J.M.; Dugas, R.; Rochelle, G.T.

    2009-10-15

    Rate-based process modeling technology has matured and is increasingly gaining acceptance over traditional equilibrium-stage modeling approaches. Recently comprehensive pilot plant data for carbon dioxide (CO{sub 2}) capture with aqueous monoethanolamine (MEA) solution have become available from the University of Texas at Austin. The pilot plant data cover key process variables including CO{sub 2} concentration in the gas stream, CO{sub 2} loading in lean MEA solution, liquid to gas ratio, and packing type. In this study, we model the pilot plant operation with Aspen RateSep, a second generation rate-based multistage separation unit operation model in Aspen Plus. After a brief review of rate-based modeling, thermodynamic and kinetic models for CO{sub 2} absorption with the MEA solution, and transport property models, we show excellent match of the rate-based model predictions against the comprehensive pilot plant data and we validate the superiority of the rate-based models over the traditional equilibrium-stage models. We further examine the impacts of key rate-based modeling options, i.e., film discretization options and flow model options. The rate-based model provides excellent predictive capability, and it should be very useful for design and scale-up of CO{sub 2} capture processes.

  18. 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

  19. Estimating Heat and Mass Transfer Processes in Green Roof Systems: Current Modeling Capabilities and Limitations (Presentation)

    SciTech Connect (OSTI)

    Tabares Velasco, P. C.

    2011-04-01

    This presentation discusses estimating heat and mass transfer processes in green roof systems: current modeling capabilities and limitations. Green roofs are 'specialized roofing systems that support vegetation growth on rooftops.'

  20. Fundamental processes in the interacting boson model: 0{nu}{beta}{beta} decay

    SciTech Connect (OSTI)

    Iachello, F. [Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06520-8120 (United States); Barea, J. [Departamento de Fisica, Universidad de Concepcion, Casilla 160-C, Concepcion (Chile)

    2011-05-06

    A program to calculate nuclear matrix elements for fundamental processes in the interacting boson model has been initiated. Results for the nuclear matrix elements in neutrinoless double beta decay 0{nu}{beta}{beta} are presented.

  1. Long-Fiber Thermoplastic Injection Molded Composites: from Process Modeling to Property Prediction

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Holbery, Jim D.; Johnson, Kenneth I.; Smith, Mark T.

    2005-09-01

    Recently, long-fiber filled thermoplastics have become a great interest to the automotive industry since these materials offer much better property performance (e.g. elastic moduli, strength, durability) than their short-fiber analogues, and they can be processed through injection molding with some specific tool design. However, in order that long-fiber thermoplastic injection molded composites can be used efficiently for automotive applications, there is a tremendous need to develop process and constitutive models as well as computational tools to predict the microstructure of the as-formed composite, and its resulting properties and macroscopic responses from processing to the final product. The microstructure and properties of such a composite are governed by i) flow-induced fiber orientation, ii) fiber breakage during injection molding, and iii) processing conditions (e,g. pressure, mold and melt temperatures, mold geometries, injection speed, etc.). This paper highlights our efforts to address these challenging issues. The work is an integrated part of a research program supported by the US Department of Energy, which includes The development of process models for long-fiber filled thermoplastics, The construction of an interface between process modeling and property prediction as well as the development of new constitutive models to perform linear and nonlinear structural analyses, Experimental characterization of model parameters and verification of the model predictions.

  2. Validation of the materials-process-product model (coal SNG). [Estimating method for comparing processes, changing assumptions and technology assessment

    SciTech Connect (OSTI)

    Albanese, A.; Bhagat, N.; Friend, L.; Lamontagne, J.; Pouder, R.; Vinjamuri, G.

    1980-03-01

    The use of coal as a source of high Btu gas is currently viewed as one possible means of supplementing dwindling natural gas supplies. While certain coal gasification processes have demonstrated technical feasibility, much uncertainty and inconsistency remains regarding the capital and operating costs of large scale coal conversion facilities; cost estimates may vary by as much as 50%. Studies conducted for the American Gas Association (AGA) and US Energy Research and Development Administration by C.F. Braun and Co. have defined technical specifications and cost guidelines for estimating costs of coal gasification technologies (AGA Guidelines). Based on the AGA Guidelines, Braun has also prepared cost estimates for selected coal gasification processes. Recent efforts by International Research and Technology Inc. (IR and T) have led to development of the Materials-Process-Product Model (MPPM), a comprehensive anaytic tool for evaluation of processes and costs for coal gasification and other coal conversion technologies. This validation of the MPPM presents a comparison of engineering and cost computation methodologies employed in the MPPM to those employed by Braun and comparison of MPPM results to Braun cost estimates. These comparisons indicate that the MPPM has the potential to be a valuable tool for assisting in the evaluation of coal gasification technologies.

  3. Development of an entrained flow gasifier model for process optimization study

    SciTech Connect (OSTI)

    Biagini, E.; Bardi, A.; Pannocchia, G.; Tognotti, L.

    2009-10-15

    Coal gasification is a versatile process to convert a solid fuel in syngas, which can be further converted and separated in hydrogen, which is a valuable and environmentally acceptable energy carrier. Different technologies (fixed beds, fluidized beds, entrained flow reactors) are used, operating under different conditions of temperature, pressure, and residence time. Process studies should be performed for defining the best plant configurations and operating conditions. Although 'gasification models' can be found in the literature simulating equilibrium reactors, a more detailed approach is required for process analysis and optimization procedures. In this work, a gasifier model is developed by using AspenPlus as a tool to be implemented in a comprehensive process model for the production of hydrogen via coal gasification. It is developed as a multizonal model by interconnecting each step of gasification (preheating, devolatilization, combustion, gasification, quench) according to the reactor configuration, that is in entrained flow reactor. The model removes the hypothesis of equilibrium by introducing the kinetics of all steps and solves the heat balance by relating the gasification temperature to the operating conditions. The model allows to predict the syngas composition as well as quantity the heat recovery (for calculating the plant efficiency), 'byproducts', and residual char. Finally, in view of future works, the development of a 'gasifier model' instead of a 'gasification model' will allow different reactor configurations to be compared.

  4. Computational modeling of structure of metal matrix composite in centrifugal casting process

    SciTech Connect (OSTI)

    Zagorski, Roman [Department of Electrotechnology, Faculty of Materials Science and Metallurgy, Silesian University of Technology, ul. Krasinskiego 8, 40-019, Katowice (Poland)

    2007-04-07

    The structure of alumina matrix composite reinforced with crystalline particles obtained during centrifugal casting process are studied. Several parameters of cast process like pouring temperature, temperature, rotating speed and size of casting mould which influent on structure of composite are examined. Segregation of crystalline particles depended on other factors such as: the gradient of density of the liquid matrix and reinforcement, thermal processes connected with solidifying of the cast, processes leading to changes in physical and structural properties of liquid composite are also investigated. All simulation are carried out by CFD program Fluent. Numerical simulations are performed using the FLUENT two-phase free surface (air and matrix) unsteady flow model (volume of fluid model - VOF) and discrete phase model (DPM)

  5. Process-based modeling of the aeloian environment at the dune scale

    SciTech Connect (OSTI)

    Stam, J.M.T. )

    1993-09-01

    Process-based models are quantitative models that simulate the physical process of sedimentation with the objective of reconstructing the spatial distribution, stratification, and properties of the subsurface. In this study, a two-dimensional, process-based model of the aeolian environment, at the dune-interdune scale, has been developed. Sedimentation is governed by the variation of wind velocity over the topography, which is calculated analytically. Velocity calculations are coupled to a sediment transport equation, to determine where erosion and deposition occur. The resulting change in topography determines a new velocity field, which is then calculated. Features that the model simulates include ripple formation and dune migration, as well as the resulting internal sedimentary structures. Process-based models can be used as tool to help interpret structures in ancient formations. This model has been applied specifically to reconstruct dune-interdune sequences observed in cores from the Rotliegendes, localized in the southern Permian basin (North Sea). The interdune strata are characterized by a low permeability. A flow simulation has been done on the aeolian section generated by the model, showing the effect of these heterogeneities on fluid flow.

  6. Modeling of thermally driven hydrological processes in partially saturated fractured rock

    SciTech Connect (OSTI)

    Tsang, Yvonne; Birkholzer, Jens; Mukhopadhyay, Sumit

    2009-03-15

    This paper is a review of the research that led to an in-depth understanding of flow and transport processes under strong heat stimulation in fractured, porous rock. It first describes the anticipated multiple processes that come into play in a partially saturated, fractured porous volcanic tuff geological formation, when it is subject to a heat source such as that originating from the decay of radionuclides. The rationale is then given for numerical modeling being a key element in the study of multiple processes that are coupled. The paper outlines how the conceptualization and the numerical modeling of the problem evolved, progressing from the simplified to the more realistic. Examples of numerical models are presented so as to illustrate the advancement and maturation of the research over the last two decades. The most recent model applied to in situ field thermal tests is characterized by (1) incorporation of a full set of thermal-hydrological processes into a numerical simulator, (2) realistic representation of the field test geometry, in three dimensions, and (3) use of site-specific characterization data for model inputs. Model predictions were carried out prior to initiation of data collection, and the model results were compared to diverse sets of measurements. The approach of close integration between modeling and field measurements has yielded a better understanding of how coupled thermal hydrological processes produce redistribution of moisture within the rock, which affects local permeability values and subsequently the flow of liquid and gases. The fluid flow in turn will change the temperature field. We end with a note on future research opportunities, specifically those incorporating chemical, mechanical, and microbiological factors into the study of thermal and hydrological processes.

  7. Modeling Coupled THMC Processes and Brine Migration in Salt at High Temperatures

    SciTech Connect (OSTI)

    Rutqvist, Jonny; Blanco Martin, Laura; Mukhopadhyay, Sumit; Houseworth, Jim; Birkholzer, Jens

    2014-08-14

    In this report, we present FY2014 progress by Lawrence Berkeley National Laboratory (LBNL) related to modeling of coupled thermal-hydrological-mechanical-chemical (THMC) processes in salt and their effect on brine migration at high temperatures. LBNL’s work on the modeling of coupled THMC processes in salt was initiated in FY2012, focusing on exploring and demonstrating the capabilities of an existing LBNL modeling tool (TOUGH-FLAC) for simulating temperature-driven coupled flow and geomechanical processes in salt. This work includes development related to, and implementation of, essential capabilities, as well as testing the model against relevant information and published experimental data related to the fate and transport of water. we provide more details on the FY2014 work, first presenting updated tools and improvements made to the TOUGH-FLAC simulator, and the use of this updated tool in a new model simulation of long-term THM behavior within a generic repository in a salt formation. This is followed by the description of current benchmarking and validations efforts, including the TSDE experiment. We then present the current status in the development of constitutive relationships and the dual-continuum model for brine migration. We conclude with an outlook for FY2015, which will be much focused on model validation against field experiments and on the use of the model for the design studies related to a proposed heater experiment.

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

    SciTech Connect (OSTI)

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

    1992-02-01

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

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

    SciTech Connect (OSTI)

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

    1992-02-01

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

  10. Mathematical modeling of sulfide flash smelting process. Part 2; Quantitative analysis of radiative heat transfer

    SciTech Connect (OSTI)

    Hahn, Y.B. ); Sohn, H.Y. )

    1990-12-01

    This paper reports on a mathematical model developed to describe the rate processes in an axisymmetric copper flash smelting furnace shaft. A particular feature of the model is the incorporation of the four-flux model to describe the radiative heat transfer by combining the absorbing, emitting, and anisotropic scattering phenomena. The importance of various subprocesses of the radiative heat transfer in a flash smelting furnace has been studied. Model predictions showed that the radiation from the furnace walls and between the particles and the surrounding is the dominant mode of heat transfer in a flash smelting furnace.

  11. MODELING COUPLED PROCESSES OF MULTIPHASE FLOW AND HEAT TRANSFER IN UNSATURATED FRACTURED ROCK

    SciTech Connect (OSTI)

    Y. Wu; S. Mukhopadhyay; K. Zhang; G.S. Bodvarsson

    2006-02-28

    A mountain-scale, thermal-hydrologic (TH) numerical model is developed for investigating unsaturated flow behavior in response to decay heat from the radioactive waste repository at Yucca Mountain, Nevada, USA. The TH model, consisting of three-dimensional (3-D) representations of the unsaturated zone, is based on the current repository design, drift layout, and thermal loading scenario under estimated current and future climate conditions. More specifically, the TH model implements the current geological framework and hydrogeological conceptual models, and incorporates the most updated, best-estimated input parameters. This mountain-scale TH model simulates the coupled TH processes related to mountain-scale multiphase fluid flow, and evaluates the impact of radioactive waste heat on the hydrogeological system, including thermally perturbed liquid saturation, gas- and liquid-phase fluxes, and water and rock temperature elevations, as well as the changes in water flux driven by evaporation/condensation processes and drainage between drifts. For a better description of the ambient geothermal condition of the unsaturated zone system, the TH model is first calibrated against measured borehole temperature data. The ambient temperature calibration provides the necessary surface and water table boundary as well as initial conditions. Then, the TH model is used to obtain scientific understanding of TH processes in the Yucca Mountain unsaturated zone under the designed schedule of repository thermal load.

  12. Modeling and simulation of offshore wind farm O&M processes

    SciTech Connect (OSTI)

    Joschko, Philip; Widok, Andi H.; Appel, Susanne; Greiner, Saskia; Albers, Henning; Page, Bernd

    2015-04-15

    This paper describes a holistic approach to operation and maintenance (O&M) processes in the domain of offshore wind farm power generation. The acquisition and process visualization is followed by a risk analysis of all relevant processes. Hereafter, a tool was designed, which is able to model the defined processes in a BPMN 2.0 notation, as well as connect and simulate them. Furthermore, the notation was enriched with new elements, representing other relevant factors that were, to date, only displayable with much higher effort. In that regard a variety of more complex situations were integrated, such as for example new process interactions depending on different weather influences, in which case a stochastic weather generator was combined with the business simulation or other wind farm aspects important to the smooth running of the offshore wind farms. In addition, the choices for different methodologies, such as the simulation framework or the business process notation will be presented and elaborated depending on the impact they had on the development of the approach and the software solution. - Highlights: • Analysis of operation and maintenance processes of offshore wind farms • Process modeling with BPMN 2.0 • Domain-specific simulation tool.

  13. Modeling Coupled THM Processes and Brine Migration in Salt at High Temperatures

    SciTech Connect (OSTI)

    Rutqvist, Jonny; Blanco-Martin, Laura; Molins, Sergi; Trebotich, David; Birkholzer, Jens

    2015-09-01

    In this report, we present FY2015 progress by Lawrence Berkeley National Laboratory (LBNL) related to modeling of coupled thermal-hydrological-mechanical-chemical (THMC) processes in salt and their effect on brine migration at high temperatures. This is a combined milestone report related to milestone Salt R&D Milestone “Modeling Coupled THM Processes and Brine Migration in Salt at High Temperatures” (M3FT-15LB0818012) and the Salt Field Testing Milestone (M3FT-15LB0819022) to support the overall objectives of the salt field test planning.

  14. AGU Chapman Conference Hydrogeologic Processes: Building and Testing Atomistic- to Basin-Scale Models

    SciTech Connect (OSTI)

    Weaver, B.

    1994-12-31

    This report presents details of the Chapman Conference given on June 6--9, 1994 in Lincoln, New Hampshire. This conference covered the scale of processes involved in coupled hydrogeologic mass transport and a concept of modeling and testing from the atomistic- to the basin- scale. Other topics include; the testing of fundamental atomic level parameterizations in the laboratory and field studies of fluid flow and mass transport and the next generation of hydrogeologic models. Individual papers from this conference are processed separately for the database.

  15. "Big Picture" Process Modeling Tools |GE Global Research

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

    Using process modeling tools to attain cost-effective results for GE customers Click to email this to a friend (Opens in new window) Share on Facebook (Opens in new window) Click to share (Opens in new window) Click to share on LinkedIn (Opens in new window) Click to share on Tumblr (Opens in new window) Using process modeling tools to attain cost-effective results for GE customers Jimmy Lopez 2015.03.26 Sometimes, we need to look outside the box to realize the powerful tools we have inside.

  16. Final Report Collaborative Project. Improving the Representation of Coastal and Estuarine Processes in Earth System Models

    SciTech Connect (OSTI)

    Bryan, Frank; Dennis, John; MacCready, Parker; Whitney, Michael

    2015-11-20

    This project aimed to improve long term global climate simulations by resolving and enhancing the representation of the processes involved in the cycling of freshwater through estuaries and coastal regions. This was a collaborative multi-institution project consisting of physical oceanographers, climate model developers, and computational scientists. It specifically targeted the DOE objectives of advancing simulation and predictive capability of climate models through improvements in resolution and physical process representation. The main computational objectives were: 1. To develop computationally efficient, but physically based, parameterizations of estuary and continental shelf mixing processes for use in an Earth System Model (CESM). 2. To develop a two-way nested regional modeling framework in order to dynamically downscale the climate response of particular coastal ocean regions and to upscale the impact of the regional coastal processes to the global climate in an Earth System Model (CESM). 3. To develop computational infrastructure to enhance the efficiency of data transfer between specific sources and destinations, i.e., a point-to-point communication capability, (used in objective 1) within POP, the ocean component of CESM.

  17. Process and economic model of in-field heavy oil upgrading using aqueous pyrolysis

    SciTech Connect (OSTI)

    Thorsness, C. B., LLNL

    1997-01-21

    A process and economic model for aqueous pyrolysis in-field upgrading of heavy oil has been developed. The model has been constructed using the ASPEN PLUS chemical process simulator. The process features cracking of heavy oil at moderate temperatures in the presence of water to increase oil quality and thus the value of the oil. Calculations with the model indicate that for a 464 Mg/day (3,000 bbl/day) process, which increases the oil API gravity of the processed oil from 13.5{degree} to 22.4{degree}, the required value increase of the oil would need to be at least $2.80/Mg{center_dot}{degree}API($0.40/bbl{center_dot}{degree}API) to make the process economically attractive. This level of upgrading has been demonstrated in preliminary experiments with candidate catalysts. For improved catalysts capable of having the coke make and increasing the pyrolysis rate, a required price increase for the oil as low as $1.34/Mg{center_dot}{degree}API ($0.21/bbl{center_dot}{degree}API)has been calculated.

  18. A Process Model for the Production of Hydrogen Using High Temperature Electrolysis

    SciTech Connect (OSTI)

    M. G. Mc Kellar; E. A. Harvego; M. Richards; A. Shenoy

    2006-07-01

    High temperature electrolysis (HTE) involves the splitting of stream into hydrogen and oxygen at high temperatures. The primary advantage of HTE over conventional low temperature electrolysis is that considerably higher hydrogen production efficiencies can be achieved. Performing the electrolysis process at high temperatures results in more favorable thermodynamics for electrolysis, more efficient production of electricity, and allows direct use of process heat to generate steam. This paper presents the results of process analyses performed to evaluate the hydrogen production efficiencies of an HTE plant coupled to a 600 MWt Modular Helium Reactor (MHR) that supplies both the electricity and process heat needed to drive the process. The MHR operates with a coolant outlet temperature of 950 C. Approximately 87% of the high-temperature heat is used to generate electricity at high efficiency using a direct, Brayton-cycle power conversion system. The remaining high-temperature heat is used to generate a superheated steam / hydrogen mixture that is supplied to the electrolyzers. The analyses were performed using the HYSYS process modeling software. The model used to perform the analyses consisted of three loops; a primary high temperature helium loop, a secondary helium loop and the HTE process loop. The detailed model included realistic representations of all major components in the system, including pumps, compressors, heat exchange equipment, and the electrolysis stack. The design of the hydrogen production process loop also included a steam-sweep gas system to remove oxygen from the electrolysis stack so that it can be recovered and used for other applications. Results of the process analyses showed that hydrogen production efficiencies in the range of 45% to 50% are achievable with this system.

  19. Experiments to populate and validate a processing model for polyurethane foam :

    SciTech Connect (OSTI)

    Mondy, Lisa Ann; Rao, Rekha Ranjana; Shelden, Bion; Soehnel, Melissa Marie; O'Hern, Timothy J.; Grillet, Anne; Celina, Mathias Christopher; Wyatt, Nicholas B.; Russick, Edward Mark; Bauer, Stephen J.; Hileman, Michael Bryan; Urquhart, Alexander; Thompson, Kyle Richard; Smith, David Michael

    2014-03-01

    We are developing computational models to elucidate the expansion and dynamic filling process of a polyurethane foam, PMDI. The polyurethane of interest is chemically blown, where carbon dioxide is produced via the reaction of water, the blowing agent, and isocyanate. The isocyanate also reacts with polyol in a competing reaction, which produces the polymer. Here we detail the experiments needed to populate a processing model and provide parameters for the model based on these experiments. The model entails solving the conservation equations, including the equations of motion, an energy balance, and two rate equations for the polymerization and foaming reactions, following a simplified mathematical formalism that decouples these two reactions. Parameters for the polymerization kinetics model are reported based on infrared spectrophotometry. Parameters describing the gas generating reaction are reported based on measurements of volume, temperature and pressure evolution with time. A foam rheology model is proposed and parameters determined through steady-shear and oscillatory tests. Heat of reaction and heat capacity are determined through differential scanning calorimetry. Thermal conductivity of the foam as a function of density is measured using a transient method based on the theory of the transient plane source technique. Finally, density variations of the resulting solid foam in several simple geometries are directly measured by sectioning and sampling mass, as well as through x-ray computed tomography. These density measurements will be useful for model validation once the complete model is implemented in an engineering code.

  20. A dynamic process model of a natural gas combined cycle -- Model development with startup and shutdown simulations

    SciTech Connect (OSTI)

    Liese, Eric; Zitney, Stephen E.

    2013-01-01

    Research in dynamic process simulation for integrated gasification combined cycles (IGCC) with carbon capture has been ongoing at the National Energy Technology Laboratory (NETL), culminating in a full operator training simulator (OTS) and immersive training simulator (ITS) for use in both operator training and research. A derivative work of the IGCC dynamic simulator has been a modification of the combined cycle section to more closely represent a typical natural gas fired combined cycle (NGCC). This paper describes the NGCC dynamic process model and highlights some of the simulator’s current capabilities through a particular startup and shutdown scenario.

  1. Exascale Co-design for Modeling Materials in Extreme Environments

    SciTech Connect (OSTI)

    Germann, Timothy C.

    2014-07-08

    Computational materials science has provided great insight into the response of materials under extreme conditions that are difficult to probe experimentally. For example, shock-induced plasticity and phase transformation processes in single-crystal and nanocrystalline metals have been widely studied via large-scale molecular dynamics simulations, and many of these predictions are beginning to be tested at advanced 4th generation light sources such as the Advanced Photon Source (APS) and Linac Coherent Light Source (LCLS). I will describe our simulation predictions and their recent verification at LCLS, outstanding challenges in modeling the response of materials to extreme mechanical and radiation environments, and our efforts to tackle these as part of the multi-institutional, multi-disciplinary Exascale Co-design Center for Materials in Extreme Environments (ExMatEx). ExMatEx has initiated an early and deep collaboration between domain (computational materials) scientists, applied mathematicians, computer scientists, and hardware architects, in order to establish the relationships between algorithms, software stacks, and architectures needed to enable exascale-ready materials science application codes within the next decade. We anticipate that we will be able to exploit hierarchical, heterogeneous architectures to achieve more realistic large-scale simulations with adaptive physics refinement, and are using tractable application scale-bridging proxy application testbeds to assess new approaches and requirements. Such current scale-bridging strategies accumulate (or recompute) a distributed response database from fine-scale calculations, in a top-down rather than bottom-up multiscale approach.

  2. MODELING THE UREX-PLUS-3A PROCESS USING ASPEN PLUS COUPLED WITH AMUSE

    SciTech Connect (OSTI)

    Smith, F; Richard Dimenna, R

    2008-01-11

    A plant level simulation of the UREX+3a separations process has been developed using AMUSE for solvent extraction calculations coupled with Aspen Plus for other operations. AMUSE, an Excel based application developed at Argonne National Laboratory [1], performs a rigorous calculation of countercurrent solvent extraction processes using thermodynamically based distribution coefficients specifically designed for nuclear separations. Aspen Plus [2] models simulate other separations plant operations such as head end assembly chopping and dissolution, product solidification, acid recovery, off-gas treatment and waste water treatment. The model predicts that 55 feed streams and 14 output streams will be generated by separations plant operation. On the basis of one metric ton of initial reactor fuel, the model predicts a plant throughput of approximately 200 metric tonnes of material. Approximately half is treated waste water. Another 30% is gas emissions arising from feed to the calcination furnaces. The gas stream is treated for discharge to the environment. About 5% of the throughput is product material. Another 10% is recovered organics and acid that may be recycled. The remaining 5% is contaminated waste that requires disposal. While these results are preliminary, the model has successfully simulated operation of the UREX+3a separations process. Coupling AMUSE to Aspen Plus provides rigorous solvent extraction calculations directly within the plant simulation, greatly increasing the accuracy of the model. Many areas, such as acid recycle, can be optimized to improve performance and reduce material usage and waste generation. The rigorous plant simulation model resulting from this work provides a framework to conduct such studies. The model is easily modified to simulate other variations of the UREX+ process.

  3. Development of Kinetic Models for the Liquid Phase Methanol (LPMEOH tm) Process

    SciTech Connect (OSTI)

    Xiang-Dong Peng

    2002-06-01

    This report covers our recent work on the kinetics of the LPMEOH{trademark} process. The major part of the report concerns the development of more robust kinetic models for the LPMEOH{trademark} reaction system. The development was needed to meet the requirements for more accurate process simulations over a wide range of conditions. To this end, kinetic experiments were designed based on commercial needs and a D-Optimal design package. A database covering 53 different conditions was built. Two new reactions were identified and added to the LPMEOH{trademark} reaction network. New rate models were developed for all 15 reactions in the system. The new rate models are more robust than the original ones, showing better fit to the experimental results over a wide range of conditions. Related to this model development are some new understandings about the sensitivity of rate models and their effects on catalyst life study. The last section of this report covers a separate topic: water injection to the LPMEOH{trademark} reactor and its effects on the LPMEOH{trademark} process. An investigation was made of whether water injection can enhance the reactor productivity and how this enhancement depends on the composition of the major syngas feed. A water injection condition that resulted in 32% enhancement in productivity was observed. A catalyst life test under this water injection condition was conducted and showed no negative effects of water injection on catalyst stability.

  4. Process Options Description for Steam Reforming Flowsheet Model of INEEL Tank Farm Waste

    SciTech Connect (OSTI)

    Taylor, D.D.; Barnes, C.M.; Nichols, T.T.

    2002-05-21

    Technical information is provided herein that is required for development of a steady-state process simulation of a baseline steam reforming treatment train for Tank Farm waste at the Idaho National Engineering and Environmental Laboratory (INEEL). This document supercedes INEEL/EXT-2001-173, produced in FY2001 to support simulation of the direct vitrification treatment train which was the previous process baseline. A process block flow diagram for steam reforming is provided, together with a list of unit operations which constitute the process. A detailed description of each unit operation is given which includes its purpose, principal phenomena present, expected pressure and temperature ranges, key chemical species in the inlet steam, and the proposed manner in which the unit operation is to be modeled in the steady state process simulation. Models for the unit operations may be mechanistic (based on first principles), empirical (based solely on pilot test data without extrapolation) , or by correlations (based on extrapolative or statistical schemes applied to pilot test data). Composition data for the expected process feed streams is provided.

  5. Report on Modeling Coupled Processes in the Near Field of a Clay Repository

    Broader source: Energy.gov [DOE]

    Clay/shale has been considered as potential host rock for geological disposal of high-level radioactive waste throughout the world. Coupled thermal, hydrological, mechanical, and chemical (THMC) processes have a significant impact on the long-term safety of a clay repository. This report documents results from three R&D activities: (1) implementation and validation of constitutive relationships, (2) development of a discrete fracture network (DFN) model for investigating coupled processes in the excavation damaged zone, and (3) development of a THM model for the Full-Scale Emplacement Experiment tests at Mont Terri, Switzerland, for the purpose of model validation. One major goal is to provide a better understanding of the evolution of the excavation damage zone in clay repositories.

  6. Evaluation of Features, Events, and Processes (FEP) for the Biosphere Model

    SciTech Connect (OSTI)

    M. Wasiolek; P. Rogers

    2004-10-27

    The purpose of this analysis report is to evaluate and document the inclusion or exclusion of biosphere features, events, and processes (FEPs) with respect to modeling used to support the total system performance assessment (TSPA) for the license application (LA). A screening decision, either ''Included'' or ''Excluded'', is given for each FEP along with the corresponding technical basis for the excluded FEPs and the descriptions of how the included FEPs were incorporated in the biosphere model. This information is required by the U.S. Nuclear Regulatory Commission (NRC) regulations at 10 CFR 63.114 (d, e, and f) [DIRS 156605]. The FEPs addressed in this report concern characteristics of the reference biosphere, the receptor, and the environmental transport and receptor exposure pathways for the groundwater and volcanic ash exposure scenarios considered in biosphere modeling. This revision provides the summary of the implementation of included FEPs in TSPA-LA, (i.e., how the FEP is included); for excluded FEPs, this analysis provides the technical basis for exclusion from TSPA-LA (i.e., why the FEP is excluded). This report is one of the 10 documents constituting the biosphere model documentation suite. A graphical representation of the documentation hierarchy for the biosphere model is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling. The ''Biosphere Model Report'' describes in detail the biosphere conceptual model and mathematical model. The input parameter reports shown to the right of the ''Biosphere Model Report'' contain detailed descriptions of the model input parameters and their development. Outputs from these six reports are used in the ''Nominal Performance Biosphere Dose Conversion Factor Analysis and Disruptive Event Biosphere Dose Conversion Factor Analysis'' to generate the biosphere dose conversion factors (BDCFs), which are input parameters for

  7. Reflood completion report: Volume 1. A phenomenological thermal-hydraulic model of hot rod bundles experiencing simultaneous bottom and top quenching and an optimization methodology for closure development

    SciTech Connect (OSTI)

    Nelson, R.A. Jr.; Pimentel, D.A.; Jolly-Woodruff, S.; Spore, J.

    1998-04-01

    In this report, a phenomenological model of simultaneous bottom-up and top-down quenching is developed and discussed. The model was implemented in the TRAC-PF1/MOD2 computer code. Two sets of closure relationships were compared within the study, the Absolute set and the Conditional set. The Absolute set of correlations is frequently viewed as the pure set because the correlations is frequently viewed as the pure set because the correlations utilize their original coefficients as suggested by the developer. The Conditional set is a modified set of correlations with changes to the correlation coefficient only. Results for these two sets indicate quite similar results. This report also summarizes initial results of an effort to investigate nonlinear optimization techniques applied to the closure model development. Results suggest that such techniques can provide advantages for future model development work, but that extensive expertise is required to utilize such techniques (i.e., the model developer must fully understand both the physics of the process being represented and the computational techniques being employed). The computer may then be used to improve the correlation of computational results with experiments.

  8. TOWARD LOW-COST FABRICATION OF MICROCHANNEL PROCESS TECHNOLOGIES - COST MODELING FOR MANUFACTURING DEVELOPMENT

    SciTech Connect (OSTI)

    Leith, Steven D.; King, Dale A.; Paul, Brian

    2010-11-07

    identify new paths to lower cost fabrication. Through systematic exploration of fabrication process capabilities and associated cost structures, the MBI is developing volume-sensitive cost estimation models for predicting manufacturing costs of MPT devices fabricated using different processing technologies. The process-based cost models are used to develop an understanding of the economic trade-offs between candidate processes and are utilized in a design for manufacturing approach to MPT device fabrication. In this paper we present results and analysis of the cost modeling effort to date and apply the methodology in case study of a stainless steel MPT device designed, built and tested by Pacific Northwest National Laboratory. Extensions of the model to adjacent material sets and the interaction of device designs with fabrication processes will be discussed.

  9. Validation of New Process Models for Large Injection-Molded Long-Fiber Thermoplastic Composite Structures

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Jin, Xiaoshi; Wang, Jin; Kunc, Vlastimil; Tucker III, Charles L.

    2012-02-23

    This report describes the work conducted under the CRADA Nr. PNNL/304 between Battelle PNNL and Autodesk whose objective is to validate the new process models developed under the previous CRADA for large injection-molded LFT composite structures. To this end, the ARD-RSC and fiber length attrition models implemented in the 2013 research version of Moldflow was used to simulate the injection molding of 600-mm x 600-mm x 3-mm plaques from 40% glass/polypropylene (Dow Chemical DLGF9411.00) and 40% glass/polyamide 6,6 (DuPont Zytel 75LG40HSL BK031) materials. The injection molding was performed by Injection Technologies, Inc. at Windsor, Ontario (under a subcontract by Oak Ridge National Laboratory, ORNL) using the mold offered by the Automotive Composite Consortium (ACC). Two fill speeds under the same back pressure were used to produce plaques under slow-fill and fast-fill conditions. Also, two gating options were used to achieve the following desired flow patterns: flows in edge-gated plaques and in center-gated plaques. After molding, ORNL performed measurements of fiber orientation and length distributions for process model validations. The structure of this report is as follows. After the Introduction (Section 1), Section 2 provides a summary of the ARD-RSC and fiber length attrition models. A summary of model implementations in the latest research version of Moldflow is given in Section 3. Section 4 provides the key processing conditions and parameters for molding of the ACC plaques. The validations of the ARD-RSC and fiber length attrition models are presented and discussed in Section 5. The conclusions will be drawn in Section 6.

  10. A generalized multi-dimensional mathematical model for charging and discharging processes in a supercapacitor

    SciTech Connect (OSTI)

    Allu, Srikanth; Velamur Asokan, Badri; Shelton, William A; Philip, Bobby; Pannala, Sreekanth

    2014-01-01

    A generalized three dimensional computational model based on unied formulation of electrode- electrolyte-electrode system of a electric double layer supercapacitor has been developed. The model accounts for charge transport across the solid-liquid system. This formulation based on volume averaging process is a widely used concept for the multiphase ow equations ([28] [36]) and is analogous to porous media theory typically employed for electrochemical systems [22] [39] [12]. This formulation is extended to the electrochemical equations for a supercapacitor in a consistent fashion, which allows for a single-domain approach with no need for explicit interfacial boundary conditions as previously employed ([38]). In this model it is easy to introduce the spatio-temporal variations, anisotropies of physical properties and it is also conducive for introducing any upscaled parameters from lower length{scale simulations and experiments. Due to the irregular geometric congurations including porous electrode, the charge transport and subsequent performance characteristics of the super-capacitor can be easily captured in higher dimensions. A generalized model of this nature also provides insight into the applicability of 1D models ([38]) and where multidimensional eects need to be considered. In addition, simple sensitivity analysis on key input parameters is performed in order to ascertain the dependence of the charge and discharge processes on these parameters. Finally, we demonstarted how this new formulation can be applied to non-planar supercapacitors

  11. On the Bayesian Treed Multivariate Gaussian Process with Linear Model of Coregionalization

    SciTech Connect (OSTI)

    Konomi, Bledar A.; Karagiannis, Georgios; Lin, Guang

    2015-02-01

    The Bayesian treed Gaussian process (BTGP) has gained popularity in recent years because it provides a straightforward mechanism for modeling non-stationary data and can alleviate computational demands by fitting models to less data. The extension of BTGP to the multivariate setting requires us to model the cross-covariance and to propose efficient algorithms that can deal with trans-dimensional MCMC moves. In this paper we extend the cross-covariance of the Bayesian treed multivariate Gaussian process (BTMGP) to that of linear model of Coregionalization (LMC) cross-covariances. Different strategies have been developed to improve the MCMC mixing and invert smaller matrices in the Bayesian inference. Moreover, we compare the proposed BTMGP with existing multiple BTGP and BTMGP in test cases and multiphase flow computer experiment in a full scale regenerator of a carbon capture unit. The use of the BTMGP with LMC cross-covariance helped to predict the computer experiments relatively better than existing competitors. The proposed model has a wide variety of applications, such as computer experiments and environmental data. In the case of computer experiments we also develop an adaptive sampling strategy for the BTMGP with LMC cross-covariance function.

  12. Integrated process modeling for the laser inertial fusion Energy (LIFE) generation system

    SciTech Connect (OSTI)

    Meier, W R; Anklam, T M; Erlandson, A C; Miles, R R; Simon, A J; Sawicki, R; Storm, E

    2009-10-22

    A concept for a new fusion-fission hybrid technology is being developed at Lawrence Livermore National Laboratory. The primary application of this technology is base-load electrical power generation. However, variants of the baseline technology can be used to 'burn' spent nuclear fuel from light water reactors or to perform selective transmutation of problematic fission products. The use of a fusion driver allows very high burn-up of the fission fuel, limited only by the radiation resistance of the fuel form and system structures. As a part of this process, integrated process models have been developed to aid in concept definition. Several models have been developed. A cost scaling model allows quick assessment of design changes or technology improvements on cost of electricity. System design models are being used to better understand system interactions and to do design trade-off and optimization studies. Here we describe the different systems models and present systems analysis results. Different market entry strategies are discussed along with potential benefits to US energy security and nuclear waste disposal. Advanced technology options are evaluated and potential benefits from additional R&D targeted at the different options is quantified.

  13. Elementary model of severe plastic deformation by KoBo process

    SciTech Connect (OSTI)

    Gusak, A.; Storozhuk, N.; Danielewski, M. Korbel, A.; Bochniak, M.

    2014-01-21

    Self-consistent model of generation, interaction, and annihilation of point defects in the gradient of oscillating stresses is presented. This model describes the recently suggested method of severe plastic deformation by combination of pressure and oscillating rotations of the die along the billet axis (KoBo process). Model provides the existence of distinct zone of reduced viscosity with sharply increased concentration of point defects. This zone provides the high extrusion velocity. Presented model confirms that the Severe Plastic Deformation (SPD) in KoBo may be treated as non-equilibrium phase transition of abrupt drop of viscosity in rather well defined spatial zone. In this very zone, an intensive lateral rotational movement proceeds together with generation of point defects which in self-organized manner make rotation possible by the decrease of viscosity. The special properties of material under KoBo version of SPD can be described without using the concepts of nonequilibrium grain boundaries, ballistic jumps and amorphization. The model can be extended to include different SPD processes.

  14. New process modeling [sic], design, and control strategies for energy efficiency, high product quality, and improved productivity in the process industries. Final project report

    SciTech Connect (OSTI)

    Ray, W. Harmon

    2002-06-05

    This project was concerned with the development of process design and control strategies for improving energy efficiency, product quality, and productivity in the process industries. In particular, (i) the resilient design and control of chemical reactors, and (ii) the operation of complex processing systems, was investigated. Specific topics studied included new process modeling procedures, nonlinear controller designs, and control strategies for multiunit integrated processes. Both fundamental and immediately applicable results were obtained. The new design and operation results from this project were incorporated into computer-aided design software and disseminated to industry. The principles and design procedures have found their way into industrial practice.

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

    SciTech Connect (OSTI)

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

    2004-06-14

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

  16. A Model-Based Signal Processing Approach to Nuclear Explosion Monitoring

    SciTech Connect (OSTI)

    Rodgers, A; Harris, D; Pasyanos, M

    2007-03-14

    This report describes research performed under Laboratory Research and Development Project 05-ERD-019, entitled ''A New Capability for Regional High-Frequency Seismic Wave Simulation in Realistic Three-Dimensional Earth Models to Improve Nuclear Explosion Monitoring''. A more appropriate title for this project is ''A Model-Based Signal Processing Approach to Nuclear Explosion Monitoring''. This project supported research for a radically new approach to nuclear explosion monitoring as well as allowed the development new capabilities in computational seismology that can contribute to NNSA/NA-22 Programs.

  17. Process Options Description for Vitrification Flowsheet Model of INEEL Sodium Bearing Waste

    SciTech Connect (OSTI)

    Nichols, Todd Travis; Taylor, Dean Dalton; Lauerhass, Lance; Barnes, Charles Marshall

    2001-02-01

    The purpose of this document is to provide the technical information to Savannah River Site (SRS) personnel that is required for the development of a basic steady-state process simulation of the vitrification treatment train of sodium bearing waste (SBW) at Idaho National Engineering and nvironmental Laboratory (INEEL). INEEL considers simulation to have an important role in the integration/optimization of treatment process trains for the High Level Waste (HLW) Program. This project involves a joint Technical Task Plan (TTP ID77WT31, Subtask C) between SRS and INEEL. The work scope of simulation is different at the two sites. This document addresses only the treatment of SBW at INEEL. The simulation model(s) is to be built by SRS for INEEL in FY-2001.

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

    SciTech Connect (OSTI)

    Zachara, John M.

    2003-06-01

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

  19. Radio frequency models of novae in eruption. I. The free-free process in bipolar morphologies

    SciTech Connect (OSTI)

    Ribeiro, V. A. R. M.; Simon, T.; Woudt, P. A.; Chomiuk, L.; Munari, U.; Steffen, W.; Koning, N.; O'Brien, T. J.; Bode, M. F.

    2014-09-01

    Observations of novae at radio frequencies provide us with a measure of the total ejected mass, density profile, and kinetic energy of a nova eruption. The radio emission is typically well characterized by the free-free emission process. Most models to date have assumed spherical symmetry for the eruption, although for as long as there have been radio observations of these systems, it has been known that spherical eruptions are too simplistic a geometry. In this paper, we build bipolar models of the nova eruption, assuming the free-free process, and show the effects of varying different parameters on the radio light curves. The parameters considered include the ratio of the minor- to major-axis, the inclination angle, and shell thickness. We also show the uncertainty introduced when fitting spherical-model synthetic light curves to bipolar-model synthetic light curves. We find that the optically thick phase rises with the same power law (S {sub ?}?t {sup 2}) for both the spherical and bipolar models. In the bipolar case, there is a 'plateau' phasedepending on the thickness of the shell as well as the ratio of the minor- to major-axisbefore the final decline, which follows the same power law (S {sub ?}?t {sup 3}) as in the spherical case. Finally, fitting spherical models to the bipolar-model synthetic light curves requires, in the worst-case scenario, doubling the ejected mass, more than halving the electron temperature, and reducing the shell thickness by nearly a factor of 10. This implies that in some systems we have been over-predicting the ejected masses and under-predicting the electron temperature of the ejecta.

  20. Experiments to Populate and Validate a Processing Model for Polyurethane Foam: Additional Data for Structural Foams.

    SciTech Connect (OSTI)

    Rao, Rekha R.; Celina, Mathias C.; Giron, Nicholas Henry; Long, Kevin Nicholas; Russick, Edward M.

    2015-01-01

    We are developing computational models to help understand manufacturing processes, final properties and aging of structural foam, polyurethane PMDI. Th e resulting model predictions of density and cure gradients from the manufacturing process will be used as input to foam heat transfer and mechanical models. BKC 44306 PMDI-10 and BKC 44307 PMDI-18 are the most prevalent foams used in structural parts. Experiments needed to parameterize models of the reaction kinetics and the equations of motion during the foam blowing stages were described for BKC 44306 PMDI-10 in the first of this report series (Mondy et al. 2014). BKC 44307 PMDI-18 is a new foam that will be used to make relatively dense structural supports via over packing. It uses a different catalyst than those in the BKC 44306 family of foams; hence, we expect that the reaction kineti cs models must be modified. Here we detail the experiments needed to characteriz e the reaction kinetics of BKC 44307 PMDI-18 and suggest parameters for the model based on these experiments. In additi on, the second part of this report describes data taken to provide input to the preliminary nonlinear visco elastic structural response model developed for BKC 44306 PMDI-10 foam. We show that the standard cu re schedule used by KCP does not fully cure the material, and, upon temperature elevation above 150 o C, oxidation or decomposition reactions occur that alter the composition of the foam. These findings suggest that achieving a fully cured foam part with this formulation may be not be possible through therma l curing. As such, visco elastic characterization procedures developed for curing thermosets can provide only approximate material properties, since the state of the material continuously evolves during tests.

  1. HYDRODYNAMIC THERMAL MODELING OF 9-CELL ILC CAVITY ELECTROPOLISHING AND IMPLICATIONS FOR IMPROVING THE EP PROCESS

    SciTech Connect (OSTI)

    Charles Reece; John Mammosser; Jun Ortega

    2008-02-12

    Multi-cell niobium cavities often obtain the highest performance levels after having been subjected to an electropolishing (EP) process. The horizontal EP process first developed at KEK/Nomura Plating for TRISTAN[1] cavities is being applied to TESLA-style cavities and other structures for the XFEL and ILC R&D. Jefferson Lab is presently carrying this activity in the US. Because the local electropolishing current density is highly temperature dependent, we have created using CFDesign a full-scale hydrodynamic model which simulates the various thermal conditions present during 9-cell cavity electropolishing. The results of these simulations are compared with exterior surface temperature data gathered during ILC cavity EP at JLab. Having benchmarked the simulation, we explore the affect of altered boundary conditions in order to evaluate potentially beneficial modifications to the current standard process.

  2. Modeling the electrical resistivity of deformation processed metal-metal composites

    SciTech Connect (OSTI)

    Tian, Liang; Anderson, Iver; Riedemann, Trevor; Russell, Alan

    2014-09-01

    Deformation processed metalmetal (matrixreinforcement) composites (DMMCs) are high-strength, high-conductivity in situ composites produced by severe plastic deformation. The electrical resistivity of DMMCs is rarely investigated mechanistically and tends to be slightly higher than the rule-of-mixtures prediction. In this paper, we analyze several possible physical mechanisms (i.e. phonons, interfaces, mutual solution, grain boundaries, dislocations) responsible for the electrical resistivity of DMMC systems and how these mechanisms could be affected by processing conditions (i.e. temperature, deformation processing). As an innovation, we identified and assembled the major scattering mechanisms for specific DMMC systems and modeled their electrical resistivity in combination. From this analysis, it appears that filament coarsening rather than dislocation annihilation is primarily responsible for the resistivity drop observed in these materials after annealing and that grain boundary scattering contributes to the resistivity at least at the same magnitude as does interface scattering.

  3. A Technical Review on Biomass Processing: Densification, Preprocessing, Modeling and Optimization

    SciTech Connect (OSTI)

    Jaya Shankar Tumuluru; Christopher T. Wright

    2010-06-01

    It is now a well-acclaimed fact that burning fossil fuels and deforestation are major contributors to climate change. Biomass from plants can serve as an alternative renewable and carbon-neutral raw material for the production of bioenergy. Low densities of 40–60 kg/m3 for lignocellulosic and 200–400 kg/m3 for woody biomass limits their application for energy purposes. Prior to use in energy applications these materials need to be densified. The densified biomass can have bulk densities over 10 times the raw material helping to significantly reduce technical limitations associated with storage, loading and transportation. Pelleting, briquetting, or extrusion processing are commonly used methods for densification. The aim of the present research is to develop a comprehensive review of biomass processing that includes densification, preprocessing, modeling and optimization. The specific objective include carrying out a technical review on (a) mechanisms of particle bonding during densification; (b) methods of densification including extrusion, briquetting, pelleting, and agglomeration; (c) effects of process and feedstock variables and biomass biochemical composition on the densification (d) effects of preprocessing such as grinding, preheating, steam explosion, and torrefaction on biomass quality and binding characteristics; (e) models for understanding the compression characteristics; and (f) procedures for response surface modeling and optimization.

  4. Quantum states for quantum processes: A toy model for ammonia inversion spectra

    SciTech Connect (OSTI)

    Arteca, Gustavo A. [Departement de Chimie et Biochimie and Biomolecular Sciences Programme, Laurentian University, Ramsey Lake Road, Sudbury, Ontario, Canada P3E 2C6 (Canada); Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden); Tapia, O. [Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden)

    2011-07-15

    Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the ''chemical species.'' This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.

  5. Estimation of net primary productivity using a process-based model in Gansu Province, Northwest China

    SciTech Connect (OSTI)

    Wang, Peijuan; Xie, Donghui; Zhou, Yuyu; E, Youhao; Zhu, Qijiang

    2014-01-16

    The ecological structure in the arid and semi-arid region of Northwest China with forest, grassland, agriculture, Gobi, and desert, is complex, vulnerable, and unstable. It is a challenging and sustaining job to keep the ecological structure and improve its ecological function. Net primary productivity (NPP) modeling can help to improve the understanding of the ecosystem, and therefore, improve ecological efficiency. The boreal ecosystem productivity simulator (BEPS) model provides the possibility of NPP modeling in terrestrial ecosystem, but it has some limitations for application in arid and semi-arid regions. In this paper we improve the BEPS model, in terms of its water cycle by adding the processes of infiltration and surface runoff, to be applicable in arid and semi-arid regions. We model the NPP of forest, grass, and crop in Gansu Province as an experimental area in Northwest China in 2003 using the improved BEPS model, parameterized with moderate resolution remote sensing imageries and meteorological data. The modeled NPP using improved BEPS agrees better with the ground measurements in Qilian Mountain than that with original BEPS, with a higher R2 of 0.746 and lower root mean square error (RMSE) of 46.53 gC/m2 compared to R2 of 0.662 and RMSE of 60.19 gC/m2 from original BEPS. The modeled NPP of three vegetation types using improved BEPS show evident differences compared to that using original BEPS, with the highest difference ratio of 9.21% in forest and the lowest value of 4.29% in crop. The difference ratios between different vegetation types lie on the dependence on natural water sources. The modeled NPP in five geographic zones using improved BEPS are higher than those with original BEPS, with higher difference ratio in dry zones and lower value in wet zones.

  6. Rolling Process Modeling Report: Finite-Element Prediction of Roll Separating Force and Rolling Defects

    SciTech Connect (OSTI)

    Soulami, Ayoub; Lavender, Curt A.; Paxton, Dean M.; Burkes, Douglas

    2014-04-23

    Pacific Northwest National Laboratory (PNNL) has been investigating manufacturing processes for the uranium-10% molybdenum (U-10Mo) alloy plate-type fuel for the U.S. high-performance research reactors. This work supports the Convert Program of the U.S. Department of Energy’s National Nuclear Security Administration (DOE/NNSA) Global Threat Reduction Initiative. This report documents modeling results of PNNL’s efforts to perform finite-element simulations to predict roll separating forces and rolling defects. Simulations were performed using a finite-element model developed using the commercial code LS-Dyna. Simulations of the hot rolling of U-10Mo coupons encapsulated in low-carbon steel have been conducted following two different schedules. Model predictions of the roll-separation force and roll-pack thicknesses at different stages of the rolling process were compared with experimental measurements. This report discusses various attributes of the rolled coupons revealed by the model (e.g., dog-boning and thickness non-uniformity).

  7. Modeling the performance and cost of lithium-ion batteries for electric-drive vehicles.

    SciTech Connect (OSTI)

    Nelson, P. A. Gallagher, K. G. Bloom, I. Dees, D. W.

    2011-10-20

    This report details the Battery Performance and Cost model (BatPaC) developed at Argonne National Laboratory for lithium-ion battery packs used in automotive transportation. The model designs the battery for a specified power, energy, and type of vehicle battery. The cost of the designed battery is then calculated by accounting for every step in the lithium-ion battery manufacturing process. The assumed annual production level directly affects each process step. The total cost to the original equipment manufacturer calculated by the model includes the materials, manufacturing, and warranty costs for a battery produced in the year 2020 (in 2010 US$). At the time this report is written, this calculation is the only publically available model that performs a bottom-up lithium-ion battery design and cost calculation. Both the model and the report have been publically peer-reviewed by battery experts assembled by the U.S. Environmental Protection Agency. This report and accompanying model include changes made in response to the comments received during the peer-review. The purpose of the report is to document the equations and assumptions from which the model has been created. A user of the model will be able to recreate the calculations and perhaps more importantly, understand the driving forces for the results. Instructions for use and an illustration of model results are also presented. Almost every variable in the calculation may be changed by the user to represent a system different from the default values pre-entered into the program. The distinct advantage of using a bottom-up cost and design model is that the entire power-to-energy space may be traversed to examine the correlation between performance and cost. The BatPaC model accounts for the physical limitations of the electrochemical processes within the battery. Thus, unrealistic designs are penalized in energy density and cost, unlike cost models based on linear extrapolations. Additionally, the

  8. Generalized Environment for Modeling Systems

    Energy Science and Technology Software Center (OSTI)

    2012-02-07

    GEMS is an integrated environment that allows technical analysts, modelers, researchers, etc. to integrate and deploy models and/or decision tools with associated data to the internet for direct use by customers. GEMS does not require that the model developer know how to code or script and therefore delivers this capability to a large group of technical specialists. Customers gain the benefit of being able to execute their own scenarios directly without need for technical support.more » GEMS is a process that leverages commercial software products with specialized codes that add connectivity and unique functions to support the overall capability. Users integrate pre-existing models with a commercial product and store parameters and input trajectories in a companion commercial database. The model is then exposed into a commercial web environment and a graphical user interface (GUI) is applied by the model developer. Users execute the model through the web based GUI and GEMS manages supply of proper inputs, execution of models, routing of data to models and display of results back to users. GEMS works in layers, the following description is from the bottom up. Modelers create models in the modeling tool of their choice such as Excel, Matlab, or Fortran. They can also use models from a library of previously wrapped legacy codes (models). Modelers integrate the models (or a single model) by wrapping and connecting the models using the Phoenix Integration tool entitled ModelCenter. Using a ModelCenter/SAS plugin (DOE copyright CW-10-08) the modeler gets data from either an SAS or SQL database and sends results back to SAS or SQL. Once the model is working properly, the ModelCenter file is saved and stored in a folder location to which a SharePoint server tool created at INL is pointed. This enables the ModelCenter model to be run from SharePoint. The modeler then goes into Microsoft SharePoint and creates a graphical user interface (GUI) using the ModelCenter Web

  9. FATE Unified Modeling Method for Spent Nuclear Fuel and Sludge Processing, Shipping and Storage - 13405

    SciTech Connect (OSTI)

    Plys, Martin; Burelbach, James; Lee, Sung Jin; Apthorpe, Robert

    2013-07-01

    A unified modeling method applicable to the processing, shipping, and storage of spent nuclear fuel and sludge has been incrementally developed, validated, and applied over a period of about 15 years at the US DOE Hanford site. The software, FATE{sup TM}, provides a consistent framework for a wide dynamic range of common DOE and commercial fuel and waste applications. It has been used during the design phase, for safety and licensing calculations, and offers a graded approach to complex modeling problems encountered at DOE facilities and abroad (e.g., Sellafield). FATE has also been used for commercial power plant evaluations including reactor building fire modeling for fire PRA, evaluation of hydrogen release, transport, and flammability for post-Fukushima vulnerability assessment, and drying of commercial oxide fuel. FATE comprises an integrated set of models for fluid flow, aerosol and contamination release, transport, and deposition, thermal response including chemical reactions, and evaluation of fire and explosion hazards. It is one of few software tools that combine both source term and thermal-hydraulic capability. Practical examples are described below, with consideration of appropriate model complexity and validation. (authors)

  10. Geant4 Model Validation of Compton Suppressed System for Process monitoring of Spent Fuel

    SciTech Connect (OSTI)

    Bender, Sarah; Unlu, Kenan; Orton, Christopher R.; Schwantes, Jon M.

    2013-05-01

    Nuclear material accountancy is of continuous concern for the regulatory, safeguards, and verification communities. In particular, spent nuclear fuel reprocessing facilities pose one of the most difficult accountancy challenges: monitoring highly radioactive, fluid sample streams in near real-time. The Multi-Isotope Process monitor will allow for near-real-time indication of process alterations using passive gamma-ray detection coupled with multivariate analysis techniques to guard against potential material diversion or to enhance domestic process monitoring. The Compton continuum from the dominant 661.7 keV 137Cs fission product peak obscures lower energy lines which could be used for spectral and multivariate analysis. Compton suppression may be able to mitigate the challenges posed by the high continuum caused by scattering. A Monte Carlo simulation using the Geant4 toolkit is being developed to predict the expected suppressed spectrum from spent fuel samples to estimate the reduction in the Compton continuum. Despite the lack of timing information between decay events in the particle management of Geant4, encouraging results were recorded utilizing only the information within individual decays without accounting for accidental coincidences. The model has been validated with single and cascade decay emitters in two steps: as an unsuppressed system and with suppression activated. Results of the Geant4 model validation will be presented.

  11. A phenomenological finite element model of part building in the stereolithography process

    SciTech Connect (OSTI)

    Chambers, R.S.; Guess, T.R.; Hinnerichs, T.D.

    1995-03-01

    The finite element method has been used to develop the framework for a tool that can be used to model the structural deformation arising from the stereolithography build process. Such a tool when fully developed can facilitate numerical studies aimed at evaluating build parameters and build styles. Although the current software makes no attempt to capture all the physics of the process, provisions for three important build features have been made: (1) laser path history including scanning rate and depth of cure, (2) structural linkage, and (3) time varying material behavior. For demonstration purposes, a three dimensional finite element code was modified to include a phenomenological material model of solidification. The model was based on cure shrinkage and stress relaxation data collected from in-situ tests on individual strands drawn using 3D Systems` stereolithography apparatus (SLA-250). To depict the directed path of solidification within layers, a finite element birthing scheme was conceived to activate elements along the predetermined coordinate path of the laser. Structural linkage was enforced by joining element strands of layers when laser paths connect or overlap, respectively. A limited number of analyses have been performed to contrast simple build styles.

  12. Measurement and modeling of advanced coal conversion processes. 19th quarterly report, April 1, 1991--June 30, 1991

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G.; Smoot, L.D.; Brewster, B.S.

    1991-09-25

    The objectives of this study are to establish the mechanisms and rates of basic steps in coal conversion processes, to integrate and incorporate this information into comprehensive computer models for coal conversion processes, to evaluate these models and to apply them to gasification, mild gasification and combustion in heat engines. (VC)

  13. Measurement and modeling of advanced coal conversion processes. Twenty-first quarterly report, October 1, 1991--December 31, 1991

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G.; Smoot, L.D.; Brewster, B.S.

    1991-12-31

    The objective of this study are to establish the mechanisms and rates of basic steps in coal conversion processes, to integrate and incorporate this information into comprehensive computer models for coal conversion processes, to evaluate these models and to apply them to gasification, mild gasification and combustion in heat engines.

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

    SciTech Connect (OSTI)

    Bai, Jing; Dong, Wenming; Ball, William P.

    2006-10-12

    The objectives of the overall collaborative EMSP effort (with which this project is associated) were to characterize sorption and desorption processes of U(VI) on pristine and contaminated Hanford sediments over a range of sediment facies and materials properties and to relate such characterization both to fundamental molecular-scale understanding and field-scale models of geochemistry and mass transfer. The research was intended to provide new insights on the mechanisms of U(VI) retardation at Hanford, and to allow the development of approaches by which laboratory-developed geochemical models could be upscaled for defensible field-scale predictions of uranium transport in the environment. Within this broader context, objectives of the JHU-based project were to test hypotheses regarding the coupled roles of adsorption and impermeable-zone diffusion in controlling the fate and transport of U(VI) species under conditions of comparatively short-term exposure. In particular, this work tested the following hypotheses: (1) the primary adsorption processes in the Hanford sediment over the pH range of 7 to 10 are surface complexation reactions of aqueous U(VI) hydroxycarbonate and carbonate complexes with amphoteric edge sites on detrital phyllosilicates in the silt/clay size fraction; (2) macroscopic adsorption intensity (at given aqueous conditions) is a function of mineral composition and aquatic chemistry; and (3) equilibrium sorption and desorption to apply in short-term, laboratory-spiked pristine sediments; and (4) interparticle diffusion can be fully understood in terms of a model that couples molecular diffusion of uranium species in the porewater with equilibrium sorption under the relevant aqueous conditions. The primary focus of the work was on developing and applying both models and experiments to test the applicability of "local equilibrium" assumptions in the modeling interpretation of sorption retarded interparticle diffusion, as relevant to processes of U

  15. Processing system of jaws tomograms for pathology identification and surgical guide modeling

    SciTech Connect (OSTI)

    Putrik, M. B. Ivanov, V. Yu.; Lavrentyeva, Yu. E.

    2015-11-17

    The aim of the study is to create an image processing system, which allows dentists to find pathological resorption and to build surgical guide surface automatically. X-rays images of jaws from cone beam tomography or spiral computed tomography are the initial data for processing. One patient’s examination always includes up to 600 images (or tomograms), that’s why the development of processing system for fast automation search of pathologies is necessary. X-rays images can be useful not for only illness diagnostic but for treatment planning too. We have studied the case of dental implantation – for successful surgical manipulations surgical guides are used. We have created a processing system that automatically builds jaw and teeth boundaries on the x-ray image. After this step, obtained teeth boundaries used for surgical guide surface modeling and jaw boundaries limit the area for further pathologies search. Criterion for the presence of pathological resorption zones inside the limited area is based on statistical investigation. After described actions, it is possible to manufacture surgical guide using 3D printer and apply it in surgical operation.

  16. Physiochemical Evidence of Faulting Processes and Modeling of Fluid in Evolving Fault Systems in Southern California

    SciTech Connect (OSTI)

    Boles, James

    2013-05-24

    Our study targets recent (Plio-Pleistocene) faults and young (Tertiary) petroleum fields in southern California. Faults include the Refugio Fault in the Transverse Ranges, the Ellwood Fault in the Santa Barbara Channel, and most recently the Newport- Inglewood in the Los Angeles Basin. Subsurface core and tubing scale samples, outcrop samples, well logs, reservoir properties, pore pressures, fluid compositions, and published structural-seismic sections have been used to characterize the tectonic/diagenetic history of the faults. As part of the effort to understand the diagenetic processes within these fault zones, we have studied analogous processes of rapid carbonate precipitation (scaling) in petroleum reservoir tubing and manmade tunnels. From this, we have identified geochemical signatures in carbonate that characterize rapid CO2 degassing. These data provide constraints for finite element models that predict fluid pressures, multiphase flow patterns, rates and patterns of deformation, subsurface temperatures and heat flow, and geochemistry associated with large fault systems.

  17. Laser scanner data processing and 3D modeling using a free and open source software

    SciTech Connect (OSTI)

    Gabriele, Fatuzzo; Michele, Mangiameli Giuseppe, Mussumeci; Salvatore, Zito

    2015-03-10

    The laser scanning is a technology that allows in a short time to run the relief geometric objects with a high level of detail and completeness, based on the signal emitted by the laser and the corresponding return signal. When the incident laser radiation hits the object to detect, then the radiation is reflected. The purpose is to build a three-dimensional digital model that allows to reconstruct the reality of the object and to conduct studies regarding the design, restoration and/or conservation. When the laser scanner is equipped with a digital camera, the result of the measurement process is a set of points in XYZ coordinates showing a high density and accuracy with radiometric and RGB tones. In this case, the set of measured points is called “point cloud” and allows the reconstruction of the Digital Surface Model. Even the post-processing is usually performed by closed source software, which is characterized by Copyright restricting the free use, free and open source software can increase the performance by far. Indeed, this latter can be freely used providing the possibility to display and even custom the source code. The experience started at the Faculty of Engineering in Catania is aimed at finding a valuable free and open source tool, MeshLab (Italian Software for data processing), to be compared with a reference closed source software for data processing, i.e. RapidForm. In this work, we compare the results obtained with MeshLab and Rapidform through the planning of the survey and the acquisition of the point cloud of a morphologically complex statue.

  18. Heat transfer modelling of the saltstone pouring and curing process. Task Number: 93-016-0

    SciTech Connect (OSTI)

    Shadday, M.A. Jr.

    1993-11-01

    A byproduct of the in tank precipitation, ITP, process will be 25 million gallons of low-level salt solution. This salt solution will be mixed with cement and a flyash/slag mixture and solidified in surface vaults in the Z-area Saltstone Facility. The curing process of saltstone involves exothermic reactions, and there is a maximum temperature limit of 90{degree}C for the curing saltstone. If this temperature limit is exceeded, the physical properties of the saltstone can be degraded. A heat transfer model of the saltstone pouring and curing process has been developed that predicts transient temperature distributions in the curing saltstone. The purpose of this model is to predict peak temperatures as functions of the several independent variables in this process: pour temperature, the pour schedule, and seasonal variations in the ambient temperature. The peak temperature of the saltstone is very sensitive to the internal heat generation that accompanies the curing process. Most of the energy is released over a short period of several hours, and the balance is released slowly over a period of time that can be in excess of a month. This long term low level internal heat generation is difficult to measure in laboratory calorimetry tests, and it can significantly influence the peak temperature in the saltstone. Due to the low thermal conductivity of the saltstone, the central region of the poured saltstone will essentially heat up adiabatically. The time dependence of the internal heat generation rate was determined from an analysis of the 1991 pilot pour test. With a pour schedule of eight hours a day and five days a week in the summer, the model predicts that the saltstone will have a peak temperature of 98 C with a pour temperature of 45 C, and a peak temperature of 88 C with a pour temperature of 30 C. With a pour schedule of three days a week, the peak temperature will be 88{degree}C with a pour temperature of 45 C, and 80 C with a pour temperature of 30 C.

  19. Modeling Wettability Alteration using Chemical EOR Processes in Naturally Fractured Reservoirs

    SciTech Connect (OSTI)

    Mojdeh Delshad; Gary A. Pope; Kamy Sepehrnoori

    2007-09-30

    The objective of our search is to develop a mechanistic simulation tool by adapting UTCHEM to model the wettability alteration in both conventional and naturally fractured reservoirs. This will be a unique simulator that can model surfactant floods in naturally fractured reservoir with coupling of wettability effects on relative permeabilities, capillary pressure, and capillary desaturation curves. The capability of wettability alteration will help us and others to better understand and predict the oil recovery mechanisms as a function of wettability in naturally fractured reservoirs. The lack of a reliable simulator for wettability alteration means that either the concept that has already been proven to be effective in the laboratory scale may never be applied commercially to increase oil production or the process must be tested in the field by trial and error and at large expense in time and money. The objective of Task 1 is to perform a literature survey to compile published data on relative permeability, capillary pressure, dispersion, interfacial tension, and capillary desaturation curve as a function of wettability to aid in the development of petrophysical property models as a function of wettability. The new models and correlations will be tested against published data. The models will then be implemented in the compositional chemical flooding reservoir simulator, UTCHEM. The objective of Task 2 is to understand the mechanisms and develop a correlation for the degree of wettability alteration based on published data. The objective of Task 3 is to validate the models and implementation against published data and to perform 3-D field-scale simulations to evaluate the impact of uncertainties in the fracture and matrix properties on surfactant alkaline and hot water floods.

  20. Process Options Description for Vitrification Flowsheet Model of INEEL Sodium Bearing Waste

    SciTech Connect (OSTI)

    Nichols, T.T.; Taylor, D.D.; Lauerhass, L.; Barnes, C.M.

    2002-02-21

    The technical information required for the development of a basic steady-state process simulation of the vitrification treatment train of sodium bearing waste (SBW) at Idaho National Engineering and Environmental Laboratory (INEEL) is presented. The objective of the modeling effort is to provide the predictive capability required to optimize an entire treatment train and assess system-wide impacts of local changes at individual unit operations, with the aim of reducing the schedule and cost of future process/facility design efforts. All the information required a priori for engineers to construct and link unit operation modules in a commercial software simulator to represent the alternative treatment trains is presented. The information is of a mid- to high-level nature and consists of the following: (1) a description of twenty-four specific unit operations--their operating conditions and constraints, primary species and key outputs, and the initial modeling approaches that will be used in the first year of the simulation's development; (2) three potential configurations of the unit operations (trains) and their interdependencies via stream connections; and (3) representative stream compositional makeups.

  1. Improvement of Moist and Radiative Processes in Highly Parallel Atmospheric General Circulation Models: Validation and Development

    SciTech Connect (OSTI)

    Frank, William M.; Hack, James J.; Kiehl, Jeffrey T.

    1997-02-24

    Research on designing an integrated moist process parameterization package was carried. This work began with a study that coupled an ensemble of cloud models to a boundary layer model to examine the feasibility of such a methodology for linking boundary layer and cumulus parameterization schemes. The approach proved feasible, prompting research to design and evaluate a coupled parameterization package for GCMS. This research contributed to the development of an Integrated Cumulus Ensemble-Turbulence (ICET) parameterization package. This package incorporates a higher-order turbulence boundary layer that feeds information concerning updraft properties and the variances of temperature and water vapor to the cloud parameterizations. The cumulus ensemble model has been developed, and initial sensitivity tests have been performed in the single column model (SCM) version of CCM2. It is currently being coupled to a convective wake/gust front model. The major function of the convective wake/gust front model is to simulate the partitioning of the boundary layer into disturbed and undisturbed regions. A second function of this model is to predict the nonlinear enhancement of surface to air sensible heat and moisture fluxes that occur in convective regimes due to correlations between winds and anomalously cold, dry air from downdrafts in the gust front region. The third function of the convective wake/gust front model is to predict the amount of undisturbed boundary layer air lifted by the leading edge of the wake and the height to which this air is lifted. The development of the wake/gust front model has been completed, and it has done well in initial testing as a stand-alone component. The current task, to be completed by the end of the funding period, is to tie the wake model to a cumulus ensemble model and to install both components into the single column model version of CCM3 for evaluation. Another area of parametrization research has been focused on the representation

  2. Stochastic dynamics of small ensembles of non-processive molecular motors: The parallel cluster model

    SciTech Connect (OSTI)

    Erdmann, Thorsten; Albert, Philipp J.; Schwarz, Ulrich S.

    2013-11-07

    Non-processive molecular motors have to work together in ensembles in order to generate appreciable levels of force or movement. In skeletal muscle, for example, hundreds of myosin II molecules cooperate in thick filaments. In non-muscle cells, by contrast, small groups with few tens of non-muscle myosin II motors contribute to essential cellular processes such as transport, shape changes, or mechanosensing. Here we introduce a detailed and analytically tractable model for this important situation. Using a three-state crossbridge model for the myosin II motor cycle and exploiting the assumptions of fast power stroke kinetics and equal load sharing between motors in equivalent states, we reduce the stochastic reaction network to a one-step master equation for the binding and unbinding dynamics (parallel cluster model) and derive the rules for ensemble movement. We find that for constant external load, ensemble dynamics is strongly shaped by the catch bond character of myosin II, which leads to an increase of the fraction of bound motors under load and thus to firm attachment even for small ensembles. This adaptation to load results in a concave force-velocity relation described by a Hill relation. For external load provided by a linear spring, myosin II ensembles dynamically adjust themselves towards an isometric state with constant average position and load. The dynamics of the ensembles is now determined mainly by the distribution of motors over the different kinds of bound states. For increasing stiffness of the external spring, there is a sharp transition beyond which myosin II can no longer perform the power stroke. Slow unbinding from the pre-power-stroke state protects the ensembles against detachment.

  3. Modeling of ion-acoustic soliton excitation through decay process of a localized perturbation

    SciTech Connect (OSTI)

    Pajouh, H. Hakimi; Abbasi, H.

    2008-08-15

    The possibility of the nonlinear decay of a localized perturbation into the ion-acoustic solitons is studied. The present paper is a theoretical attempt to model the experimental soliton excitation [S. Yi et al., Phys. Plasmas 4, 2436 (1997)] in which solitons are excited by a grid modulating near the ion plasma frequency. It has been reported that a localized wave was created near the grid that would decay nonlinearly into the ion-acoustic soliton and a wave packet [T. E. Sheridan et al., Phys. Plasmas 5, 3165 (1998)]. For this purpose, an unbounded plasma composed of the cold positively charged ions and hot electrons is considered. Electron trapping is included in the model as the result of their nonlinear resonant interaction with the localized potential well. A Gaussian initial perturbation is used to model the localized perturbation. The numerical calculation through a modified Korteweg-de Vries equation simulates the decay of the initial Gaussian perturbation into several ion-acoustic solitons and a wave packet. It is shown that the electron trapping has an essential influence on the decay process.

  4. Modeling Ion-Exchange Processing With Spherical Resins For Cesium Removal

    SciTech Connect (OSTI)

    Hang, T.; Nash, C. A.; Aleman, S. E.

    2012-09-19

    The spherical Resorcinol-Formaldehyde and hypothetical spherical SuperLig(r) 644 ion-exchange resins are evaluated for cesium removal from radioactive waste solutions. Modeling results show that spherical SuperLig(r) 644 reduces column cycling by 50% for high-potassium solutions. Spherical Resorcinol Formaldehyde performs equally well for the lowest-potassium wastes. Less cycling reduces nitric acid usage during resin elution and sodium addition during resin regeneration, therefore, significantly decreasing life-cycle operational costs. A model assessment of the mechanism behind ''cesium bleed'' is also conducted. When a resin bed is eluted, a relatively small amount of cesium remains within resin particles. Cesium can bleed into otherwise decontaminated product in the next loading cycle. The bleed mechanism is shown to be fully isotherm-controlled vs. mass transfer controlled. Knowledge of residual post-elution cesium level and resin isotherm can be utilized to predict rate of cesium bleed in a mostly non-loaded column. Overall, this work demonstrates the versatility of the ion-exchange modeling to study the effects of resin characteristics on processing cycles, rates, and cold chemical consumption. This evaluation justifies further development of a spherical form of the SL644 resin.

  5. A process for evaluation and state approval of an emergency response atmospheric dispersion model for Rocky Flats, Colorado

    SciTech Connect (OSTI)

    Hodgin, C.R.

    1991-11-06

    This document contains copies of the vugraphs used by C. R. Hodgin for the November 6, 1991 presentation summarizing the process to be used for evaluation of the Emergency Response Dispersion Model. (MHB)

  6. Simulation of the Two Stages Stretch-Blow Molding Process: Infrared Heating and Blowing Modeling

    SciTech Connect (OSTI)

    Bordival, M.; Schmidt, F. M.; Le Maoult, Y.; Velay, V. [CROMeP - Ecole des Mines d'Albi Carmaux - Campus Jarlard - 81013 Albi cedex 09 (France)

    2007-05-17

    In the Stretch-Blow Molding (SBM) process, the temperature distribution of the reheated perform affects drastically the blowing kinematic, the bottle thickness distribution, as well as the orientation induced by stretching. Consequently, mechanical and optical properties of the final bottle are closely related to heating conditions. In order to predict the 3D temperature distribution of a rotating preform, numerical software using control-volume method has been developed. Since PET behaves like a semi-transparent medium, the radiative flux absorption was computed using Beer Lambert law. In a second step, 2D axi-symmetric simulations of the SBM have been developed using the finite element package ABAQUS registered . Temperature profiles through the preform wall thickness and along its length were computed and applied as initial condition. Air pressure inside the preform was not considered as an input variable, but was automatically computed using a thermodynamic model. The heat transfer coefficient applied between the mold and the polymer was also measured. Finally, the G'sell law was used for modeling PET behavior. For both heating and blowing stage simulations, a good agreement has been observed with experimental measurements. This work is part of the European project ''APT{sub P}ACK'' (Advanced knowledge of Polymer deformation for Tomorrow's PACKaging)

  7. Nonlinear process model based control of a propylene sidestream draw column

    SciTech Connect (OSTI)

    Riggs, J.B. )

    1990-11-01

    While sidestream draw columns offer the incentives of reduced capital and operating expenses, they also pose more challenging control problems than ordinary distillation columns. This paper describes the application of nonlinear process model based control (PMBC) for composition control of all product streams for a simulation of a distillation column with a liquid sidestream draw. A tray-to-tray simulator of an industrial propylene/propane column that considers 5-min composition analyzer dead time was used to test the nonlinear PMBC controller for setpoint changes, a feed flow rate change, and feed composition changes. The nonlinear PMBC controller used an approximate model based upon the Smoker equation directly to make control decisions. The nonlinear PMBC controller exhibits excellent control performance for all test cases with a maximum relative deviation of the impurity from setpoint of about 10% for the two product streams. The nonlinear PMBC controller provides significantly improved control performance over a conventional single loop control scheme that is currently in industrial use.

  8. Report of Separate Effects Testing for Modeling of Metallic Fuel Casting Process

    SciTech Connect (OSTI)

    Crapps, Justin M.; Galloway, Jack D.; Decroix, David S.; Korzekwa, David A.; Aikin, Robert M. Jr.; Unal, Cetin; Fielding, R.; Kennedy, R

    2012-06-29

    In order to give guidance regarding the best investment of time and effort in experimental determination of parameters defining the casting process, a Flow-3D model of the casting process was used to investigate the most influential parameters regarding void fraction of the solidified rods and solidification speed for fluid flow parameters, liquid heat transfer parameters, and solid heat transfer parameters. Table 1 summarizes the most significant variables for each of the situations studied. A primary, secondary, and tertiary effect is provided for fluid flow parameters (impacts void fraction) and liquid heat transfer parameters (impacts solidification). In Table 1, the wetting angle represents the angle between the liquid and mold surface as pictured in Figure 1. The viscosity is the dynamic viscosity of the liquid and the surface tension is the property of the surface of a liquid that allows it to resist an external force. When only considering solid heat transfer properties, the variations from case to case were very small. Details on this conclusion are provided in the section considering solid heat transfer properties. The primary recommendation of the study is to measure the fluid flow parameters, specifically the wetting angle, surface tension, and dynamic viscosity, in order of importance, as well as the heat transfer parameters latent heat and specific heat of the liquid alloy. The wetting angle and surface tension can be measured simultaneously using the sessile drop method. It is unclear whether there is a temperature dependency in these properties. Thus measurements for all three parameters are requested at 1340, 1420, and 1500 degrees Celsius, which correspond to the minimum, middle, and maximum temperatures of the liquid alloy during the process. In addition, the heat transfer coefficient between the mold and liquid metal, the latent heat of transformation, and the specific heat of the liquid metal all have strong influences on solidification. These

  9. Los Alamos Waste Management Cost Estimation Model; Final report: Documentation of waste management process, development of Cost Estimation Model, and model reference manual

    SciTech Connect (OSTI)

    Matysiak, L.M.; Burns, M.L.

    1994-03-01

    This final report completes the Los Alamos Waste Management Cost Estimation Project, and includes the documentation of the waste management processes at Los Alamos National Laboratory (LANL) for hazardous, mixed, low-level radioactive solid and transuranic waste, development of the cost estimation model and a user reference manual. The ultimate goal of this effort was to develop an estimate of the life cycle costs for the aforementioned waste types. The Cost Estimation Model is a tool that can be used to calculate the costs of waste management at LANL for the aforementioned waste types, under several different scenarios. Each waste category at LANL is managed in a separate fashion, according to Department of Energy requirements and state and federal regulations. The cost of the waste management process for each waste category has not previously been well documented. In particular, the costs associated with the handling, treatment and storage of the waste have not been well understood. It is anticipated that greater knowledge of these costs will encourage waste generators at the Laboratory to apply waste minimization techniques to current operations. Expected benefits of waste minimization are a reduction in waste volume, decrease in liability and lower waste management costs.

  10. Palm: Easing the Burden of Analytical Performance Modeling

    SciTech Connect (OSTI)

    Tallent, Nathan R.; Hoisie, Adolfy

    2014-06-01

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

  11. Statistical circuit simulation with measurement-based active device models: Implications for process control and IC manufacturability

    SciTech Connect (OSTI)

    Root, D.E.; McGinty, D.; Hughes, B.

    1995-12-31

    This paper presents a new approach to statistical active circuit design which unifies device parametric-based process control and non-parametric circuit simulation. Predictions of circuit sensitivity to process variation and yield-loss of circuits fabricated in two different GaAs IC processes are described. The simulations make use of measurement-based active device models which are not formulated in terms of conventional parametric statistical variables. The technique is implemented in commercially available simulation software (HP MDS).

  12. Modeling of hydrologic conditions and solute movement in processed oil shale waste embankments under simulated climatic conditions

    SciTech Connect (OSTI)

    Reeves, T.L.; Turner, J.P.; Hasfurther, V.R.; Skinner, Q.D.

    1992-06-01

    The scope of this program is to study interacting hydrologic, geotechnical, and chemical factors affecting the behavior and disposal of combusted processed oil shale. The research combines bench-scale testing with large scale research sufficient to describe commercial scale embankment behavior. The large scale approach was accomplished by establishing five lysimeters, each 7.3 {times} 3.0 {times} 3.0 m deep, filled with processed oil shale that has been retorted and combusted by the Lurgi-Ruhrgas (Lurgi) process. Approximately 400 tons of Lurgi processed oil shale waste was provided by RBOSC to carry out this study. Research objectives were designed to evaluate hydrologic, geotechnical, and chemical properties and conditions which would affect the design and performance of large-scale embankments. The objectives of this research are: assess the unsaturated movement and redistribution of water and the development of potential saturated zones and drainage in disposed processed oil shale under natural and simulated climatic conditions; assess the unsaturated movement of solubles and major chemical constituents in disposed processed oil shale under natural and simulated climatic conditions; assess the physical and constitutive properties of the processed oil shale and determine potential changes in these properties caused by disposal and weathering by natural and simulated climatic conditions; assess the use of previously developed computer model(s) to describe the infiltration, unsaturated movement, redistribution, and drainage of water in disposed processed oil shale; evaluate the stability of field scale processed oil shale solid waste embankments using computer models.

  13. Modeling of hydrologic conditions and solute movement in processed oil shale waste embankments under simulated climatic conditions

    SciTech Connect (OSTI)

    Reeves, T.L.; Turner, J.P.; Hasfurther, V.R.; Skinner, Q.D.

    1992-06-01

    The scope of this program is to study interacting hydrologic, geotechnical, and chemical factors affecting the behavior and disposal of combusted processed oil shale. The research combines bench-scale testing with large scale research sufficient to describe commercial scale embankment behavior. The large scale approach was accomplished by establishing five lysimeters, each 7.3 [times] 3.0 [times] 3.0 m deep, filled with processed oil shale that has been retorted and combusted by the Lurgi-Ruhrgas (Lurgi) process. Approximately 400 tons of Lurgi processed oil shale waste was provided by RBOSC to carry out this study. Research objectives were designed to evaluate hydrologic, geotechnical, and chemical properties and conditions which would affect the design and performance of large-scale embankments. The objectives of this research are: assess the unsaturated movement and redistribution of water and the development of potential saturated zones and drainage in disposed processed oil shale under natural and simulated climatic conditions; assess the unsaturated movement of solubles and major chemical constituents in disposed processed oil shale under natural and simulated climatic conditions; assess the physical and constitutive properties of the processed oil shale and determine potential changes in these properties caused by disposal and weathering by natural and simulated climatic conditions; assess the use of previously developed computer model(s) to describe the infiltration, unsaturated movement, redistribution, and drainage of water in disposed processed oil shale; evaluate the stability of field scale processed oil shale solid waste embankments using computer models.

  14. Enhanced Geothermal Systems Research and Development: Models of Subsurface Chemical Processes Affecting Fluid Flow

    SciTech Connect (OSTI)

    Moller, Nancy; Weare J. H.

    2008-05-29

    Successful exploitation of the vast amount of heat stored beneath the earth’s surface in hydrothermal and fluid-limited, low permeability geothermal resources would greatly expand the Nation’s domestic energy inventory and thereby promote a more secure energy supply, a stronger economy and a cleaner environment. However, a major factor limiting the expanded development of current hydrothermal resources as well as the production of enhanced geothermal systems (EGS) is insufficient knowledge about the chemical processes controlling subsurface fluid flow. With funding from past grants from the DOE geothermal program and other agencies, we successfully developed advanced equation of state (EOS) and simulation technologies that accurately describe the chemistry of geothermal reservoirs and energy production processes via their free energies for wide XTP ranges. Using the specific interaction equations of Pitzer, we showed that our TEQUIL chemical models can correctly simulate behavior (e.g., mineral scaling and saturation ratios, gas break out, brine mixing effects, down hole temperatures and fluid chemical composition, spent brine incompatibilities) within the compositional range (Na-K-Ca-Cl-SO4-CO3-H2O-SiO2-CO2(g)) and temperature range (T < 350°C) associated with many current geothermal energy production sites that produce brines with temperatures below the critical point of water. The goal of research carried out under DOE grant DE-FG36-04GO14300 (10/1/2004-12/31/2007) was to expand the compositional range of our Pitzer-based TEQUIL fluid/rock interaction models to include the important aluminum and silica interactions (T < 350°C). Aluminum is the third most abundant element in the earth’s crust; and, as a constituent of aluminosilicate minerals, it is found in two thirds of the minerals in the earth’s crust. The ability to accurately characterize effects of temperature, fluid mixing and interactions between major rock-forming minerals and hydrothermal and

  15. Measurement and modeling of advanced coal conversion processes, Volume I, Part 2. Final report, September 1986--September 1993

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G.

    1995-09-01

    This report describes work pertaining to the development of models for coal gasification and combustion processes. This volume, volume 1, part 2, contains research progress in the areas of large particle oxidation at high temperatures, large particle, thick-bed submodels, sulfur oxide/nitrogen oxides submodels, and comprehensive model development and evaluation.

  16. Fast Track Reservoir Modeling of Shale Formations in the Appalachian Basin. Application to Lower Huron Shale in Eastern Kentucky

    SciTech Connect (OSTI)

    Grujic, Ognjen; Mohaghegh, Shahab; Bromhal, Grant

    2010-07-01

    In this paper a fast track reservoir modeling and analysis of the Lower Huron Shale in Eastern Kentucky is presented. Unlike conventional reservoir simulation and modeling which is a bottom up approach (geo-cellular model to history matching) this new approach starts by attempting to build a reservoir realization from well production history (Top to Bottom), augmented by core, well-log, well-test and seismic data in order to increase accuracy. This approach requires creation of a large spatial-temporal database that is efficiently handled with state of the art Artificial Intelligence and Data Mining techniques (AI & DM), and therefore it represents an elegant integration of reservoir engineering techniques with Artificial Intelligence and Data Mining. Advantages of this new technique are a) ease of development, b) limited data requirement (as compared to reservoir simulation), and c) speed of analysis. All of the 77 wells used in this study are completed in the Lower Huron Shale and are a part of the Big Sandy Gas field in Eastern Kentucky. Most of the wells have production profiles for more than twenty years. Porosity and thickness data was acquired from the available well logs, while permeability, natural fracture network properties, and fracture aperture data was acquired through a single well history matching process that uses the FRACGEN/NFFLOW simulator package. This technology, known as Top-Down Intelligent Reservoir Modeling, starts with performing conventional reservoir engineering analysis on individual wells such as decline curve analysis and volumetric reserves estimation. Statistical techniques along with information generated from the reservoir engineering analysis contribute to an extensive spatio-temporal database of reservoir behavior. The database is used to develop a cohesive model of the field using fuzzy pattern recognition or similar techniques. The reservoir model is calibrated (history matched) with production history from the most recently

  17. An Integrated Approach Linking Process to Structural Modeling With Microstructural Characterization for Injections-Molded Long-Fiber Thermoplastics

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Bapanapalli, Satish K.; Smith, Mark T.; Kunc, Vlastimil; Frame, Barbara; Norris, Robert E.; Phelps, Jay; Tucker III, Charles L.; Jin, Xiaoshi; Wang, Jin

    2008-09-01

    The objective of our work is to enable the optimum design of lightweight automotive structural components using injection-molded long fiber thermoplastics (LFTs). To this end, an integrated approach that links process modeling to structural analysis with experimental microstructural characterization and validation is developed. First, process models for LFTs are developed and implemented into processing codes (e.g. ORIENT, Moldflow) to predict the microstructure of the as-formed composite (i.e. fiber length and orientation distributions). In parallel, characterization and testing methods are developed to obtain necessary microstructural data to validate process modeling predictions. Second, the predicted LFT composite microstructure is imported into a structural finite element analysis by ABAQUS to determine the response of the as-formed composite to given boundary conditions. At this stage, constitutive models accounting for the composite microstructure are developed to predict various types of behaviors (i.e. thermoelastic, viscoelastic, elastic-plastic, damage, fatigue, and impact) of LFTs. Experimental methods are also developed to determine material parameters and to validate constitutive models. Such a process-linked-structural modeling approach allows an LFT composite structure to be designed with confidence through numerical simulations. Some recent results of our collaborative research will be illustrated to show the usefulness and applications of this integrated approach.

  18. Off-Highway Gasoline Consuption Estimation Models Used in the Federal Highway Administration Attribution Process: 2008 Updates

    SciTech Connect (OSTI)

    Hwang, Ho-Ling; Davis, Stacy Cagle

    2009-12-01

    This report is designed to document the analysis process and estimation models currently used by the Federal Highway Administration (FHWA) to estimate the off-highway gasoline consumption and public sector fuel consumption. An overview of the entire FHWA attribution process is provided along with specifics related to the latest update (2008) on the Off-Highway Gasoline Use Model and the Public Use of Gasoline Model. The Off-Highway Gasoline Use Model is made up of five individual modules, one for each of the off-highway categories: agricultural, industrial and commercial, construction, aviation, and marine. This 2008 update of the off-highway models was the second major update (the first model update was conducted during 2002-2003) after they were originally developed in mid-1990. The agricultural model methodology, specifically, underwent a significant revision because of changes in data availability since 2003. Some revision to the model was necessary due to removal of certain data elements used in the original estimation method. The revised agricultural model also made use of some newly available information, published by the data source agency in recent years. The other model methodologies were not drastically changed, though many data elements were updated to improve the accuracy of these models. Note that components in the Public Use of Gasoline Model were not updated in 2008. A major challenge in updating estimation methods applied by the public-use model is that they would have to rely on significant new data collection efforts. In addition, due to resource limitation, several components of the models (both off-highway and public-us models) that utilized regression modeling approaches were not recalibrated under the 2008 study. An investigation of the Environmental Protection Agency's NONROAD2005 model was also carried out under the 2008 model update. Results generated from the NONROAD2005 model were analyzed, examined, and compared, to the extent that is

  19. Signal processing Model/Method for Recovering Acoustic Reflectivity of Spot Weld

    Energy Science and Technology Software Center (OSTI)

    2005-09-08

    Until recently, U.S. auto manufacturers have inspected the veracity of welds in the auto bodies they build by using destructive tear-down, which typically results in more than $1 M of scrappage per plant per year. Much of this expense could possibly be avoided with a nondestructive technique (and 100% instead of 1% inspection could be achieved). Recent advances in ultrasound probes promise to provide a sufficiently accurate non-destructive evaluation technique, but the necessary signal processingmore » has not yet been developed. This disclosure describes a signal processing model and method useful for diagnosing the veracity of spot welds between two sheets of the same thickness from ultrasound signals Standard systems theory describes a signal as a convolution of a transducer function, h(t), and an impulse train (beta(t), tau(t)) [1] (see Eq. (1) attached). With a Gaussian wavelet as a transducer function, this model describes the signal from an ultrasound probe quite well, and the literature provides many methods for "deconvolution," for recovery of the impulse train from the signal [see e.g., 2-3]. What is novel about the technique disclosed is the model that describes the impulse train as a function of reflectivity, the share of energy incident on the interface that is reflected, and that allows the recovery of its estimated value. The reflectivity estimate provides an ideal indicator of weld veracity, compressing each signal into a single value between 0 and 1, which can then be displayed as a 2d greyscale or colormap of the weld. The model describing the system is attached as Eqs. (2). These equations account for the energy in the probe-side and opposite sheets. In each period, this energy is a sum of that reflected from the same sheet plus that transmitted from the opposite (dampened by material attenuation at rate a). This model is consistent with physical first principles (in particular the First and Second Laws of Thermodynamics) and has been verified

  20. Process-model Simulations of Cloud Albedo Enhancement by Aerosols in the Arctic

    SciTech Connect (OSTI)

    Kravitz, Benjamin S.; Wang, Hailong; Rasch, Philip J.; Morrison, H.; Solomon, Amy

    2014-11-17

    A cloud-resolving model is used to simulate the effectiveness of Arctic marine cloud brightening via injection of cloud condensation nuclei (CCN). An updated cloud microphysical scheme is employed, with prognostic CCN and cloud particle numbers in both liquid and mixed-phase marine low clouds. Injection of CCN into the marine boundary layer can delay the collapse of the boundary layer and increase low-cloud albedo. Because nearly all of the albedo effects are in the liquid phase due to the removal of ice water by snowfall when ice processes are involved, albedo increases are stronger for pure liquid clouds than mixed-phase clouds. Liquid precipitation can be suppressed by CCN injection, whereas ice precipitation (snow) is affected less; thus the effectiveness of brightening mixed-phase clouds is lower than for liquid-only clouds. CCN injection into a clean regime results in a greater albedo increase than injection into a polluted regime, consistent with current knowledge about aerosol-cloud interactions. Unlike previous studies investigating warm clouds, dynamical changes in circulation due to precipitation changes are small.

  1. WAITING TIME DISTRIBUTION OF SOLAR ENERGETIC PARTICLE EVENTS MODELED WITH A NON-STATIONARY POISSON PROCESS

    SciTech Connect (OSTI)

    Li, C.; Su, W.; Fang, C.; Zhong, S. J.; Wang, L.

    2014-09-10

    We present a study of the waiting time distributions (WTDs) of solar energetic particle (SEP) events observed with the spacecraft WIND and GOES. The WTDs of both solar electron events (SEEs) and solar proton events (SPEs) display a power-law tail of ∼Δt {sup –γ}. The SEEs display a broken power-law WTD. The power-law index is γ{sub 1} = 0.99 for the short waiting times (<70 hr) and γ{sub 2} = 1.92 for large waiting times (>100 hr). The break of the WTD of SEEs is probably due to the modulation of the corotating interaction regions. The power-law index, γ ∼ 1.82, is derived for the WTD of the SPEs which is consistent with the WTD of type II radio bursts, indicating a close relationship between the shock wave and the production of energetic protons. The WTDs of SEP events can be modeled with a non-stationary Poisson process, which was proposed to understand the waiting time statistics of solar flares. We generalize the method and find that, if the SEP event rate λ = 1/Δt varies as the time distribution of event rate f(λ) = Aλ{sup –α}exp (– βλ), the time-dependent Poisson distribution can produce a power-law tail WTD of ∼Δt {sup α} {sup –3}, where 0 ≤ α < 2.

  2. Process Design of Wastewater Treatment for the NREL Cellulosic Ethanol Model

    SciTech Connect (OSTI)

    Steinwinder, T.; Gill, E.; Gerhardt, M.

    2011-09-01

    This report describes a preliminary process design for treating the wastewater from NREL's cellulosic ethanol production process to quality levels required for recycle. In this report Brown and Caldwell report on three main tasks: 1) characterization of the effluent from NREL's ammonia-conditioned hydrolyzate fermentation process; 2) development of the wastewater treatment process design; and 3) development of a capital and operational cost estimate for the treatment concept option. This wastewater treatment design was incorporated into NREL's cellulosic ethanol process design update published in May 2011 (NREL/TP-5100-47764).

  3. Modeling basin- and plume-scale processes of CO2 storage for full-scale deployment

    SciTech Connect (OSTI)

    Zhou, Q.; Birkholzer, J.T.; Mehnert, E.; Lin, Y.-F.; Zhang, K.

    2009-08-15

    Integrated modeling of basin- and plume-scale processes induced by full-scale deployment of CO{sub 2} storage was applied to the Mt. Simon Aquifer in the Illinois Basin. A three-dimensional mesh was generated with local refinement around 20 injection sites, with approximately 30 km spacing. A total annual injection rate of 100 Mt CO{sub 2} over 50 years was used. The CO{sub 2}-brine flow at the plume scale and the single-phase flow at the basin scale were simulated. Simulation results show the overall shape of a CO{sub 2} plume consisting of a typical gravity-override subplume in the bottom injection zone of high injectivity and a pyramid-shaped subplume in the overlying multilayered Mt. Simon, indicating the important role of a secondary seal with relatively low-permeability and high-entry capillary pressure. The secondary-seal effect is manifested by retarded upward CO{sub 2} migration as a result of multiple secondary seals, coupled with lateral preferential CO{sub 2} viscous fingering through high-permeability layers. The plume width varies from 9.0 to 13.5 km at 200 years, indicating the slow CO{sub 2} migration and no plume interference between storage sites. On the basin scale, pressure perturbations propagate quickly away from injection centers, interfere after less than 1 year, and eventually reach basin margins. The simulated pressure buildup of 35 bar in the injection area is not expected to affect caprock geomechanical integrity. Moderate pressure buildup is observed in Mt. Simon in northern Illinois. However, its impact on groundwater resources is less than the hydraulic drawdown induced by long-term extensive pumping from overlying freshwater aquifers.

  4. Modeling Cu Migration in CdTe Solar Cells Under Device-Processing and Long-Term Stability Conditions: Preprint

    SciTech Connect (OSTI)

    Teeter, G.; Asher, S.

    2008-05-01

    An impurity migration model for systems with material interfaces is applied to Cu migration in CdTe solar cells. In the model, diffusion fluxes are calculated from the Cu chemical potential gradient. Inputs to the model include Cu diffusivities, solubilities, and segregation enthalpies in CdTe, CdS and contact materials. The model yields transient and equilibrium Cu distributions in CdTe devices during device processing and under field-deployed conditions. Preliminary results for Cu migration in CdTe photovoltaic devices using available diffusivity and solubility data from the literature show that Cu segregates in the CdS, a phenomenon that is commonly observed in devices after back-contact processing and/or stress conditions.

  5. Nuclear test ban treaty verification: Improving test ban monitoring with empirical and model-based signal processing

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

    Harris, David B.; Gibbons, Steven J.; Rodgers, Arthur J.; Pasyanls, Michael E.

    2012-05-01

    In this approach, small scale-length medium perturbations not modeled in the tomographic inversion might be described as random fields, characterized by particular distribution functions (e.g., normal with specified spatial covariance). Conceivably, random field parameters (scatterer density or scale length) might themselves be the targets of tomographic inversions of the scattered wave field. As a result, such augmented models may provide processing gain through the use of probabilistic signal sub spaces rather than deterministic waveforms.

  6. Separate effects identification via casting process modeling for experimental measurement of UPuZr alloys

    SciTech Connect (OSTI)

    J. Crapps; D. S. DeCroix; J. D. Galloway; D. A. Korzekwa; R. Aikin; R. Fielding; R. Kennedy; C. Unal

    2013-11-01

    Computational simulations of gravity casting processes for metallic UPuZr nuclear fuel rods have been performed using a design-of-experiments technique to determine the fluid flow, liquid heat transfer, and solid heat transfer parameters which most strongly influence the process solidification speed and fuel rod porosity. The results are used to make recommendations for the best investment of experimental time and effort to measure process parameters.

  7. Modeling and simulation of CVD processes for manufacturing ceramic composites. Final report, 30 September 1994-25 June 1995

    SciTech Connect (OSTI)

    Adjerid, S.; Flaherty, J.E.; Hudson, J.B.; Shephard, M.S.; Webster, B.E.

    1995-06-29

    A chemical vapor deposition (CVD) process used to coat crystal sapphire fibers with B-Al2O3 has been mathematically modelled and numerically simulated using adaptive finite element software. This software system is applicable for solving transient and steady partial differential equations and is capable of automatic mesh generation, mesh-order variation, and/or mesh refinement.

  8. Vehicle Technologies Office Merit Review 2014: Coupled Hierarchical Models for Thermal, Mechanical, Electrical and Electrochemical Processes

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation given by [company name] at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about coupled hierarchical models...

  9. Modeling the Fuel Spray and Combustion Process of the Ignition Quality Tester with KIVA-3V

    SciTech Connect (OSTI)

    Bogin, G. E. Jr.; DeFilippo, A.; Chen, J. Y.; Chin, G.; Luecke, J.; Ratcliff, M. A.; Zigler, B. T.; Dean, A. M.

    2010-05-01

    Discusses the use of KIVA-3V to develop a model that reproduces ignition behavior inside the Ignition Quality Tester, which measures the ignition delay of low-volatility fuels.

  10. Final Report: A Model Management System for Numerical Simulations of Subsurface Processes

    SciTech Connect (OSTI)

    Zachmann, David

    2013-10-07

    The DOE and several other Federal agencies have committed significant resources to support the development of a large number of mathematical models for studying subsurface science problems such as groundwater flow, fate of contaminants and carbon sequestration, to mention only a few. This project provides new tools to help decision makers and stakeholders in subsurface science related problems to select an appropriate set of simulation models for a given field application.

  11. An Integrated Approach to Coal Gasifier Testing, Modeling, and Process Optimization

    SciTech Connect (OSTI)

    Sundaram, S. K.; Johnson, Kenneth I.; Matyas, Josef; Williford, Ralph E.; Pilli, Siva Prasad; Korolev, Vladimir N.

    2009-10-01

    Gasification is an important method of converting coal into clean burning fuels and high-value industrial chemicals. However, gasifier reliability can be severely limited by rapid degradation of the refractory lining in hot-wall gasifiers. The Pacific Northwest National Laboratory (PNNL) is performing multidisciplinary research to provide the experimental data and the engineering models needed to control gasifier operation for extended refractory life. Our experimental program includes prediction of slag viscosity using empirical viscosity models encompassing US coals, characterization of selected slag-refractory interaction including transport of slag/refractory components at the slag-refractory interface, and measurement of slag penetration into refractories as a function of time and temperature. The experimental data is used in slag flow, slag penetration, and refractory damage models to predict the operating temperature limits for increased refractory life. A simplified entrained flow gasifier model is also being developed to simulate one-dimensional axial flow with average axial velocity, coal devolatilization, and combustion kinetics. Combining the slag flow, refractory degradation, and gasifier models will provide a powerful tool to predict the coal and oxidant feed rates and control the gasifier operation to balance coal conversion efficiency with increased refractory life. A research scale gasifier has also been constructed at PNNL to provide syngas for coal conversion and carbon sequestration research, and also valuable datasets on operating conditions for validating the modeling results.

  12. Enhancing Cloud Radiative Processes and Radiation Efficiency in the Advanced Research Weather Research and Forecasting (WRF) Model

    SciTech Connect (OSTI)

    Iacono, Michael J.

    2015-03-09

    The objective of this research has been to evaluate and implement enhancements to the computational performance of the RRTMG radiative transfer option in the Advanced Research version of the Weather Research and Forecasting (WRF) model. Efficiency is as essential as accuracy for effective numerical weather prediction, and radiative transfer is a relatively time-consuming component of dynamical models, taking up to 30-50 percent of the total model simulation time. To address this concern, this research has implemented and tested a version of RRTMG that utilizes graphics processing unit (GPU) technology (hereinafter RRTMGPU) to greatly improve its computational performance; thereby permitting either more frequent simulation of radiative effects or other model enhancements. During the early stages of this project the development of RRTMGPU was completed at AER under separate NASA funding to accelerate the code for use in the Goddard Space Flight Center (GSFC) Goddard Earth Observing System GEOS-5 global model. It should be noted that this final report describes results related to the funded portion of the originally proposed work concerning the acceleration of RRTMG with GPUs in WRF. As a k-distribution model, RRTMG is especially well suited to this modification due to its relatively large internal pseudo-spectral (g-point) dimension that, when combined with the horizontal grid vector in the dynamical model, can take great advantage of the GPU capability. Thorough testing under several model configurations has been performed to ensure that RRTMGPU improves WRF model run time while having no significant impact on calculated radiative fluxes and heating rates or on dynamical model fields relative to the RRTMG radiation. The RRTMGPU codes have been provided to NCAR for possible application to the next public release of the WRF forecast model.

  13. Modeling the Process of Mining Silicon Through a Single Displacement/Redox Reaction

    K-12 Energy Lesson Plans and Activities Web site (EERE)

    As the popularity of photovoltaic (PV) cells and integrated circuits (IC) increases, the need for silicon also increases. Silicon is one of the most used materials in these two industries. It is an inexpensive and abundant semiconductor. However, the process of producing pure silicon adds cost, and it is generally unknown to the public. One of the first steps in producing silicon is a process called carbon-thermic reduction. Silicon dioxide (SiO2) that is found in beach sand and quartz is melted down in a caldron at a temperature of 1450 degrees Celsius.

  14. Optical modeling and electrical properties of cadmium oxide nanofilms: Developing a meta–heuristic calculation process model

    SciTech Connect (OSTI)

    Abdolahzadeh Ziabari, Ali; Refahi Sheikhani, A. H.; Nezafat, Reza Vatani; Haghighidoust, Kasra Monsef

    2015-04-07

    Cadmium oxide thin films were deposited onto glass substrates by sol–gel dip-coating method and annealed in air. The normal incidence transmittance of the films was measured by a spectrophotometer. D.C electrical parameters such as carrier concentration and mobility were analyzed by Hall Effect measurements. A combination of Forouhi–Bloomer and standard Drude model was used to simulate the optical constants and thicknesses of the films from transmittance data. The transmittance spectra of the films in the visible domain of wavelengths were successfully fitted by using the result of a hybrid particle swarm optimization method and genetic algorithm. The simulated transmittance is in good accordance with the measured spectrum in the whole measurement wavelength range. The electrical parameters obtained from the optical simulation are well consistent with those measured electrically by Hall Effect measurements.

  15. 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

  16. Development of process parameters for 22 nm PMOS using 2-D analytical modeling

    SciTech Connect (OSTI)

    Maheran, A. H. Afifah; Menon, P. S.; Shaari, S.; Ahmad, I.; Faizah, Z. A. Noor

    2015-04-24

    The complementary metal-oxide-semiconductor field effect transistor (CMOSFET) has become major challenge to scaling and integration. Innovation in transistor structures and integration of novel materials are necessary to sustain this performance trend. CMOS variability in the scaling technology becoming very important concern due to limitation of process control; over statistically variability related to the fundamental discreteness and materials. Minimizing the transistor variation through technology optimization and ensuring robust product functionality and performance is the major issue.In this article, the continuation study on process parameters variations is extended and delivered thoroughly in order to achieve a minimum leakage current (I{sub LEAK}) on PMOS planar transistor at 22?nm gate length. Several device parameters are varies significantly using Taguchi method to predict the optimum combination of process parameters fabrication. A combination of high permittivity material (high-k) and metal gate are utilized accordingly as gate structure where the materials include titanium dioxide (TiO{sub 2}) and tungsten silicide (WSi{sub x}). Then the L9 of the Taguchi Orthogonal array is used to analyze the device simulation where the results of signal-to-noise ratio (SNR) of Smaller-the-Better (STB) scheme are studied through the percentage influences of the process parameters. This is to achieve a minimum I{sub LEAK} where the maximum predicted I{sub LEAK} value by International Technology Roadmap for Semiconductors (ITRS) 2011 is said to should not above 100 nA/m. Final results shows that the compensation implantation dose acts as the dominant factor with 68.49% contribution in lowering the devices leakage current. The absolute process parameters combination results in I{sub LEAK} mean value of 3.96821 nA/m where is far lower than the predicted value.

  17. Collisional particle-in-cell modeling for energy transport accompanied by atomic processes in dense plasmas

    SciTech Connect (OSTI)

    Mishra, R.; Beg, F. N.; Leblanc, P.; Sentoku, Y.; Wei, M. S.

    2013-07-15

    Fully relativistic collisional Particle-in-Cell (PIC) code, PICLS, has been developed to study extreme energy density conditions produced in intense laser-solid interaction. Recent extensions to PICLS, such as the implementation of dynamic ionization, binary collisions in a partially ionized plasma, and radiative losses, enhance the efficacy of simulating intense laser plasma interaction and subsequent energy transport in resistive media. Different ionization models are introduced and benchmarked against each other to check the suitability of the model. The atomic physics models are critical to determine the energy deposition and transport in dense plasmas, especially when they consist of high Z (atomic number) materials. Finally we demonstrate the electron transport simulations to show the importance of target material on fast electron dynamics.

  18. Anisotropic constitutive model and FE simulation of the sintering process of slip cast traditional porcelain

    SciTech Connect (OSTI)

    Sarbandi, B.; Besson, J.; Boussuge, M.; Ryckelynck, D. [Centre des Materiaux / Mines ParisTech / CNRS UMR 7633 / BP 87, 91003 Evry (France)

    2010-06-15

    Slip cast ceramic components undergo both sintering shrinkage and creep deformation caused by gravity during the firing cycle. In addition sintering may be anisotropic due to the development of preferential directions during slip casting. Both phenomena induce complex deformations of parts which make the design of casting molds difficult. To help solving this problem, anisotropic constitutive equations are proposed to represent the behavior of the ceramic compacts during sintering. The model parameters are identified using tests allowing to characterize both sintering and creep. The model was implemented in a finite element software and used to simulate the deformation of a traditional ceramic object during sintering.

  19. Towards the Prediction of Decadal to Centennial Climate Processes in the Coupled Earth System Model

    SciTech Connect (OSTI)

    Liu, Zhengyu; Kutzbach, J.; Jacob, R.; Prentice, C.

    2011-12-05

    In this proposal, we have made major advances in the understanding of decadal and long term climate variability. (a) We performed a systematic study of multidecadal climate variability in FOAM-LPJ and CCSM-T31, and are starting exploring decadal variability in the IPCC AR4 models. (b) We develop several novel methods for the assessment of climate feedbacks in the observation. (c) We also developed a new initialization scheme DAI (Dynamical Analogue Initialization) for ensemble decadal prediction. (d) We also studied climate-vegetation feedback in the observation and models. (e) Finally, we started a pilot program using Ensemble Kalman Filter in CGCM for decadal climate prediction.

  20. Evaluation of Tropical Cirrus Cloud Properties and Dynamical Processes Derived from ECMWF Model Output and Ground Based Mea...

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

    Tropical Cirrus Cloud Properties and Dynamical Processes Derived from ECMWF Model Output and Ground-Based Measurements Over Nauru Island J. M. Comstock and J. H. Mather Pacific Northwest National Laboratory Richland, Washington C. Jakob Bureau of Meteorology Research Centre Melbourne, Australia Introduction Identifying the mechanisms responsible for the formation of cirrus clouds is important in understanding the role of cirrus in the tropical atmosphere. Thin cirrus clouds near the tropical

  1. Simulating the Impacts of Disturbances on Forest Carbon Cycling in North America: Processes, Data, Models, and Challenges

    SciTech Connect (OSTI)

    Liu, Shuguang; Bond-Lamberty, Benjamin; Hicke, J.; Vargas, Rodrigo; Zhao, Shuqing; Chen, Jing Ming; Edburg, Steve; Hu, Yueming; Liu, Jinxun; McGuire, A. David; Xiao, Jingfeng; Keane, Robert; Yuan, Wenping; Tang, Jianwu; Luo, Yiqi; Potter, Christopher; Oeding, Jennifer

    2011-11-08

    Disturbances disrupt the forest structures and alter forest resources, substrate availability, or the physical environment. Understanding disturbances and their impacts is critical for a better quantification of North American carbon dynamics. We reviewed the status and major challenges in simulating the impacts of disturbances on forest carbon cycling in North America from the perspectives of process understanding, disturbance characterization, and modeling, and found some major issues. First, we do not have adequate continentally-consistent disturbance databases to support the NACP missions. Community effort, in collaborating with the modeling community, should be designated to systematically define international standards for disturbance databases with explicit inclusion of uncertainty measurements, adequate spatial and temporal resolutions, and explicit and quantifiable linkages with model simulations. Second, there is a need to develop effective and comprehensive process-based procedures or algorithms that can be used to quantify the immediate and long-term impacts of disturbances on forest succession, soils, microclimate, and cycles of carbon, water, and nutrients. These algorithms should be evaluated not only on the carbon cycle but also on the simulations of vegetation succession, alterations of soil and microclimate, and water and nutrients dynamics because adequate simulations of carbon dynamics rely on the correct quantification of the changes of soil and vegetation conditions. Third, the scaling challenges have rarely been addressed at the continental scale. We do not understand which processes and properties at a given temporal or spatial scales are critical while others can be simplified when we try to balance the North American carbon budget. Previous and current model simulations at the continental scale did not incorporate a full suite of disturbances information (because they do not exist as described above), and therefore provided little insight

  2. An integrated approach to coal gasifier testing, modeling, and process optimization

    SciTech Connect (OSTI)

    S.K. Sundaram; K.I. Johnson; J. Matyas; R.E. Williford; S.P. Pilli; V.N. Korolev

    2009-09-15

    Gasification is an important method of converting coal into clean-burning fuels and high-value industrial chemicals. However, gasifier reliability can be severely limited by rapid degradation of the refractory lining in hot-wall gasifiers. This paper describes an integrated approach to provide the experimental data and engineering models needed to better understand how to control gasifier operation for extended refractory life. The experimental program includes slag viscosity testing and measurement of slag penetration into refractories as a function of time and temperature. The experimental data is used in slag flow, slag penetration, and refractory damage models to predict the limits on operating temperature for increased refractory life. A simplified entrained flow gasifier model is also described to simulate one-dimensional axial flow with average axial velocity, coal devolatilization, and combustion kinetics. The goal of this experimental and model program is to predict coal and oxidant feed rates and to control the gasifier operation to balance coal conversion efficiency with increased refractory life. 26 refs., 7 figs., 3 tabs.

  3. Modeling of selected ceramic processing parameters employed in the fabrication of 238PuO2 fuel pellets

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

    Brockman, R. A.; Kramer, D. P.; Barklay, C. D.; Cairns-Gallimore, D.; Brown, J. L.; Huling, J. C.; Van Pelt, C. E.

    2011-10-01

    Recent deep space missions utilize the thermal output of the radioisotope plutonium-238 as the fuel in the thermal to electrical power system. Since the application of plutonium in its elemental state has several disadvantages, the fuel employed in these deep space power systems is typically in the oxide form such as plutonium-238 dioxide (238PuO2). As an oxide, the processing of the plutonium dioxide into fuel pellets is performed via ''classical'' ceramic processing unit operations such as sieving of the powder, pressing, sintering, etc. Modeling of these unit operations can be beneficial in the understanding and control of processing parameters withmore » the goal of further enhancing the desired characteristics of the 238PuO2 fuel pellets. A finite element model has been used to help identify the time-temperature-stress profile within a pellet during a furnace operation taking into account that 238PuO2 itself has a significant thermal output. The results of the modeling efforts will be discussed.« less

  4. Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser ablation of polymeric materials

    SciTech Connect (OSTI)

    Prasad, Manish; Conforti, Patrick F.; Garrison, Barbara J.

    2007-08-28

    The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chemical reactions are expected to play a dominant role or interact strongly with other physical processes.

  5. Numerical models analysis of energy conversion process in air-breathing laser propulsion

    SciTech Connect (OSTI)

    Hong Yanji; Song Junling; Cui Cunyan; Li Qian

    2011-11-10

    Energy source was considered as a key essential in this paper to describe energy conversion process in air-breathing laser propulsion. Some secondary factors were ignored when three independent modules, ray transmission module, energy source term module and fluid dynamic module, were established by simultaneous laser radiation transportation equation and fluid mechanics equation. The incidence laser beam was simulated based on ray tracing method. The calculated results were in good agreement with those of theoretical analysis and experiments.

  6. Biomass Torrefaction Process Review and Moving Bed Torrefaction System Model Development

    SciTech Connect (OSTI)

    Jaya Shakar Tumuluru; Shahab Sokhansanj; Christopher T. Wright

    2010-08-01

    Torrefaction is currently developing as an important preprocessing step to improve the quality of biomass in terms of physical properties, and proximate and ultimate composition. Torrefaction is a slow heating of biomass in an inert or reduced environment to a maximum temperature of 300°C. Torrefaction can also be defined as a group of products resulting from the partially controlled and isothermal pyrolysis of biomass occurring in a temperature range of 200–230ºC and 270–280ºC. Thus, the process can also be called a mild pyrolysis as it occurs at the lower temperature range of the pyrolysis process. At the end of the torrefaction process, a solid uniform product with lower moisture content and higher energy content than raw biomass is produced. Most of the smoke-producing compounds and other volatiles are removed during torrefaction, producing a final product that will have a lower mass but a higher heating value. An important aspect of research is to establish a degree of torrefaction where gains in heating value offset the loss of mass. There is a lack of literature on torrefaction reactor designs and a design sheet for estimating the dimensions of the torrefier based on capacity. This study includes a) conducting a detailed review on the torrefaction of biomass in terms of understanding the process, product properties, off-gas compositions, and methods used, and b) to design a moving bed torrefier, taking into account the basic fundamental heat and mass transfer calculations. Specific objectives include calculating the dimensions like diameter and height of the moving packed bed for different capacities, designing the heat loads and gas flow rates, and developing an interactive excel sheet where the user can define design specifications. In this report, 25–1000 kg/hr are used in equations for the design of the torrefier, examples of calculations, and specifications for the torrefier.

  7. Biomass Torrefaction Process Review and Moving Bed Torrefaction System Model Development

    SciTech Connect (OSTI)

    Jaya Shakar Tumuluru; Shahab Sokhansanj; Christopher T. Wright; Richard D. Boardman

    2010-08-01

    Torrefaction is currently developing as an important preprocessing step to improve the quality of biomass in terms of physical properties, and proximate and ultimate composition. Torrefaction is a slow heating of biomass in an inert or reduced environment to a maximum temperature of 300 C. Torrefaction can also be defined as a group of products resulting from the partially controlled and isothermal pyrolysis of biomass occurring in a temperature range of 200-230 C and 270-280 C. Thus, the process can also be called a mild pyrolysis as it occurs at the lower temperature range of the pyrolysis process. At the end of the torrefaction process, a solid uniform product with lower moisture content and higher energy content than raw biomass is produced. Most of the smoke-producing compounds and other volatiles are removed during torrefaction, producing a final product that will have a lower mass but a higher heating value. An important aspect of research is to establish a degree of torrefaction where gains in heating value offset the loss of mass. There is a lack of literature on torrefaction reactor designs and a design sheet for estimating the dimensions of the torrefier based on capacity. This study includes (a) conducting a detailed review on the torrefaction of biomass in terms of understanding the process, product properties, off-gas compositions, and methods used, and (b) to design a moving bed torrefier, taking into account the basic fundamental heat and mass transfer calculations. Specific objectives include calculating the dimensions like diameter and height of the moving packed bed for different capacities, designing the heat loads and gas flow rates, and developing an interactive excel sheet where the user can define design specifications. In this report, 25-1000 kg/hr are used in equations for the design of the torrefier, examples of calculations, and specifications for the torrefier.

  8. Manufacturing process modeling for composite materials and structures, Sandia blade reliability collaborative

    SciTech Connect (OSTI)

    Guest, Daniel A.; Cairns, Douglas S.

    2014-02-01

    The increased use and interest in wind energy over the last few years has necessitated an increase in the manufacturing of wind turbine blades. This increase in manufacturing has in many ways out stepped the current understanding of not only the materials used but also the manufacturing methods used to construct composite laminates. The goal of this study is to develop a list of process parameters which influence the quality of composite laminates manufactured using vacuum assisted resin transfer molding and to evaluate how they influence laminate quality. Known to be primary factors for the manufacturing process are resin flow rate and vacuum pressure. An incorrect balance of these parameters will often cause porosity or voids in laminates that ultimately degrade the strength of the composite. Fiber waviness has also been seen as a major contributor to failures in wind turbine blades and is often the effect of mishandling during the lay-up process. Based on laboratory tests conducted, a relationship between these parameters and laminate quality has been established which will be a valuable tool in developing best practices and standard procedures for the manufacture of wind turbine blade composites.

  9. A Total Cost of Ownership Model for Low Temperature PEM Fuel Cells in Combined Heat and Power and Backup Power Applications

    SciTech Connect (OSTI)

    University of California, Berkeley; Wei, Max; Lipman, Timothy; Mayyas, Ahmad; Chien, Joshua; Chan, Shuk Han; Gosselin, David; Breunig, Hanna; Stadler, Michael; McKone, Thomas; Beattie, Paul; Chong, Patricia; Colella, Whitney; James, Brian

    2014-06-23

    A total cost of ownership model is described for low temperature proton exchange membrane stationary fuel cell systems for combined heat and power (CHP) applications from 1-250kW and backup power applications from 1-50kW. System designs and functional specifications for these two applications were developed across the range of system power levels. Bottom-up cost estimates were made for balance of plant costs, and detailed direct cost estimates for key fuel cell stack components were derived using design-for-manufacturing-and-assembly techniques. The development of high throughput, automated processes achieving high yield are projected to reduce the cost for fuel cell stacks to the $300/kW level at an annual production volume of 100 MW. Several promising combinations of building types and geographical location in the U.S. were identified for installation of fuel cell CHP systems based on the LBNL modelling tool DER CAM. Life-cycle modelling and externality assessment were done for hotels and hospitals. Reduced electricity demand charges, heating credits and carbon credits can reduce the effective cost of electricity ($/kWhe) by 26-44percent in locations such as Minneapolis, where high carbon intensity electricity from the grid is displaces by a fuel cell system operating on reformate fuel. This project extends the scope of existing cost studies to include externalities and ancillary financial benefits and thus provides a more comprehensive picture of fuel cell system benefits, consistent with a policy and incentive environment that increasingly values these ancillary benefits. The project provides a critical, new modelling capacity and should aid a broad range of policy makers in assessing the integrated costs and benefits of fuel cell systems versus other distributed generation technologies.

  10. Measurement and modeling of advanced coal conversion processes. Twenty-second quarterly report, January 2, 1992--March 31, 1992

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G.; Smoot, L.D.; Brewster, B.S.

    1992-12-01

    The objectives of this proposed study are to establish the mechanisms and rates of basic steps in coal conversion processes, to integrate and incorporate this information into comprehensive computer models for coal conversion processes, to evaluate these models and to apply them to gasification, mild gasification and combustion in heat engines. This report describes progress during twenty second quarter of the program. Specifically, the paper discusses progress in three task areas: (1) Submodel development and evaluation: coal to char chemistry submodel; fundamental high-pressure reaction rate data; secondary reaction of pyrolysis product and burnout submodels; ash physics and chemistry submodel; large particle submodels; large char particle oxidation at high pressures; and SO{sub x}-NO{sub x} submodel development and evaluation; (2) Comprehensive model development and evaluation: integration of advanced submodels into entrained-flow code, with evaluation and documentation; comprehensive fixed-bed modeling review, development evaluation and implementation; and generalized fuels feedstock submodel; and (3) Application of integrated codes: application of generalized pulverized coal comprehensive code and application of fixed-bed code.

  11. Model studies in cytochrome P-450 mediated toxicity of halogenated compounds: radical processes involving iron porphyrins

    SciTech Connect (OSTI)

    Brault, D.

    1985-12-01

    Haloalkane toxicity originates from attack on biological targets by reactive intermediates derived from haloalkane metabolism by a hemoprotein, cytochrome P-450. Carbon-centered radicals and their peroxylderivatives are most likely involved. The reactions of iron porphyrin - a model for cytochrome P-450 - with various carbon-centered and peroxyl radicals generated by pulse radiolysis are examined. Competition between iron porphyrin and unsaturated fatty acids for attack by peroxyl radicals is pointed out. These kinetic data are used to derive a model for toxicity of haloalkanes with particular attention to carbon tetrachloride and halothane. The importance of local oxygen concentration and structural arrangement of fatty acids around cytochrome P-450 is emphasized. 56 references.

  12. Injection-Molded Long-Fiber Thermoplastic Composites: From Process Modeling to Prediction of Mechanical Properties

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Kunc, Vlastimil; Jin, Xiaoshi; Tucker III, Charles L.; Costa, Franco

    2013-12-18

    This article illustrates the predictive capabilities for long-fiber thermoplastic (LFT) composites that first simulate the injection molding of LFT structures by Autodesk Simulation Moldflow Insight (ASMI) to accurately predict fiber orientation and length distributions in these structures. After validating fiber orientation and length predictions against the experimental data, the predicted results are used by ASMI to compute distributions of elastic properties in the molded structures. In addition, local stress-strain responses and damage accumulation under tensile loading are predicted by an elastic-plastic damage model of EMTA-NLA, a nonlinear analysis tool implemented in ABAQUS via user-subroutines using an incremental Eshelby-Mori-Tanaka approach. Predicted stress-strain responses up to failure and damage accumulations are compared to the experimental results to validate the model.

  13. Full-Scale Numerical Modeling of Turbulent Processes in the Earth's Ionosphere

    SciTech Connect (OSTI)

    Eliasson, B.; Stenflo, L.; Shukla, P. K.

    2008-10-15

    We present a full-scale simulation study of ionospheric turbulence by means of a generalized Zakharov model based on the separation of variables into high-frequency and slow time scales. The model includes realistic length scales of the ionospheric profile and of the electromagnetic and electrostatic fields, and uses ionospheric plasma parameters relevant for high-latitude radio facilities such as Eiscat and HAARP. A nested grid numerical method has been developed to resolve the different length-scales, while avoiding severe restrictions on the time step. The simulation demonstrates the parametric decay of the ordinary mode into Langmuir and ion-acoustic waves, followed by a Langmuir wave collapse and short-scale caviton formation, as observed in ionospheric heating experiments.

  14. MODELING AN ION EXCHANGE PROCESS FOR CESIUM REMOVAL FROM ALKALINE RADIOACTIVE WASTE SOLUTIONS

    SciTech Connect (OSTI)

    Smith, F; Luther Hamm, L; Sebastian Aleman, S; Johnston Michael, J

    2008-08-26

    The performance of spherical Resorcinol-Formaldehyde ion-exchange resin for the removal of cesium from alkaline radioactive waste solutions has been investigated through computer modeling. Cesium adsorption isotherms were obtained by fitting experimental data using a thermodynamic framework. Results show that ion-exchange is an efficient method for cesium removal from highly alkaline radioactive waste solutions. On average, two 1300 liter columns operating in series are able to treat 690,000 liters of waste with an initial cesium concentration of 0.09 mM in 11 days achieving a decontamination factor of over 50,000. The study also tested the sensitivity of ion-exchange column performance to variations in flow rate, temperature and column dimensions. Modeling results can be used to optimize design of the ion exchange system.

  15. Measurement and modeling of advanced coal conversion processes. Annual report, October 1990--September 1991

    SciTech Connect (OSTI)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G.; Smoot, L.D.; Brewster, B.S.

    1991-12-31

    The overall objective of this program is the development of predictive capability for the design, scale up, simulation, control and feedstock evaluation in advanced coal conversion devices. This program will merge significant advances made in measuring and quantitatively describing the mechanisms in coal conversion behavior. Comprehensive computer codes for mechanistic modeling of entrained-bed gasification. Additional capabilities in predicting pollutant formation will be implemented and the technology will be expanded to fixed-bed reactors.

  16. 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

  17. 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

  18. What is the importance of climate model bias when projecting the impacts of climate change on land surface processes?

    SciTech Connect (OSTI)

    Liu, M. L.; Rajagopalan, K.; Chung, S. H.; Jiang, X.; Harrison, J. H.; Nergui, T.; Guenther, Alex B.; Miller, C.; Reyes, J.; Tague, C. L.; Choate, J. S.; Salathe, E.; Stockle, Claudio O.; Adam, J. C.

    2014-05-16

    , significant differences rise from projected SWE, crop yield from dry lands, and HJ Andrews’s ET between BC and NBC data. Even though BC post-processing has no significant impacts on most of the studied variables when taking PNW as a whole, their effects have large spatial variations and some local areas are substantially influenced. In addition, there are months during which BC and NBC post-processing produces significant differences in projected changes, such as summer runoff. Factor-controlled simulations indicate that BC post-processing of precipitation and temperature both substantially contribute to these differences at region scales. We conclude that there are trade-offs between using BC climate data for offline CCI studies vs. direct modeled climate data. These trade-offs should be considered when designing integrated modeling frameworks for specific applications; e.g., BC may be more important when considering impacts on reservoir operations in mountainous watersheds than when investigating impacts on biogenic emissions and air quality (where VOCs are a primary indicator).

  19. Defect Engineering, Cell Processing, and Modeling for High-Performance, Low-Cost Crystalline Silicon Photovoltaics

    SciTech Connect (OSTI)

    Buonassisi, Tonio

    2013-02-26

    The objective of this project is to close the efficiency gap between industrial multicrystalline silicon (mc-Si) and monocrystalline silicon solar cells, while preserving the economic advantage of low-cost, high-volume substrates inherent to mc-Si. Over the course of this project, we made significant progress toward this goal, as evidenced by the evolution in solar-cell efficiencies. While most of the benefits of university projects are diffuse in nature, several unique contributions can be traced to this project, including the development of novel characterization methods, defect-simulation tools, and novel solar-cell processing approaches mitigate the effects of iron impurities ("Impurities to Efficiency" simulator) and dislocations. In collaboration with our industrial partners, this project contributed to the development of cell processing recipes, specialty materials, and equipment that increased cell efficiencies overall (not just multicrystalline silicon). Additionally, several students and postdocs who were either partially or fully engaged in this project (as evidenced by the publication record) are currently in the PV industry, with others to follow.

  20. Processing and modeling issues for thin-film solar cell devices. Final report

    SciTech Connect (OSTI)

    Birkmire, R.W.; Phillips, J.E.

    1997-11-01

    During the third phase of the subcontract, IEC researchers have continued to provide the thin film PV community with greater depth of understanding and insight into a wide variety of issues including: the deposition and characterization of CuIn{sub 1-x}Ga{sub x}Se{sub 2}, a-Si, CdTe, CdS, and TCO thin films; the relationships between film and device properties; and the processing and analysis of thin film PV devices. This has been achieved through the systematic investigation of all aspects of film and device production and through the analysis and quantification of the reaction chemistries involved in thin film deposition. This methodology has led to controlled fabrications of 15% efficient CuIn{sub 1-x}Ga{sub x}Se{sub 2} solar cells over a wide range of Ga compositions, improved process control of the fabrication of 10% efficient a-Si solar cells, and reliable and generally applicable procedures for both contacting and doping films. Additional accomplishments are listed below.

  1. Plasma nitriding monitoring reactor: A model reactor for studying plasma nitriding processes using an active screen

    SciTech Connect (OSTI)

    Hamann, S. Röpcke, J.; Börner, K.; Burlacov, I.; Spies, H.-J.; Strämke, M.; Strämke, S.

    2015-12-15

    A laboratory scale plasma nitriding monitoring reactor (PLANIMOR) has been designed to study the basics of active screen plasma nitriding (ASPN) processes. PLANIMOR consists of a tube reactor vessel, made of borosilicate glass, enabling optical emission spectroscopy (OES) and infrared absorption spectroscopy. The linear setup of the electrode system of the reactor has the advantages to apply the diagnostic approaches on each part of the plasma process, separately. Furthermore, possible changes of the electrical field and of the heat generation, as they could appear in down-scaled cylindrical ASPN reactors, are avoided. PLANIMOR has been used for the nitriding of steel samples, achieving similar results as in an industrial scale ASPN reactor. A compact spectrometer using an external cavity quantum cascade laser combined with an optical multi-pass cell has been applied for the detection of molecular reaction products. This allowed the determination of the concentrations of four stable molecular species (CH{sub 4}, C{sub 2}H{sub 2}, HCN, and NH{sub 3}). With the help of OES, the rotational temperature of the screen plasma could be determined.

  2. Numerical Modeling of Geomechanical Processes Related to CO{sub 2} Injection within Generic Reservoirs

    SciTech Connect (OSTI)

    Eckert, Andreas

    2013-05-31

    In this project generic anticline structures have been used for numerical modeling analyses to study the influence of geometrical parameters, fluid flow boundary conditions, in situ stress regime and inter-bedding friction coefficient on geomechanical risks such as fracture reactivation and fracture generation. The resulting stress states for these structures are also used to determine safe drilling directions and a methodology for wellbore trajection optimization is developed that is applicable for non-Andersonian stress states. The results of the fluid flow simulation show that the type of fluid flow boundary condition is of utmost importance and has significant impact on all injection related parameters. It is recommended that further research is conducted to establish a method to quantify the fluid flow boundary conditions for injection applications. The results of the geomechanical simulation show that in situ stress regime is a crucial, if not the most important, factor determining geomechanical risks. For extension and strike slip stress regimes anticline structures should be favored over horizontally layered basin as they feature higher ΔP{sub c} magnitudes. If sedimentary basins are tectonically relaxed and their state of stress is characterized by the uni-axial strain model the basin is in exact frictional equilibrium and fluids should not be injected. The results also show that low inter bedding friction coefficients effectively decouple layers resulting in lower ΔP{sub c} magnitudes, especially for the compressional stress regime.

  3. 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.

  4. Preliminary Feasibility Assessment of Integrating CCHP with NW Food Processing Plant #1: Modeling Documentation

    SciTech Connect (OSTI)

    Hoffman, Michael G.; Srivastava, Viraj; Wagner, Anne W.; Makhmalbaf, Atefe; Thornton, John

    2014-01-01

    The Pacific Northwest National Laboratory (PNNL) has launched a project funded by the Bonneville Power Association (BPA) to identify strategies for increasing industrial energy efficiency and reducing energy costs of Northwest Food Processors Association (NWFPA) plants through deployment of novel combinations and designs of variable-output combined heat and power (CHP) distributed generation (DG), combined cooling, heating and electric power (CCHP) DG and energy storage systems. Detailed evaluations and recommendations of CHP and CCHP DG systems will be performed for several Northwest (NW) food processing sites. The objective is to reduce the overall energy use intensity of NW food processors by 25% by 2020 and by 50% by 2030, as well as reducing emissions and understanding potential congestion reduction impacts on the transmission system in the Pacific Northwest.

  5. A new smoothed particle hydrodynamics non-Newtonian model for friction stir welding: Process modeling and simulation of microstructure evolution in a magnesium alloy

    SciTech Connect (OSTI)

    Pan, Wenxiao; Li, Dongsheng; Tartakovsky, Alexandre M.; Ahzi, Said; Khraisheh, Marwan; Khaleel, Mohammad A.

    2013-09-06

    We present a new smoothed particle hydrodynamics (SPH) model for friction stir welding (FSW). FSW has found broad commercial application in the marine, aerospace, rail and automotive industries. Development of the FSW process for each new application, however, has remained largely empirical. Few established numerical modeling techniques have been developed that can explain and predict important features of the process physics involved in FSW. This is particularly true in the areas of material ?ow, mixing mechanisms, and void formation. In this paper we present a novel modeling approach to simulate FSW that may have signi?cant advantages over current ?nite element or ?nite di?erence based methods. Unlike traditional grid-based methods, Lagrangian particle methods such as SPH can simulate the dynamics of interfaces, large material deformations, and the materials strain and temperature history without employing complex tracking schemes. Three-dimensional simulations of FSW on AZ31 Mg alloy are presented. Numerical results are in a close quantitative agreement with experimental observations.

  6. A dislocation-based, strain–gradient–plasticity strengthening model for deformation processed metal–metal composites

    SciTech Connect (OSTI)

    Tian, Liang; Russell, Alan; Anderson, Iver

    2014-01-03

    Deformation processed metal–metal composites (DMMCs) are high-strength, high-electrical conductivity composites developed by severe plastic deformation of two ductile metal phases. The extraordinarily high strength of DMMCs is underestimated using the rule of mixture (or volumetric weighted average) of conventionally work-hardened metals. A dislocation-density-based, strain–gradient–plasticity model is proposed to relate the strain-gradient effect with the geometrically necessary dislocations emanating from the interface to better predict the strength of DMMCs. The model prediction was compared with our experimental findings of Cu–Nb, Cu–Ta, and Al–Ti DMMC systems to verify the applicability of the new model. The results show that this model predicts the strength of DMMCs better than the rule-of-mixture model. The strain-gradient effect, responsible for the exceptionally high strength of heavily cold worked DMMCs, is dominant at large deformation strain since its characteristic microstructure length is comparable with the intrinsic material length.

  7. Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales

    SciTech Connect (OSTI)

    Clement, T Prabhakar; Barnett, Mark O; Zheng, Chunmiao; Jones, Norman L

    2010-05-05

    DE-FG02-06ER64213: Development of Modeling Methods and Tools for Predicting Coupled Reactive Transport Processes in Porous Media at Multiple Scales Investigators: T. Prabhakar Clement (PD/PI) and Mark O. Barnett (Auburn), Chunmiao Zheng (Univ. of Alabama), and Norman L. Jones (BYU). The objective of this project was to develop scalable modeling approaches for predicting the reactive transport of metal contaminants. We studied two contaminants, a radioactive cation [U(VI)] and a metal(loid) oxyanion system [As(III/V)], and investigated their interactions with two types of subsurface materials, iron and manganese oxyhydroxides. We also developed modeling methods for describing the experimental results. Overall, the project supported 25 researchers at three universities. Produced 15 journal articles, 3 book chapters, 6 PhD dissertations and 6 MS theses. Three key journal articles are: 1) Jeppu et al., A scalable surface complexation modeling framework for predicting arsenate adsorption on goethite-coated sands, Environ. Eng. Sci., 27(2): 147-158, 2010. 2) Loganathan et al., Scaling of adsorption reactions: U(VI) experiments and modeling, Applied Geochemistry, 24 (11), 2051-2060, 2009. 3) Phillippi, et al., Theoretical solid/solution ratio effects on adsorption and transport: uranium (VI) and carbonate, Soil Sci. Soci. of America, 71:329-335, 2007

  8. A dislocation-based, strain–gradient–plasticity strengthening model for deformation processed metal–metal composites

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

    Tian, Liang; Russell, Alan; Anderson, Iver

    2014-01-03

    Deformation processed metal–metal composites (DMMCs) are high-strength, high-electrical conductivity composites developed by severe plastic deformation of two ductile metal phases. The extraordinarily high strength of DMMCs is underestimated using the rule of mixture (or volumetric weighted average) of conventionally work-hardened metals. A dislocation-density-based, strain–gradient–plasticity model is proposed to relate the strain-gradient effect with the geometrically necessary dislocations emanating from the interface to better predict the strength of DMMCs. The model prediction was compared with our experimental findings of Cu–Nb, Cu–Ta, and Al–Ti DMMC systems to verify the applicability of the new model. The results show that this model predicts themore » strength of DMMCs better than the rule-of-mixture model. The strain-gradient effect, responsible for the exceptionally high strength of heavily cold worked DMMCs, is dominant at large deformation strain since its characteristic microstructure length is comparable with the intrinsic material length.« less

  9. Process gg{yields}h{sub 0}{yields}{gamma}{gamma} in the Lee-Wick standard model

    SciTech Connect (OSTI)

    Krauss, F.; Underwood, T. E. J.; Zwicky, R.

    2008-01-01

    The process gg{yields}h{sub 0}{yields}{gamma}{gamma} is studied in the Lee-Wick extension of the standard model (LWSM) proposed by Grinstein, O'Connell, and Wise. In this model, negative norm partners for each SM field are introduced with the aim to cancel quadratic divergences in the Higgs mass. All sectors of the model relevant to gg{yields}h{sub 0}{yields}{gamma}{gamma} are diagonalized and results are commented on from the perspective of both the Lee-Wick and higher-derivative formalisms. Deviations from the SM rate for gg{yields}h{sub 0} are found to be of the order of 15%-5% for Lee-Wick masses in the range 500-1000 GeV. Effects on the rate for h{sub 0}{yields}{gamma}{gamma} are smaller, of the order of 5%-1% for Lee-Wick masses in the same range. These comparatively small changes may well provide a means of distinguishing the LWSM from other models such as universal extra dimensions where same-spin partners to standard model fields also appear. Corrections to determinations of Cabibbo-Kobayashi-Maskawa (CKM) elements |V{sub t(b,s,d)}| are also considered and are shown to be positive, allowing the possibility of measuring a CKM element larger than unity, a characteristic signature of the ghostlike nature of the Lee-Wick fields.

  10. An Expert Elicitation Process in Support of Groundwater Model Evaluation for Frenchman Flat, Nevada National Security Site

    SciTech Connect (OSTI)

    Chapman Jenny,Pohlmann Karl

    2011-02-01

    The U.S. Department of Energy is implementing corrective actions at facilities where nuclear-related operations were conducted in Nevada. Among the most significant sites being addressed are the locations of underground nuclear tests on the Nevada National Security Site (NNSS). The process for implementing corrective actions for the Underground Test Area (UGTA) locations is defined in Appendix VI of a Federal Facility Agreement and Consent Order (1996, as amended). In broad terms, Appendix VI describes a Corrective Action Investigation followed by a Corrective Action Decision, and implementation of a Corrective Action Plan prior to closure. The Frenchman Flat Corrective Action Unit (CAU) is farthest along in the UGTA corrective action process. It includes ten underground tests within the Frenchman Flat topographic basin, in the southeastern portion of the NNSS. Data have been collected from drilling exploration, hydrologic testing, and field and laboratory studies. Modeling has been completed at a variety of scales and focusing on a variety of flow and transport aspects ranging from regional boundary conditions to process dynamics within a single nuclear cavity. The culmination of the investigations is a transport model for the Frenchman Flat CAU (Stoller Navarro Joint Venture, 2009) that has undergone rigorous peer review and been accepted by the State of Nevada, setting the stage for the Corrective Action Decision and progression from the investigation phase to the corrective action phase of the project.