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Sample records for modeling flowsheet calculations

  1. Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

    DEFF Research Database (Denmark)

    Gani, Rafiqul; d'Anterroches, Loïc

    2004-01-01

    This paper presents a process-group-contribution Method to model. simulate and synthesize a flowsheet. The process-group based representation of a flowsheet together with a process "property" model are presented. The process-group based synthesis method is developed on the basis of the computer...

  2. Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

    DEFF Research Database (Denmark)

    d'Anterroches, Loïc; Gani, Rafiqul

    2005-01-01

    In a group contribution method for pure component property prediction, a molecule is described as a set of groups linked together to form a molecular structure. In the same way, for flowsheet "property" prediction, a flowsheet can be described as a set of process-groups linked together to represent...... provides a contribution to the "property" of the flowsheet, which can be performance in terms of energy consumption, thereby allowing a flowsheet "property" to be calculated, once it is described by the groups. Another feature of this approach is that the process-group attachments provide automatically...... the flowsheet structure. Just as a functional group is a collection of atoms, a process-group is a collection of operations forming an "unit" operation or a set of "unit" operations. The link between the process-groups are the streams similar to the bonds that are attachments to atoms/groups. Each process-group...

  3. Modelling Template for the Development of the Process Flowsheet

    DEFF Research Database (Denmark)

    Fedorova, Marina; Gani, Rafiqul

    2015-01-01

    in connection to other modelling tools within the modelling framework are forming a user-friendly system, which will make the model development process easier and faster and provide the way for unified and consistent model documentation. The modeller can use the template for their specific problem or to extend...... parts in the modelling framework is highlighted through a development of a simple flowsheet model. Initially the model equations are obtained from the tool for model generation and then transferred to model analysis tool. Further, based on this model, a modelling template is created, which is used later...

  4. Flowsheet model for the electrochemical treatment of liquid radioactive wastes. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, D.T. [Westinghouse Savannah River Co., Aiken, SC (United States); Prasad, S.; Farell, A.E.; Weidner, J.W.; White, R.E. [South Carolina Univ., Columbia, SC (United States). Dept. of Chemical Engineering

    1995-12-31

    The objective of this report is to describe the modeling and optimization procedure for the electrochemical removal of nitrates and nitrites from low level radioactive wastes. The simulation is carried out in SPEEDUP{trademark}, which is a state of the art flowsheet modeling package. The flowsheet model will provide a better understanding of the process and aid in the scale-up of the system. For example, the flowsheet model has shown that the electrochemical cell must be operated in batch mode to achieve 95 percent destruction. The flowsheet model is detailed in this report along with a systematic description of the batch optimization of the electrochemical cell. Results from two batch runs and one optimization run are also presented.

  5. Report on the flowsheet model for the electrochemical treatment of liquid radioactive wastes

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, D.T.

    1995-04-11

    The objective of this report is to describe the modeling and optimization procedure for the electrochemical removal of nitrates and nitrites from low level radioactive wastes. The simulation is carried out in SPEEDUP{trademark}, which is a state of the art flowsheet modeling package. The flowsheet model will provide a better understanding of the process and aid in the scale-up of the system. For example, the flowsheet model has shown that the electrochemical cell must be operated in batch mode to achieve 95% destruction. The present status of the flowsheet model is detailed in this report along with a systematic description of the batch optimization of the electrochemical cell. Results from two batch runs and one optimization run are also presented.

  6. Interim glycol flowsheet reduction/oxidation (redox) model for the Defense Waste Processing Facility (DWPF)

    Energy Technology Data Exchange (ETDEWEB)

    Jantzen, C. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Zamecnik, J. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Missimer, D. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-03-08

    Control of the REDuction/OXidation (REDOX) state of glasses containing high concentrations of transition metals, such as High Level Waste (HLW) glasses, is critical in order to eliminate processing difficulties caused by overly reduced or overly oxidized melts. Operation of a HLW melter at Fe+2/ΣFe ratios of between 0.09 and 0.33, a range which is not overly oxidizing or overly reducing, helps retain radionuclides in the melt, i.e. long-lived radioactive 99Tc species in the less volatile reduced Tc4+ state, 104Ru in the melt as reduced Ru+4 state as insoluble RuO2, and hazardous volatile Cr6+ in the less soluble and less volatile Cr+3 state in the glass. The melter REDOX control balances the oxidants and reductants from the feed and from processing additives such as antifoam. Currently, the Defense Waste Processing Facility (DWPF) is running a formic acid-nitric acid (FN) flowsheet where formic acid is the main reductant and nitric acid is the main oxidant. During decomposition formate and formic acid releases H2 gas which requires close control of the melter vapor space flammability. A switch to a nitric acid-glycolic acid (GN) flowsheet is desired as the glycolic acid flowsheet releases considerably less H2 gas upon decomposition. This would greatly simplify DWPF processing. Development of an EE term for glycolic acid in the GN flowsheet is documented in this study.

  7. A flowsheet model of a well-mixed fluidized bed dryer: Applications in controllability assessment and optimization

    Energy Technology Data Exchange (ETDEWEB)

    Langrish, T.A.G.; Harvey, A.C.

    2000-01-01

    A model of a well-mixed fluidized-bed dryer within a process flowsheeting package (SPEEDUP{trademark}) has been developed and applied to a parameter sensitivity study, a steady-state controllability analysis and an optimization study. This approach is more general and would be more easily applied to a complex flowsheet than one which relied on stand-alone dryer modeling packages. The simulation has shown that industrial data may be fitted to the model outputs with sensible values of unknown parameters. For this case study, the parameter sensitivity study has found that the heat loss from the dryer and the critical moisture content of the material have the greatest impact on the dryer operation at the current operating point. An optimization study has demonstrated the dominant effect of the heat loss from the dryer on the current operating cost and the current operating conditions, and substantial cost savings (around 50%) could be achieved with a well-insulated and airtight dryer, for the specific case studied here.

  8. Exergy calculation method based on flowsheeting simulation and its application%基于流程模拟的(火用)计算方法及其应用

    Institute of Scientific and Technical Information of China (English)

    王东亮; 冯宵; 李广播; 刘永健

    2012-01-01

    设计了一种基于流程模拟技术的物流(火用)计算方法,对化工过程物流进行准确而直接的(火用)计算,为(火用)分析和过程优化提供基础数据.该方法将总(火用)计算分解为物理(水用)、化学(火用)和混合(火用)三部分,从流程模拟软件HYSYS中提取(火用)计算所需要的热力学数据,利用自定义用户变量的方法实现(火用)计算算法.同时,建立基于(火用)效率的过程系统定量评价方法,用于改进典型煤制天然气甲烷化装置能量回收系统优化.调优后,装置的4.8 MPa等级蒸汽产量增加18.4%,(火用)效率提高1.4%.%A method for calculating exergy was developed based on flowsheeting simulation technology. The accurate exergies of material stream in chemical process could be obtained directly, which were employed as the basic data for exergy analysis and process optimization. The total exergy of a material stream was divided into three terms such that the physical exergy, chemical exergy and mixed exergy, and the thermodynamic data that exergy calculation requires were derived from flowsheeting simulation software HYSYS. The "User Variables" function was defined to implement the exergy calculation method algorithm. Furthermore, a quantitative evaluation method based on exergy efficiency was established to modify the energy recovery system in the methanation process of coal to synthetic natural gas (SNG). After optimization, the output of 4.8 MPa level steam was increased by 18.4 %, and exergy efficiency was improved by 1.4 %.

  9. Classic Nuclear Fuel Reprocessing Flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Fallgren, Andrew James [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-02-13

    This is a flowsheet as well as a series of subsheets to be used for discussion on the standard design of a reprocessing plant. This flowsheet consists of four main sections: offgas handling, separations, solvent wash, and acid recycle. As well as having the main flowsheet, subsections have been broken off into their own sheets to provide for larger font and ease of printing.

  10. GLYCOLIC - FORMIC ACID FLOWSHEET DEVELOPMENT

    Energy Technology Data Exchange (ETDEWEB)

    Pickenheim, B.; Stone, M.; Newell, J.

    2010-11-08

    Flowsheet testing was performed to further develop the nitric/glycolic/formic acid flowsheet as an alternative to the nitric/formic flowsheet currently being processed at the DWPF. This new flowsheet has shown that mercury can be removed in the Sludge Receipt and Adjustment Tank (SRAT) with minimal hydrogen generation. All other processing objectives were also met, including greatly reducing the Slurry Mix Evaporator (SME) product yield stress as compared to the baseline nitric/formic flowsheet. Eight runs were performed in total, including the baseline run. The baseline nitric/formic flowsheet run was extremely difficult to process under existing DWPF acceptance criteria with this simulant at the HM levels of noble metals. While nitrite was destroyed and mercury was removed to near the DWPF limit, the rheology of the SRAT and SME products were well above design basis and hydrogen generation far exceeded the DWPF limit. In addition, mixing during the SME cycle was very poor. In this sense, the nitric/glycolic/formic acid flowsheet represents a significant upgrade over the current flowsheet. In the nitric/glycolic/formic flowsheet runs, mercury was successfully removed with almost no hydrogen generation and the SRAT and SME products yield stresses were within process limits or previously processed ranges. It is recommended that DWPF continue to support development of the nitric/glycolic/formic flowsheet. Although experience is limited at this time, this flowsheet meets or outperforms the current flowsheet in many regards, including off-gas generation, mercury removal, product rheology and general ease of processing. Additional flowsheet testing will allow for a more thorough understanding of the chemistry and effectiveness of the flowsheet over a range of sludge compositions and formic/glycolic ratios. This testing will also show whether the REDOX and metal solubility concerns with this change in the flowsheet can be addressed by just adjusting the volumes of

  11. Method for innovative synthesis-design of chemical process flowsheets

    DEFF Research Database (Denmark)

    Kumar Tula, Anjan; Gani, Rafiqul

    of chemical processes, where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms are synthesized to form molecules in computer aided molecular design (CAMD) techniques [4]. That, from a library of building blocks (functional process-groups) and a set of rules to join......, the implementation of the computer-aided process-group based flowsheet synthesis-design framework is presented together with an extended library of flowsheet property models to predict the environmental impact, safety factors, product recovery and purity, which are employed to screen the generated alternatives. Also...... flowsheet (the well-known Hydrodealkylation of toluene process) and another for a biochemical process flowsheet (production of ethanol from lignocellulose). In both cases, not only the reported designs are found and matched, but also new innovative designs are found, which is possible because...

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  15. Hot Experimental Facility reference flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    North, E.D.

    1982-01-01

    This paper is a useful set of background information of HEF flowsheets, although many changes have been made in the past three years. The HEF reference flowsheet is a modified high-acid PUREX flowsheet capable of operating in the coprocessing mode or with full partitioning of U and Pu. Adequate decontamination factors are provided to purify high-burnup, fast breeder-reactor fuels to levels required for recycle back to a fuel fabrication facility. Product streams are mixed U-Pu oxide and uranium oxide. No contaminated liquid wastes are intentionally discharged to the environment. All wastes are solidified and packaged for appropriate disposal. Acid and water are recovered for internal recycle. Excess water is treated and discharged from the plant stack. Several changes have been made in the reference flowsheet since that time, and these are noted briefly.

  16. Aspen Process Flowsheet Simulation Model of a Battelle Biomass-Based Gasification, Fischer-Tropsch Liquefaction and Combined-Cycle Power Plant

    Energy Technology Data Exchange (ETDEWEB)

    None

    1998-10-30

    This study was done to support the research and development program of the National Renewable Energy Laboratory (NREL) in the thermochemical conversion of biomass to liquid transportation fuels using current state-of-the-art technology. The Mitretek study investigated the use of two biomass gasifiers; the RENUGAS gasifier being developed by the Institute of Gas Technology, and the indirectly heated gasifier being developed by Battelle Columbus. The Battelle Memorial Institute of Columbus, Ohio indirectly heated biomass gasifier was selected for this model development because the syngas produced by it is better suited for Fischer-Tropsch synthesis with an iron-based catalyst for which a large amount of experimental data are available. Bechtel with Amoco as a subcontractor developed a conceptual baseline design and several alternative designs for indirect coal liquefaction facilities. In addition, ASPEN Plus process flowsheet simulation models were developed for each of designs. These models were used to perform several parametric studies to investigate various alternatives for improving the economics of indirect coal liquefaction.

  17. A new flowsheeting tool for flue gas treating

    NARCIS (Netherlands)

    van Elk, E. P.; Arendsen, A. R. J.; Versteeg, G. F.

    2009-01-01

    A new flowsheeting tool, specifically designed for steady-state simulation of acid gas treating processes, has been developed. The models implemented in the new tool combine all issues relevant for the design, optimization and analysis of acid gas treating processes, including post-combustion and pr

  18. ASPEN computer simulations of the mixed waste treatment project baseline flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Dietsche, L.J.; Upadhye, R.S.; Camp, D.W.; Pendergrass, J.A.; Borduin, L.C.; Thompson, T.K.

    1994-07-05

    The treatment and disposal of mixed waste (i.e., waste containing both hazardous and radioactive components) is a challenging waste- management problem of particular concern to Department of Energy (DOE) sites throughout the United States. Traditional technologies used for destroying hazardous wastes must be re- evaluated for their ability to handle mixed wastes, and, in some cases, new technologies must be developed. The Mixed Waste Treatment Project (MWTP), a collaborative effort between Lawrence Livermore National Laboratory (LLNL), Los Alamos National Laboratory, and Pacific Northwest Laboratory (PNL), was established by the DOE`s Waste Operations Program (EM-30) to develop and analyze alternative mixed waste treatment approaches. One of the MWTP`s initiatives, and the objective of this study, was to develop flowsheets for prototype, integrated, mixed-waste treatment facilities that can serve as models for sites developing their own treatment strategies. Evaluation of these flowsheets is being facilitated through the use of computer modeling. The objectives of the flowsheet simulations are to compare process effectiveness and costs of alternative flowsheets and to determine if commercial process-simulation software could be used on the large, complex process of an integrated mixed waste processing facility. Flowsheet modeling is needed to evaluate many aspects of proposed flowsheet designs. A major advantage of modeling the complete flowsheet is the ability to define the internal recycle streams, thereby making it possible to evaluate the impact of one operation on the whole plant. Many effects that can be seen only in this way. Modeling also can be used to evaluate sensitivity and range of operating conditions, radioactive criticality, and relative costs of different flowsheet designs. Further, the modeled flowsheets must be easily modified so that one can examine how alternative technologies and varying feed streams affect the overall integrated process.

  19. SLUDGE BATCH 6 PHASE II FLOWSHEET SIMULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Koopman, D.; Best, D.

    2010-03-30

    Two Sludge Receipt and Adjustment Tank (SRAT) runs were used to demonstrate that a fairly wide window of acid stoichiometry was available for processing SB6 Phase II flowsheet simulant (Tank 40 simulant) while still meeting the dual goals of acceptable nitrate destruction and controlled hydrogen generation. Phase II was an intermediate flowsheet study for the projected composition of Tank 40 after transfer of SB6/Tank 51 sludge to the heel of SB5. The composition was based on August 2009 projections. A window of about 50% in total acid was found between acceptable nitrite destruction and excessive hydrogen generation.

  20. Low temperature dissolution flowsheet for plutonium metal

    Energy Technology Data Exchange (ETDEWEB)

    Daniel, W. E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Almond, P. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Rudisill, T. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-05-01

    The H-Canyon flowsheet used to dissolve Pu metal for PuO2 production utilizes boiling HNO3. SRNL was requested to develop a complementary dissolution flowsheet at two reduced temperature ranges. The dissolution and H2 generation rates of Pu metal were investigated using a dissolving solution at ambient temperature (20-30 °C) and for an intermediate temperature of 50-60 °C. Additionally, the testing included an investigation of the dissolution rates and characterization of the off-gas generated from the ambient temperature dissolution of carbon steel cans and the nylon bags that contain the Pu metal when charged to the dissolver.

  1. Computer Aided Flowsheet Design using Group Contribution Methods

    DEFF Research Database (Denmark)

    Bommareddy, Susilpa; Eden, Mario R.; Gani, Rafiqul

    In this paper, a systematic group contribution based framework is presented for synthesis of process flowsheets from a given set of input and output specifications. Analogous to the group contribution methods developed for molecular design, the framework employs process groups to represent...... information of each flowsheet to minimize the computational load and information storage. The design variables for the selected flowsheet(s) are identified through a reverse simulation approach and are used as initial estimates for rigorous simulation to verify the feasibility and performance of the design....

  2. GLYCOLIC-FORMIC ACID FLOWSHEET SLUDGE MATRIX STUDY

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D.; Koopman, D.

    2011-06-30

    Testing was completed to demonstrate the viability of the newly developed glycolic acid/formic acid flowsheet on processing in the Defense Waste Processing Facility's (DWPF) Chemical Process Cell (CPC). The Savannah River National Laboratory (SRNL) initiated a sludge matrix study to evaluate the impact of changing insoluble solid composition on the processing characteristics of slurries in DWPF. Four sludge simulants were prepared to cover two compositional ranges in the waste. The first was high iron/low aluminum versus low iron/high aluminum (referred to as HiFe or LoFe in this report). The second was high calcium-manganese/low nickel, chromium, and magnesium versus low calcium-manganese/high nickel, chromium, and magnesium (referred to as HiMn or LoMn in this report). These two options can be combined to form four distinct sludge compositions. The sludge matrix study called for testing each of these four simulants near the minimum acid required for nitrite destruction (100% acid stoichiometry) and at a second acid level that produced significant hydrogen by noble metal catalyzed decomposition of formic acid (150% acid stoichiometry). Four simulants were prepared based on the four possible combinations of the Al/Fe and Mn-Ca/Mg-Ni-Cr options. Preliminary simulant preparation work has already been documented. The four simulants were used for high and low acid testing. Eight planned experiments (GF26 to GF33) were completed to demonstrate the viability of the glycolic-formic flowsheet. Composition and physical property measurements were made on the SRAT product. Composition measurements were made on the condensate from the Mercury Water Wash Tank (MWWT), Formic Acid Vent Condenser (FAVC), ammonia scrubber and on SRAT samples pulled throughout the SRAT cycle. Updated values for formate loss and nitrite-tonitrate conversion were found that can be used in the acid calculations for future sludge matrix process simulations with the glycolic acid/formic acid

  3. Evaluation of quartz melt rate furnace with the nitric-glycolic flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Miller, D. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-08-03

    The Savannah River National Laboratory (SRNL) was tasked to support validation of the Defense Waste Processing Facility (DWPF) melter offgas flammability model for the Nitric-Glycolic (NG) flowsheet. The work is supplemental to the Cold Cap Evaluation Furnace (CEF) testing conducted in 20141 and the Slurry-fed Melt Rate Furnace (SMRF) testing conducted in 20162 that supported Deliverable 4 of the DWPF & Saltstone Facility Engineering Technical Task Request (TTR).3 The Quartz Melt Rate Furnace (QMRF) was evaluated as a bench-scale scoping tool to potentially be used in lieu of or simply prior to the use of the larger-scale SMRF or CEF. The QMRF platform has been used previously to evaluate melt rate behavior and offgas compositions of DWPF glasses prepared from the Nitric-Formic (NF) flowsheet but not for the NG flowsheet and not with continuous feeding.4 The overall objective of the 2016-2017 testing was to evaluate the efficacy of the QMRF as a lab-scale platform for steady state, continuously fed melter testing with the NG flowsheet as an alternative to more expensive and complex testing with the SMRF or CEF platforms.

  4. Procafd: Computer Aided Tool for Synthesis-Design & Analysis of Chemical Process Flowsheets

    DEFF Research Database (Denmark)

    Kumar Tula, Anjan; Eden, Mario R.; Gani, Rafiqul

    2015-01-01

    In practice, chemical process synthesis-design involves identification of the processing route to reach a desired product from a specified set of raw materials, design of the operations involved in the processing route, the calculations of utility requirements, the calculations of waste...... are synthesized to form molecules in computer-aided molecular design (CAMD) techniques [4]. The main idea here was to apply the principle of group-contribution approach from chemical property estimation to the synthesis and design of chemical process flowsheets. That is, use process-groups representing different...... of mathematical programming techniques, (c) hybrid approach which combine two or more approaches. D’Anterroches [3] proposed a group contribution based hybrid approach to solve the synthesis-design problem where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms...

  5. GLYCOLIC-FORMIC ACID FLOWSHEET FINAL REPORT FOR DOWNSELECTION DECISION

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D.; Pickenheim, B.; Stone, M.; Newell, J.; Best, D.

    2011-03-10

    Flowsheet testing was performed to develop the nitric-glycolic-formic acid flowsheet (referred to as the glycolic-formic flowsheet throughout the rest of the report) as an alternative to the nitric/formic flowsheet currently being processed at the DWPF. This new flowsheet has shown that mercury can be removed in the Sludge Receipt and Adjustment Tank (SRAT) with minimal hydrogen generation. All processing objectives were also met, including greatly reducing the Slurry Mix Evaporator (SME) product yield stress as compared to the baseline nitric/formic flowsheet. Forty-six runs were performed in total, including the baseline run and the melter feed preparation runs. Significant results are summarized. The baseline nitric/formic flowsheet run, using the SB6 simulant produced by Harrell was extremely difficult to process successfully under existing DWPF acceptance criteria with this simulant at the HM levels of noble metals. While nitrite was destroyed and mercury was removed to near the DWPF limit, the rheology of the SRAT and SME products were well above design basis and hydrogen generation far exceeded the DWPF SRAT limit. In addition, mixing during the SME cycle was very poor. In this sense, the nitric/glycolic/formic acid flowsheet represents a significant upgrade over the current flowsheet. Mercury was successfully removed with almost no hydrogen generation and the SRAT and SME products yield stresses were within process limits or previously processed ranges. The glycolic-formic flowsheet has a very wide processing window. Testing was completed from 100% to 200% of acid stoichiometry and using a glycolic-formic mixture from 40% to 100% glycolic acid. The testing met all processing requirements throughout these processing windows. This should allow processing at an acid stoichiometry of 100% and a glycolic-formic mixture of 80% glycolic acid with minimal hydrogen generation. It should also allow processing endpoints in the SRAT and SME at significantly higher

  6. FRACTIONAL CRYSTALLIZATION FLOWSHEET TESTS WITH ACTUAL TANK WASTE

    Energy Technology Data Exchange (ETDEWEB)

    HERTING, D.L.

    2007-04-13

    Laboratory-scale flowsheet tests of the fractional crystallization process were conducted with actual tank waste samples in a hot cell at the 2224 Laboratory. The process is designed to separate medium-curie liquid waste into a low-curie stream for feeding to supplemental treatment and a high-curie stream for double-shell tank storage. Separations criteria (for Cesium-137 sulfate and sodium) were exceeded in all three of the flowsheet tests that were performed.

  7. FRACTIONAL CRYSTALLIZATION FLOWSHEET TESTS WITH ACTUAL TANK WASTE

    Energy Technology Data Exchange (ETDEWEB)

    HERTING, D.L.

    2006-10-18

    Laboratory-scale flowsheet tests of the fractional crystallization process were conducted with actual tank waste samples in a hot cell at the 222-S Laboratory. The process is designed to separate medium-curie liquid waste into a low-curie stream for feeding to supplemental treatment and a high-curie stream for double-shell tank storage. Separations criteria (for Cs-137 sulfate, and sodium) were exceeded in all three of the flowsheet tests that were performed.

  8. Integration of SWPF into the DWPF Flowsheet: Gap Analysis and Test Matrix Development

    Energy Technology Data Exchange (ETDEWEB)

    Peeler, D. K. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2014-12-10

    Based on Revision 19 of the High Level Waste (HLW) System Plan, it is anticipated that the Salt Waste Processing Facility (SWPF) will be integrated into the Defense Waste Processing Facility (DWPF) flowsheet in October 2018 (or with Sludge Batch 11 (SB11)). Given that, Savannah River Remediation (SRR) has requested a technical basis be developed that validates the current Product Composition Control System (PCCS) models for use during the processing of the SWPF-based coupled flowsheet or that leads to the refinements of or modifications to the models that are needed so that the models may be used during the processing of the SWPF-based coupled flowsheet. To support this objective, Savannah River National Laboratory (SRNL) has completed three key interim activities prior to validation of the current or development of refined PCCS models over the anticipated glass composition region for SWPF processing. These three key activities include: (1) defining the glass compositional region over which SWPF is anticipated to be processed, (2) comparing the current PCCS model validation ranges to the SWPF glass compositional region from which compositional gaps can be identified, and (3) developing a test matrix to cover the compositional gaps.

  9. SLUDGE BATCH 5 SIMULANT FLOWSHEET STUDIES

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D; Michael Stone, M; Bradley Pickenheim, B; David Best, D; David Koopman, D

    2008-10-03

    The Defense Waste Processing Facility (DWPF) will transition from Sludge Batch 4 (SB4) processing to Sludge Batch 5 (SB5) processing in early fiscal year 2009. Tests were conducted using non-radioactive simulants of the expected SB5 composition to determine the impact of varying the acid stoichiometry during the Sludge Receipt and Adjustment Tank (SRAT) and Slurry Mix Evaporator (SME) processes. The work was conducted to meet the Technical Task Request (TTR) HLW/DWPF/TTR-2007-0007, Rev. 1 and followed the guidelines of a Task Technical and Quality Assurance Plan (TT&QAP). The flowsheet studies are performed to evaluate the potential chemical processing issues, hydrogen generation rates, and process slurry rheological properties as a function of acid stoichiometry. Initial SB5 flowsheet studies were conducted to guide decisions during the sludge batch preparation process. These studies were conducted with the estimated SB5 composition at the time of the study. The composition has changed slightly since these studies were completed due to changes in the washing plan to prepare SB5 and the estimated SB4 heel mass. Nine DWPF process simulations were completed in 4-L laboratory-scale equipment using both a batch simulant (Tank 51 simulant after washing is complete) and a blend simulant (Tank 40 simulant after Tank 51 transfer is complete). Each simulant had a set of four SRAT and SME simulations at varying acid stoichiometry levels (115%, 130%, 145% and 160%). One additional run was made using blend simulant at 130% acid that included additions of the Actinide Removal Process (ARP) waste prior to acid addition and the Modular Caustic Side Solvent Extraction (CSSX) Unit (MCU) waste following SRAT dewatering. There are several parameters that are noteworthy concerning SB5 sludge: (1) This is the first batch DWPF will be processing that contains sludge that has had a significant fraction of aluminum removed through aluminum dissolution. (2) The sludge is high in mercury

  10. Mass and heat balance approach for oil sand flowsheets

    Energy Technology Data Exchange (ETDEWEB)

    Salama, A.I.A. [Natural Resources Canada, Ottawa, ON (Canada). CANMET Energy Technology Centre

    2009-07-01

    Plant flowsheet mass balance is carried out in many industrial applications to evaluate overall plant performance and to optimize plant recoveries. This information is necessary for improving the economics of the operation and improving profitability. Flowsheet mass balance begins with the collection of plant stream samples using well-known sampling schemes. Stream samples collected using ASTM sampling standards are then analyzed using ASTM analytical techniques to characterize stream components which often contain sampling and analytical errors. The paper presented an approach for oil sands flowsheet mass and heat balance where different objective functions were presented depending on the nature of the stream error distributions. Hot water or steam is used to heat plant streams in oil sands extraction and froth treatment plants. As such, an approach is needed to integrate mass and heat balance. The mass and heat balance approach proposed in this paper integrated mass and heat balance and optimized the deviations/errors between the raw/observed and estimated data sets. The estimated data set was constrained to satisfy mass and heat balance conditions around the flowsheet internal nodes. Stream normalization and stream normalization conditions were forced. The relationship between the flowsheet independent, dependent, and reference streams were identified. The number of the independent stream mass splits was expressed in terms of the number of streams, number of nodes, and number of reference streams. 9 refs., 3 tabs., 2 figs.

  11. Nitric-glycolic flowsheet testing for maximum hydrogen generation rate

    Energy Technology Data Exchange (ETDEWEB)

    Martino, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Newell, J. D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-03-01

    The Defense Waste Processing Facility (DWPF) at the Savannah River Site is developing for implementation a flowsheet with a new reductant to replace formic acid. Glycolic acid has been tested over the past several years and found to effectively replace the function of formic acid in the DWPF chemical process. The nitric-glycolic flowsheet reduces mercury, significantly lowers the chemical generation of hydrogen and ammonia, allows purge reduction in the Sludge Receipt and Adjustment Tank (SRAT), stabilizes the pH and chemistry in the SRAT and the Slurry Mix Evaporator (SME), allows for effective adjustment of the SRAT/SME rheology, and is favorable with respect to melter flammability. The objective of this work was to perform DWPF Chemical Process Cell (CPC) testing at conditions that would bound the catalytic hydrogen production for the nitric-glycolic flowsheet.

  12. Computer Aided Flowsheet Design using Group Contribution Methods

    DEFF Research Database (Denmark)

    Bommareddy, Susilpa; Eden, Mario R.; Gani, Rafiqul

    In this paper, a systematic group contribution based framework is presented for synthesis of process flowsheets from a given set of input and output specifications. Analogous to the group contribution methods developed for molecular design, the framework employs process groups to represent...

  13. Computer Aided Flowsheet Design using Group Contribution Methods

    DEFF Research Database (Denmark)

    Bommareddy, Susilpa; Eden, Mario R.; Gani, Rafiqul

    2011-01-01

    In this paper, a systematic group contribution based framework is presented for synthesis of process flowsheets from a given set of input and output specifications. Analogous to the group contribution methods developed for molecular design, the framework employs process groups to represent...

  14. SRNL report for the tank waste disposition integrated flowsheet: Corrosion testing

    Energy Technology Data Exchange (ETDEWEB)

    Wyrwas, R. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-09-30

    A series of cyclic potentiodynamic polarization (CPP) tests were performed in support of the Tank Waste Disposition Integrated Flowsheet (TWDIF). The focus of the testing was to assess the effectiveness of the SRNL model for predicting the amount of nitrite inhibitor needed to prevent pitting induced by increasing halide concentrations. The testing conditions were selected to simulate the dilute process stream that is proposed to be returned to tank farms from treating the off-gas from the low activity waste melter in the Waste Treatment and Immobilization Plant.

  15. A revised calculational model for fission

    Energy Technology Data Exchange (ETDEWEB)

    Atchison, F.

    1998-09-01

    A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)

  16. MELTER OFF-GAS FLAMMABILITY ASSESSMENT FOR DWPF ALTERNATE REDUCTANT FLOWSHEET OPTIONS

    Energy Technology Data Exchange (ETDEWEB)

    Choi, A.

    2011-07-08

    six melter runs (bubbled and non-bubbled runs for each of the three feeds). The steady state selection was made by limiting the standard deviation of the average vapor space temperature readings from two bare thermocouples (TT-03 and TT-05) to less than 5 C in most cases at a constant feed rate. The steady state data thus selected were mass and heat balanced and the off-gas data were re-baselined to assess the flammability potential of each feed under the DWPF melter operating conditions. Efforts were made to extract as much information out of the data as possible necessary to extend the applicability of the existing baseline cold cap and off-gas combustion models to the glycolic and sugar flowsheet feeds. This report details the outcome of these activities.

  17. ALTERNATIVE FLOWSHEETS FOR THE SULFUR-IODINE THERMOCHEMICAL HYDROGEN CYCLE

    Energy Technology Data Exchange (ETDEWEB)

    BROWN,LC; LENTSCH,RD; BESENBRUCH,GE; SCHULTZ,KR; FUNK,JE

    2003-02-01

    OAK-B135 A hydrogen economy will need significant new sources of hydrogen. Unless large-scale carbon sequestration can be economically implemented, use of hydrogen reduces greenhouse gases only if the hydrogen is produced with non-fossil energy sources. Nuclear energy is one of the limited options available. One of the promising approaches to produce large quantities of hydrogen from nuclear energy efficiently is the Sulfur-Iodine (S-I) thermochemical water-splitting cycle, driven by high temperature heat from a helium Gas-Cooled Reactor. They have completed a study of nuclear-driven thermochemical water-splitting processes. The final task of this study was the development of a flowsheet for a prototype S-I production plant. An important element of this effort was the evaluation of alternative flowsheets and selection of the reference design.

  18. Precipitates/Salts Model Sensitivity Calculation

    Energy Technology Data Exchange (ETDEWEB)

    P. Mariner

    2001-12-20

    The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO{sub 2}) on the chemical evolution of water in the drift.

  19. Nitric-glycolic flowsheet evaluation with the slurry-fed melt rate furnace

    Energy Technology Data Exchange (ETDEWEB)

    Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Miller, D. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Fowley, M. D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Zamecnik, J. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-03-01

    The Savannah River National Laboratory (SRNL) was tasked to support validation of the Defense Waste Processing Facility (DWPF) melter offgas flammability model for the nitric-glycolic (NG) flowsheet. The work supports Deliverable 4 of the DWPF & Saltstone Facility Engineering Technical Task Request (TTR)1 and is supplemental to the Cold Cap Evaluation Furnace (CEF) testing conducted in 2014.2 The Slurry-fed Melt Rate Furnace (SMRF) was selected for the supplemental testing as it requires significantly less resources than the CEF and could provide a tool for more rapid analysis of melter feeds in the future. The SMRF platform has been used previously to evaluate melt rate behavior of DWPF glasses, but was modified to accommodate analysis of the offgas stream. Additionally, the Melt Rate Furnace (MRF) and Quartz Melt Rate Furnace (QMRF) were utilized for evaluations. MRF data was used exclusively for melt behavior observations and REDuction/OXidation (REDOX) prediction comparisons and will be briefly discussed in conjunction with its support of the SMRF testing. The QMRF was operated similarly to the SMRF for the same TTR task, but will be discussed in a separate future report. The overall objectives of the SMRF testing were to; 1) Evaluate the efficacy of the SMRF as a platform for steady state melter testing with continuous feeding and offgas analysis; and 2) Generate supplemental melter offgas flammability data to support the melter offgas flammability modelling effort for DWPF implementation of the NG flowsheet.

  20. Multi-scale flowsheet simulation of an integrated continuous purification-downstream pharmaceutical manufacturing process.

    Science.gov (United States)

    Sen, Maitraye; Chaudhury, Anwesha; Singh, Ravendra; John, Joyce; Ramachandran, Rohit

    2013-03-10

    Properties of active pharmaceutical ingredients influence the critical quality attributes (CQAs) of final solid dosage forms (e.g. tablets). In the last decade, continuous manufacturing has been shown to be a promising alternative to batch processing in the pharmaceutical industry. Therefore, a quantitative model-based analysis of the influence of upstream API properties on downstream processing quality metrics will lead to enhanced QbD in pharmaceutical drug product manufacturing (Benyahia et al., 2012). In this study, a dynamic flowsheet simulation of an integrated API purification step (crystallization), followed by filtration and drying, with a downstream process (powder mixing) is presented. Results show that the temperature profile of a cooling crystallization process influences the crystal size distribution which in turn impacts the RSD and API concentration of the powder mixing process, which in turn has a direct effect on tablet properties (Boukouvala et al., 2012). A hybrid PBM-DEM model is also presented to demonstrate the coupling of particle-scale information with process-scale information leading to enhanced elucidation of the dynamics of the overall flowsheet simulation. Copyright © 2013 Elsevier B.V. All rights reserved.

  1. Mercury Phase II Study - Mercury Behavior in Salt Processing Flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Jain, V. [Savannah River Remediation, LLC., Aiken, SC (United States); Shah, H. [Savannah River Remediation, LLC., Aiken, SC (United States). Sludge and Salt Planning; Bannochie, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Wilmarth, W. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-07-25

    Mercury (Hg) in the Savannah River Site Liquid Waste System (LWS) originated from decades of canyon processing where it was used as a catalyst for dissolving the aluminum cladding of reactor fuel. Approximately 60 metric tons of mercury is currently present throughout the LWS. Mercury has long been a consideration in the LWS, from both hazard and processing perspectives. In February 2015, a Mercury Program Team was established at the request of the Department of Energy to develop a comprehensive action plan for long-term management and removal of mercury. Evaluation was focused in two Phases. Phase I activities assessed the Liquid Waste inventory and chemical processing behavior using a system-by-system review methodology, and determined the speciation of the different mercury forms (Hg+, Hg++, elemental Hg, organomercury, and soluble versus insoluble mercury) within the LWS. Phase II activities are building on the Phase I activities, and results of the LWS flowsheet evaluations will be summarized in three reports: Mercury Behavior in the Salt Processing Flowsheet (i.e. this report); Mercury Behavior in the Defense Waste Processing Facility (DWPF) Flowsheet; and Mercury behavior in the Tank Farm Flowsheet (Evaporator Operations). The evaluation of the mercury behavior in the salt processing flowsheet indicates, inter alia, the following: (1) In the assembled Salt Batches 7, 8 and 9 in Tank 21, the total mercury is mostly soluble with methylmercury (MHg) contributing over 50% of the total mercury. Based on the analyses of samples from 2H Evaporator feed and drop tanks (Tanks 38/43), the source of MHg in Salt Batches 7, 8 and 9 can be attributed to the 2H evaporator concentrate used in assembling the salt batches. The 2H Evaporator is used to evaporate DWPF recycle water. (2) Comparison of data between Tank 21/49, Salt Solution Feed Tank (SSFT), Decontaminated Salt Solution Hold Tank (DSSHT), and Tank 50 samples suggests that the total mercury as well as speciated

  2. HYBRID SULFUR FLOWSHEETS USING PEM ELECTROLYSIS AND A BAYONET DECOMPOSITION REACTOR

    Energy Technology Data Exchange (ETDEWEB)

    Gorensek, M; William Summers, W

    2008-05-30

    A conceptual design is presented for a Hybrid Sulfur process for the production of hydrogen using a high-temperature nuclear heat source to split water. The process combines proton exchange membrane-based SO{sub 2}-depolarized electrolyzer technology being developed at Savannah River National Laboratory with silicon carbide bayonet decomposition reactor technology being developed at Sandia National Laboratories. Both are part of the US DOE Nuclear Hydrogen Initiative. The flowsheet otherwise uses only proven chemical process components. Electrolyzer product is concentrated from 50 wt% sulfuric acid to 75 wt% via recuperative vacuum distillation. Pinch analysis is used to predict the high-temperature heat requirement for sulfuric acid decomposition. An Aspen Plus{trademark} model of the flowsheet indicates 340.3 kJ high-temperature heat, 75.5 kJ low-temperature heat, 1.31 kJ low-pressure steam, and 120.9 kJ electric power are consumed per mole of H{sub 2} product, giving an LHV efficiency of 35.3% (41.7% HHV efficiency) if electric power is available at a conversion efficiency of 45%.

  3. Configuration mixing calculations in soluble models

    Science.gov (United States)

    Cambiaggio, M. C.; Plastino, A.; Szybisz, L.; Miller, H. G.

    1983-07-01

    Configuration mixing calculations have been performed in two quasi-spin models using basis states which are solutions of a particular set of Hartree-Fock equations. Each of these solutions, even those which do not correspond to the global minimum, is found to contain interesting physical information. Relatively good agreement with the exact lowest-lying states has been obtained. In particular, one obtains a better approximation to the ground state than that provided by Hartree-Fock.

  4. Matrix model calculations beyond the spherical limit

    Energy Technology Data Exchange (ETDEWEB)

    Ambjoern, J. (Niels Bohr Institute, Copenhagen (Denmark)); Chekhov, L. (L.P.T.H.E., Universite Pierre et Marie Curie, 75 - Paris (France)); Kristjansen, C.F. (Niels Bohr Institute, Copenhagen (Denmark)); Makeenko, Yu. (Institute of Theoretical and Experimental Physics, Moscow (Russian Federation))

    1993-08-30

    We propose an improved iterative scheme for calculating higher genus contributions to the multi-loop (or multi-point) correlators and the partition function of the hermitian one matrix model. We present explicit results up to genus two. We develop a version which gives directly the result in the double scaling limit and present explicit results up to genus four. Using the latter version we prove that the hermitian and the complex matrix model are equivalent in the double scaling limit and that in this limit they are both equivalent to the Kontsevich model. We discuss how our results away from the double scaling limit are related to the structure of moduli space. (orig.)

  5. Flowsheets and source terms for radioactive waste projections

    Energy Technology Data Exchange (ETDEWEB)

    Forsberg, C.W. (comp.)

    1985-03-01

    Flowsheets and source terms used to generate radioactive waste projections in the Integrated Data Base (IDB) Program are given. Volumes of each waste type generated per unit product throughput have been determined for the following facilities: uranium mining, UF/sub 6/ conversion, uranium enrichment, fuel fabrication, boiling-water reactors (BWRs), pressurized-water reactors (PWRs), and fuel reprocessing. Source terms for DOE/defense wastes have been developed. Expected wastes from typical decommissioning operations for each facility type have been determined. All wastes are also characterized by isotopic composition at time of generation and by general chemical composition. 70 references, 21 figures, 53 tables.

  6. Sludge batch 9 follow-on actual-waste testing for the nitric-glycolic flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Martino, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Newell, J. D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Crawford, C. L. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Pareizs, J. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-03-23

    An actual-waste Sludge Batch 9 qualification run with the nitric-glycolic flowsheet (SC-18) was performed in FY16. In order to supplement the knowledge base for the nitric-glycolic flowsheet, additional testing was performed on the product slurries, condensates, and intermediate samples from run SC-18.

  7. Preliminary evaluation of Am/Cm melter feed preparation process upset recovery flowsheets

    Energy Technology Data Exchange (ETDEWEB)

    Stone, M.E.

    2000-01-20

    This document summarizes the results from the development of flowsheets to recover from credible processing errors specified in TTR 99-MNSS/SE-006. The proposed flowsheets were developed in laboratory scale equipment and will be utilized with minor modifications for full scale demonstrations in the Am/Cm Pilot Facility.

  8. Cost Calculation Model for Logistics Service Providers

    Directory of Open Access Journals (Sweden)

    Zoltán Bokor

    2012-11-01

    Full Text Available The exact calculation of logistics costs has become a real challenge in logistics and supply chain management. It is essential to gain reliable and accurate costing information to attain efficient resource allocation within the logistics service provider companies. Traditional costing approaches, however, may not be sufficient to reach this aim in case of complex and heterogeneous logistics service structures. So this paper intends to explore the ways of improving the cost calculation regimes of logistics service providers and show how to adopt the multi-level full cost allocation technique in logistics practice. After determining the methodological framework, a sample cost calculation scheme is developed and tested by using estimated input data. Based on the theoretical findings and the experiences of the pilot project it can be concluded that the improved costing model contributes to making logistics costing more accurate and transparent. Moreover, the relations between costs and performances also become more visible, which enhances the effectiveness of logistics planning and controlling significantly

  9. DWPF nitric-glycolic flowsheet chemical process cell chemistry. Part 1

    Energy Technology Data Exchange (ETDEWEB)

    Zamecnik, J. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-02-01

    The conversions of nitrite to nitrate, the destruction of glycolate, and the conversion of glycolate to formate and oxalate were modeled for the Nitric-Glycolic flowsheet using data from Chemical Process Cell (CPC) simulant runs conducted by SRNL from 2011 to 2015. The goal of this work was to develop empirical correlations for these variables versus measureable variables from the chemical process so that these quantities could be predicted a-priori from the sludge composition and measurable processing variables. The need for these predictions arises from the need to predict the REDuction/OXidation (REDOX) state of the glass from the Defense Waste Processing Facility (DWPF) melter. This report summarizes the initial work on these correlations based on the aforementioned data. Further refinement of the models as additional data is collected is recommended.

  10. Dissolution Flowsheet for High Flux Isotope Reactor Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Daniel, W. E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Rudisill, T. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); O' Rourke, P. E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Karay, N. S [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-09-27

    As part of the Spent Nuclear Fuel (SNF) processing campaign, H-Canyon is planning to begin dissolving High Flux Isotope Reactor (HFIR) fuel in late FY17 or early FY18. Each HFIR fuel core contains inner and outer fuel elements which were fabricated from uranium oxide (U3O8) dispersed in a continuous Al phase using traditional powder metallurgy techniques. Fuels fabricated in this manner, like other SNF’s processed in H-Canyon, dissolve by the same general mechanisms with similar gas generation rates and the production of H2. The HFIR fuel cores will be dissolved and the recovered U will be down-blended into low-enriched U. HFIR fuel was previously processed in H-Canyon using a unique insert in both the 6.1D and 6.4D dissolvers. Multiple cores will be charged to the same dissolver solution maximizing the concentration of dissolved Al. The objective of this study was to identify flowsheet conditions through literature review and laboratory experimentation to safely and efficiently dissolve the HFIR fuel in H-Canyon. Laboratory-scale experiments were performed to evaluate the dissolution of HFIR fuel using both Al 1100 and Al 6061 T6 alloy coupons. The Al 1100 alloy was considered a representative surrogate which provided an upper bound on the generation of flammable (i.e., H2) gas during the dissolution process. The dissolution of the Al 6061 T6 alloy proceeded at a slower rate than the Al 1100 alloy and was used to verify that the target Al concentration in solution could be achieved for the selected Hg concentration. Mass spectrometry and Raman spectroscopy were used to provide continuous monitoring of the concentration of H2 and other permanent gases in the dissolution offgas allowing the development of H2 generation rate profiles. The H2 generation rates were subsequently used to evaluate if a full HFIR core could be dissolved in an H-Canyon dissolver without exceeding 60% of the calculated lower

  11. Dissolution Flowsheet for High Flux Isotope Reactor Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Daniel, W. E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Rudisill, T. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); O' Rourke, P. E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Karay, N. S [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-09-27

    As part of the Spent Nuclear Fuel (SNF) processing campaign, H-Canyon is planning to begin dissolving High Flux Isotope Reactor (HFIR) fuel in late FY17 or early FY18. Each HFIR fuel core contains inner and outer fuel elements which were fabricated from uranium oxide (U3O8) dispersed in a continuous Al phase using traditional powder metallurgy techniques. Fuels fabricated in this manner, like other SNF’s processed in H-Canyon, dissolve by the same general mechanisms with similar gas generation rates and the production of H2. The HFIR fuel cores will be dissolved and the recovered U will be down-blended into low-enriched U. HFIR fuel was previously processed in H-Canyon using a unique insert in both the 6.1D and 6.4D dissolvers. Multiple cores will be charged to the same dissolver solution maximizing the concentration of dissolved Al. The objective of this study was to identify flowsheet conditions through literature review and laboratory experimentation to safely and efficiently dissolve the HFIR fuel in H-Canyon. Laboratory-scale experiments were performed to evaluate the dissolution of HFIR fuel using both Al 1100 and Al 6061 T6 alloy coupons. The Al 1100 alloy was considered a representative surrogate which provided an upper bound on the generation of flammable (i.e., H2) gas during the dissolution process. The dissolution of the Al 6061 T6 alloy proceeded at a slower rate than the Al 1100 alloy, and was used to verify that the target Al concentration in solution could be achieved for the selected Hg concentration. Mass spectrometry and Raman spectroscopy were used to provide continuous monitoring of the concentration of H2 and other permanent gases in the dissolution offgas, allowing the development of H2 generation rate profiles. The H2 generation rates were subsequently used to evaluate if a full HFIR core could be dissolved in an H-Canyon dissolver without exceeding 60% of the

  12. B-Plant fission product flowsheets: Part 2

    Energy Technology Data Exchange (ETDEWEB)

    Rey, G.

    1961-09-29

    The technical bases for Phase I of the Fission Product Program have previously been presented for Phase I design. This report represents its sequel for Phase II of the program. Phase I provides the means of segregating, concentrating, and aging crude fission product fractions with market value. Phase II is to provide the means for single-line purification and packaging of megacurie quantities of fission products (principally strontium-90). The technical bases for Phase II project scoping studies are presented herein in the form of process flowsheets and tabulated data. Equipment needs are also described. Conceptual processes and flow diagrams for Phase III are presented for the Waste Management Program and the Fission Product Program.

  13. DEMONSTRATION OF THE GLYCOLIC-FORMIC FLOWSHEET IN THE SRNL SHIELDED CELLS USING ACTUAL WASTE

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D.; Pareizs, J.; Click, D.

    2011-11-07

    Glycolic acid was effective at dissolving many metals, including iron, during processing with simulants. Criticality constraints take credit for the insolubility of iron during processing to prevent criticality of fissile materials. Testing with actual waste was needed to determine the extent of iron and fissile isotope dissolution during Chemical Process Cell (CPC) processing. The Alternate Reductant Project was initiated by the Savannah River Remediation (SRR) Company to explore options for the replacement of the nitric-formic flowsheet used for the CPC at the Defense Waste Processing Facility (DWPF). The goals of the Alternate Reductant Project are to reduce CPC cycle time, increase mass throughput of the facility, and reduce operational hazards. In order to achieve these goals, several different reductants were considered during initial evaluations conducted by Savannah River National Laboratory (SRNL). After review of the reductants by SRR, SRNL, and Energy Solutions (ES) Vitreous State Laboratory (VSL), two flowsheets were further developed in parallel. The two flowsheet options included a nitric-formic-glycolic flowsheet, and a nitric-formic-sugar flowsheet. As of July 2011, SRNL and ES/VSL have completed the initial flowsheet development work for the nitric-formic-glycolic flowsheet and nitric-formic-sugar flowsheet, respectively. On July 12th and July 13th, SRR conducted a Systems Engineering Evaluation (SEE) to down select the alternate reductant flowsheet. The SEE team selected the Formic-Glycolic Flowsheet for further development. Two risks were identified in SEE for expedited research. The first risk is related to iron and plutonium solubility during the CPC process with respect to criticality. Currently, DWPF credits iron as a poison for the fissile components of the sludge. Due to the high iron solubility observed during the flowsheet demonstrations with simulants, it was necessary to determine if the plutonium in the radioactive sludge slurry

  14. Impact of scaling on the nitric-glycolic acid flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D. [Savannah River Site (SRS), Aiken, SC (United States)

    2016-02-01

    Savannah River Remediation (SRR) is considering using glycolic acid as a replacement for formic acid in Sludge Receipt and Adjustment Tank (SRAT) processing in the Defense Waste Processing Facility (DWPF). Catalytic decomposition of formic acid is responsible for the generation of hydrogen, a potentially flammable gas, during processing. To prevent the formation of a flammable mixture in the offgas, an air purge is used to dilute the hydrogen concentration below the 60% of the Composite Lower Flammability Limit (CLFL). The offgas is continuously monitored for hydrogen using Gas Chromatographs (GCs). Since formic acid is much more volatile and toxic than glycolic acid, a formic acid spill would lead to the release of much larger quantities to the environment. Switching from formic acid to glycolic acid is expected to eliminate the hydrogen flammability hazard leading to lower air purges, thus downgrading of Safety Significant GCs to Process Support GCs, and minimizing the consequence of a glycolic acid tank leak in DWPF. Overall this leads to a reduction in process operation costs and an increase in safety margin. Experiments were completed at three different scales to demonstrate that the nitric-glycolic acid flowsheet scales from the 4-L lab scale to the 22-L bench scale and 220-L engineering scale. Ten process demonstrations of the sludge-only flowsheet for SRAT and Slurry Mix Evaporator (SME) cycles were performed using Sludge Batch 8 (SB8)-Tank 40 simulant. No Actinide Removal Process (ARP) product or strip effluent was added during the runs. Six experiments were completed at the 4-L scale, two experiments were completed at the 22-L scale, and two experiments were completed at the 220-L scale. Experiments completed at the 4-L scale (100 and 110% acid stoichiometry) were repeated at the 22-L and 220-L scale for scale comparisons.

  15. Computer aided drawing of process flowsheets. Final report, 15 August 1979-15 July 1980

    Energy Technology Data Exchange (ETDEWEB)

    Reklaitis, G.V.

    1981-08-01

    This project is concerned with the development of a computer program package that automates the lay-out drawing of process flowsheets. Given a list of the equipment items in the flowsheet, their symbol codes, stream connection topology, and aggregation of items into process sections the methodology will deduce the location of the equipment symbols in the drawing space, will lay-out the streams connecting these symbols, will position all peripheral flowsheet symbols and information, and will produce a data file to be executed by a graphics device. All technical work in the project is completed and documentation of the resulting computer programs have been prepared. The program package which has been developed consists of two stand-alone programs: PFL-II, the equipment lay-out logic and PFD-II the stream lay-out flowsheet drawing portion. The former uses concepts and techniques from graph planarity testing methodology; the latter uses novel path structure classification methods.

  16. Automated process flowsheet synthesis for membrane processes using genetic algorithm: role of crossover operators

    KAUST Repository

    Shafiee, Alireza

    2016-06-25

    In optimization-based process flowsheet synthesis, optimization methods, including genetic algorithms (GA), are used as advantageous tools to select a high performance flowsheet by ‘screening’ large numbers of possible flowsheets. In this study, we expand the role of GA to include flowsheet generation through proposing a modified Greedysub tour crossover operator. Performance of the proposed crossover operator is compared with four other commonly used operators. The proposed GA optimizationbased process synthesis method is applied to generate the optimum process flowsheet for a multicomponent membrane-based CO2 capture process. Within defined constraints and using the random-point crossover, CO2 purity of 0.827 (equivalent to 0.986 on dry basis) is achieved which results in improvement (3.4%) over the simplest crossover operator applied. In addition, the least variability in the converged flowsheet and CO2 purity is observed for random-point crossover operator, which approximately implies closeness of the solution to the global optimum, and hence the consistency of the algorithm. The proposed crossover operator is found to improve the convergence speed of the algorithm by 77.6%.

  17. Uncertainty calculation in transport models and forecasts

    DEFF Research Database (Denmark)

    Manzo, Stefano; Prato, Carlo Giacomo

    in a four-stage transport model related to different variable distributions (to be used in a Monte Carlo simulation procedure), assignment procedures and levels of congestion, at both the link and the network level. The analysis used as case study the Næstved model, referring to the Danish town of Næstved2...... the uncertainty propagation pattern over time specific for key model outputs becomes strategically important. 1 Manzo, S., Nielsen, O. A. & Prato, C. G. (2014). The Effects of uncertainty in speed-flow curve parameters on a large-scale model. Transportation Research Record, 1, 30-37. 2 Manzo, S., Nielsen, O. A...

  18. Quantum biological channel modeling and capacity calculation.

    Science.gov (United States)

    Djordjevic, Ivan B

    2012-12-10

    Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.

  19. Quantum Biological Channel Modeling and Capacity Calculation

    Directory of Open Access Journals (Sweden)

    Ivan B. Djordjevic

    2012-12-01

    Full Text Available Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors, and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii replication errors introduced during DNA replication process, (iii transcription errors introduced during DNA to mRNA transcription, and (iv translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.

  20. Milky Way Mass Models for Orbit Calculations

    CERN Document Server

    Irrgang, Andreas; Tucker, Evan; Schiefelbein, Lucas

    2013-01-01

    Studying the trajectories of objects like stars, globular clusters or satellite galaxies in the Milky Way allows to trace the dark matter halo but requires reliable models of its gravitational potential. Realistic, yet simple and fully analytical models have already been presented in the past. However, improved as well as new observational constraints have become available in the meantime calling for a recalibration of the respective model parameters. Three widely used model potentials are revisited. By a simultaneous least-squared fit to the observed rotation curve, in-plane proper motion of Sgr A*, local mass/surface density and the velocity dispersion in Baade's window, parameters of the potentials are brought up-to-date. The mass at large radii - and thus in particular that of the dark matter halo - is hereby constrained by imposing that the most extreme halo blue horizontal-branch star known has to be bound to the Milky Way. The Galactic mass models are tuned to yield a very good match to recent observat...

  1. Renormalization-group calculation of excitation properties for impurity models

    Science.gov (United States)

    Yoshida, M.; Whitaker, M. A.; Oliveira, L. N.

    1990-05-01

    The renormalization-group method developed by Wilson to calculate thermodynamical properties of dilute magnetic alloys is generalized to allow the calculation of dynamical properties of many-body impurity Hamiltonians. As a simple illustration, the impurity spectral density for the resonant-level model (i.e., the U=0 Anderson model) is computed. As a second illustration, for the same model, the longitudinal relaxation rate for a nuclear spin coupled to the impurity is calculated as a function of temperature.

  2. Detailed opacity calculations for stellar models

    Science.gov (United States)

    Pain, Jean-Christophe; Gilleron, Franck

    2016-10-01

    We present a state of the art of precise spectral opacity calculations illustrated by stellar applications. The essential role of laboratory experiments to check the quality of the computed data is underlined. We review some X-ray and XUV laser and Z-pinch photo-absorption measurements as well as X-ray emission spectroscopy experiments of hot dense plasmas produced by ultra-high-intensity laser interaction. The measured spectra are systematically compared with the fine-structure opacity code SCO-RCG. Focus is put on iron, due to its crucial role in the understanding of asteroseismic observations of Beta Cephei-type and Slowly Pulsating B stars, as well as in the Sun. For instance, in Beta Cephei-type stars (which should not be confused with Cepheid variables), the iron-group opacity peak excites acoustic modes through the kappa-mechanism. A particular attention is paid to the higher-than-predicted iron opacity measured on Sandia's Z facility at solar interior conditions (boundary of the convective zone). We discuss some theoretical aspects such as orbital relaxation, electron collisional broadening, ionic Stark effect, oscillator-strength sum rules, photo-ionization, or the ``filling-the-gap'' effect of highly excited states.

  3. Defense Waste Processing Facility Nitric- Glycolic Flowsheet Chemical Process Cell Chemistry: Part 2

    Energy Technology Data Exchange (ETDEWEB)

    Zamecnik, J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-06-06

    The conversions of nitrite to nitrate, the destruction of glycolate, and the conversion of glycolate to formate and oxalate were modeled for the Nitric-Glycolic flowsheet using data from Chemical Process Cell (CPC) simulant runs conducted by Savannah River National Laboratory (SRNL) from 2011 to 2016. The goal of this work was to develop empirical correlation models to predict these values from measureable variables from the chemical process so that these quantities could be predicted a-priori from the sludge or simulant composition and measurable processing variables. The need for these predictions arises from the need to predict the REDuction/OXidation (REDOX) state of the glass from the Defense Waste Processing Facility (DWPF) melter. This report summarizes the work on these correlations based on the aforementioned data. Previous work on these correlations was documented in a technical report covering data from 2011-2015. This current report supersedes this previous report. Further refinement of the models as additional data are collected is recommended.

  4. Model calculation of thermal conductivity in antiferromagnets

    Energy Technology Data Exchange (ETDEWEB)

    Mikhail, I.F.I., E-mail: ifi_mikhail@hotmail.com; Ismail, I.M.M.; Ameen, M.

    2015-11-01

    A theoretical study is given of thermal conductivity in antiferromagnetic materials. The study has the advantage that the three-phonon interactions as well as the magnon phonon interactions have been represented by model operators that preserve the important properties of the exact collision operators. A new expression for thermal conductivity has been derived that involves the same terms obtained in our previous work in addition to two new terms. These two terms represent the conservation and quasi-conservation of wavevector that occur in the three-phonon Normal and Umklapp processes respectively. They gave appreciable contributions to the thermal conductivity and have led to an excellent quantitative agreement with the experimental measurements of the antiferromagnet FeCl{sub 2}. - Highlights: • The Boltzmann equations of phonons and magnons in antiferromagnets have been studied. • Model operators have been used to represent the magnon–phonon and three-phonon interactions. • The models possess the same important properties as the exact operators. • A new expression for the thermal conductivity has been derived. • The results showed a good quantitative agreement with the experimental data of FeCl{sub 2}.

  5. Shell model calculations of 109Sb in the sdgh shell

    Science.gov (United States)

    Dikmen, E.; Novoselsky, A.; Vallieres, M.

    2001-12-01

    The energy spectra of the antimony isotope 109Sb in the sdgh shell are calculated in the nuclear shell model approach by using the CD-Bonn nucleon-nucleon interaction. The modified Drexel University parallel shell model code (DUPSM) was used for the calculations with maximum Hamiltonian dimension of 762 253 of 5.14% sparsity. The energy levels are compared to the recent experimental results. The calculations were done on the Cyborg Parallel Cluster System at Drexel University.

  6. [Calculation of parameters in forest evapotranspiration model].

    Science.gov (United States)

    Wang, Anzhi; Pei, Tiefan

    2003-12-01

    Forest evapotranspiration is an important component not only in water balance, but also in energy balance. It is a great demand for the development of forest hydrology and forest meteorology to simulate the forest evapotranspiration accurately, which is also a theoretical basis for the management and utilization of water resources and forest ecosystem. Taking the broadleaved Korean pine forest on Changbai Mountain as an example, this paper constructed a mechanism model for estimating forest evapotranspiration, based on the aerodynamic principle and energy balance equation. Using the data measured by the Routine Meteorological Measurement System and Open-Path Eddy Covariance Measurement System mounted on the tower in the broadleaved Korean pine forest, the parameters displacement height d, stability functions for momentum phi m, and stability functions for heat phi h were ascertained. The displacement height of the study site was equal to 17.8 m, near to the mean canopy height, and the functions of phi m and phi h changing with gradient Richarson number R i were constructed.

  7. Variation in calculated human exposure. Comparison of calculations with seven European human exposure models

    NARCIS (Netherlands)

    Swartjes F; ECO

    2003-01-01

    Twenty scenarios, differing with respect to land use, soil type and contaminant, formed the basis for calculating human exposure from soil contaminants with the use of models contributed by seven European countries (one model per country). Here, the human exposures to children and children

  8. Comparison of coal separation characteristics based on different separating approaches in dry coal beneficiation flowsheet

    Institute of Scientific and Technical Information of China (English)

    HE Jing-feng; ZHAO Yue-min; HE Ya-qun; LUO Zhen-fu; DUAN Chen-long

    2015-01-01

    The separation characteristic of raw coal from Luoyang mining area, China, was investigated by applying a dry coal beneficiation flowsheet with the dense medium gas-solid fluidized bed as main separating equipment. The experimental and simulation results indicate that the dense medium gas-solid fluidized bed can provide uniform distribution and stable fluctuation of bed densities at various heights. Two types of different separating approaches were compared using the dry coal beneficiation flowsheet. Compared with obtaining cleaning coal in the first stage of the flowsheet, a higher yield of the cleaning coal and better separation efficiency can be achieved when discharging gangue in the first stage. Finally, the results indicate that 64.86% pure cleaning coal with an ash content of 11.77% and 13.53% middlings were obtained, and 21.61% gangue was removed in two successive separation stages with the probable errors of 0.05 and 0.07 g/cm3, respectively.

  9. Formic Acid Free Flowsheet Development To Eliminate Catalytic Hydrogen Generation In The Defense Waste Processing

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, Dan P.; Stone, Michael E.; Newell, J. David; Fellinger, Terri L.; Bricker, Jonathan M.

    2012-09-14

    The Defense Waste Processing Facility (DWPF) processes legacy nuclear waste generated at the Savannah River Site (SRS) during production of plutonium and tritium demanded by the Cold War. The nuclear waste is first treated via a complex sequence of controlled chemical reactions and then vitrified into a borosilicate glass form and poured into stainless steel canisters. Converting the nuclear waste into borosilicate glass canisters is a safe, effective way to reduce the volume of the waste and stabilize the radionuclides. Testing was initiated to determine whether the elimination of formic acid from the DWPF's chemical processing flowsheet would eliminate catalytic hydrogen generation. Historically, hydrogen is generated in chemical processing of alkaline High Level Waste sludge in DWPF. In current processing, sludge is combined with nitric and formic acid to neutralize the waste, reduce mercury and manganese, destroy nitrite, and modify (thin) the slurry rheology. The noble metal catalyzed formic acid decomposition produces hydrogen and carbon dioxide. Elimination of formic acid by replacement with glycolic acid has the potential to eliminate the production of catalytic hydrogen. Flowsheet testing was performed to develop the nitric-glycolic acid flowsheet as an alternative to the nitric-formic flowsheet currently being processed at the DWPF. This new flowsheet has shown that mercury can be reduced and removed by steam stripping in DWPF with no catalytic hydrogen generation. All processing objectives were also met, including greatly reducing the Slurry Mix Evaporator (SME) product yield stress as compared to the baseline nitric/formic flowsheet. Ten DWPF tests were performed with nonradioactive simulants designed to cover a broad compositional range. No hydrogen was generated in testing without formic acid.

  10. A methodology for constructing the calculation model of scientific spreadsheets

    OpenAIRE

    Vos, de, Ans; Wielemaker, J.; Schreiber, G.; Wielinga, B.; Top, J.L.

    2015-01-01

    Spreadsheets models are frequently used by scientists to analyze research data. These models are typically described in a paper or a report, which serves as single source of information on the underlying research project. As the calculation workflow in these models is not made explicit, readers are not able to fully understand how the research results are calculated, and trace them back to the underlying spreadsheets. This paper proposes a methodology for semi-automatically deriving the calcu...

  11. Modeling huge sound sources in a room acoustical calculation program

    DEFF Research Database (Denmark)

    Christensen, Claus Lynge

    1999-01-01

    A room acoustical model capable of modeling point sources, line sources, and surface sources is presented. Line and surface sources are modeled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces of the room. Point sources are modeled using a hybrid calculation...... method combining this ray-tracing method with image source modeling. With these three source types it is possible to model huge and complex sound sources in industrial environments. Compared to a calculation with only point sources, the use of extended sound sources is shown to improve the agreement...

  12. Mercury Phase II Study - Mercury Behavior in Salt Processing Flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Jain, V. [Savannah River Remediation, LLC., Aiken, SC (United States); Shah, H. [Savannah River Remediation, LLC., Aiken, SC (United States). Sludge and Salt Planning; Bannochie, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Wilmarth, W. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-07-25

    Mercury (Hg) in the Savannah River Site Liquid Waste System (LWS) originated from decades of canyon processing where it was used as a catalyst for dissolving the aluminum cladding of reactor fuel. Approximately 60 metric tons of mercury is currently present throughout the LWS. Mercury has long been a consideration in the LWS, from both hazard and processing perspectives. In February 2015, a Mercury Program Team was established at the request of the Department of Energy to develop a comprehensive action plan for long term management and removal of mercury. Evaluation was focused in two Phases. Phase I activities assessed the Liquid Waste inventory and chemical processing behavior using a system by system review methodology and determined the speciation of the different mercury forms (Hg+, Hg++, elemental Hg, organomercury, and soluble versus insoluble mercury) within the LWS. The evaluation of the mercury behavior in the salt processing flowsheet indicates: • In the assembled Salt Batches 7, 8 and 9 in Tank 21, the total mercury is mostly soluble with methylmercury (MHg) contributing over 50% of the total mercury. Based on the analyses of samples from 2H Evaporator feed and drop tanks (Tanks 38/43), the source of MHg in Salt Batches 7, 8 and 9 can be attributed to the 2H evaporator concentrate used in assembling the salt batches. The 2H Evaporator is used to evaporate DWPF recycle water. • Comparison of data between Tank 21/49, Salt Solution Feed Tank (SSFT), Decontaminated Salt Solution Hold Tank (DSSHT), and Tank 50 samples suggests that the total mercury as well as speciated forms in the assembled salt batches in Tanks 21/49 pass through the Actinide Removal Process (ARP) / Modular Caustic Side Solvent Extraction Unit (MCU) process to Tank 50 with no significant change in the mercury chemistry. • In Tank 50, Decontaminated Salt Solution (DSS) from ARP/MCU is the major contributor to the total mercury including MHg. More information can be found about what

  13. Modeling Large sound sources in a room acoustical calculation program

    DEFF Research Database (Denmark)

    Christensen, Claus Lynge

    1999-01-01

    A room acoustical model capable of modelling point, line and surface sources is presented. Line and surface sources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room. Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image source modelling. With these three source types, it is possible to model large and complex sound sources in workrooms....

  14. Modeling Large sound sources in a room acoustical calculation program

    DEFF Research Database (Denmark)

    Christensen, Claus Lynge

    1999-01-01

    A room acoustical model capable of modelling point, line and surface sources is presented. Line and surface sources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room. Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image source modelling. With these three source types, it is possible to model large and complex sound sources in workrooms....

  15. Exploration geophysics calculator programs for use on Hewlett-Packard models 67 and 97 programmable calculators

    Science.gov (United States)

    Campbell, David L.; Watts, Raymond D.

    1978-01-01

    Program listing, instructions, and example problems are given for 12 programs for the interpretation of geophysical data, for use on Hewlett-Packard models 67 and 97 programmable hand-held calculators. These are (1) gravity anomaly over 2D prism with = 9 vertices--Talwani method; (2) magnetic anomaly (?T, ?V, or ?H) over 2D prism with = 8 vertices?Talwani method; (3) total-field magnetic anomaly profile over thick sheet/thin dike; (4) single dipping seismic refractor--interpretation and design; (5) = 4 dipping seismic refractors--interpretation; (6) = 4 dipping seismic refractors?design; (7) vertical electrical sounding over = 10 horizontal layers--Schlumberger or Wenner forward calculation; (8) vertical electric sounding: Dar Zarrouk calculations; (9) magnetotelluric planewave apparent conductivity and phase angle over = 9 horizontal layers--forward calculation; (10) petrophysics: a.c. electrical parameters; (11) petrophysics: elastic constants; (12) digital convolution with = 10-1ength filter.

  16. Innovative Product Design Based on Customer Requirement Weight Calculation Model

    Institute of Scientific and Technical Information of China (English)

    Chen-Guang Guo; Yong-Xian Liu; Shou-Ming Hou; Wei Wang

    2010-01-01

    In the processes of product innovation and design, it is important for the designers to find and capture customer's focus through customer requirement weight calculation and ranking. Based on the fuzzy set theory and Euclidean space distance, this paper puts forward a method for customer requirement weight calculation called Euclidean space distances weighting ranking method. This method is used in the fuzzy analytic hierarchy process that satisfies the additive consistent fuzzy matrix. A model for the weight calculation steps is constructed;meanwhile, a product innovation design module on the basis of the customer requirement weight calculation model is developed. Finally, combined with the instance of titanium sponge production, the customer requirement weight calculation model is validated. By the innovation design module, the structure of the titanium sponge reactor has been improved and made innovative.

  17. Calculation of Al-Zn diagram from central atoms model

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    A slightly modified central atoms model was proposed. The probabilities of various clusters with the central atoms and their nearest neighboring shells can be calculated neglecting the assumption of the param eter of energy in the central atoms model in proportion to the number of other atoms i (referred with the central atom). A parameter Pα is proposed in this model, which equals to reciprocal of activity coefficient of a component, therefore, the new model can be understood easily. By this model, the Al-Zn phase diagram and its thermodynamic properties were calculated, the results coincide with the experimental data.

  18. New Calculations in Dirac Gaugino Models: Operators, Expansions, and Effects

    CERN Document Server

    Carpenter, Linda M

    2015-01-01

    In this work we calculate important one loop SUSY-breaking parameters in models with Dirac gauginos, which are implied by the existence of heavy messenger fields. We find that these SUSY-breaking effects are all related by a small number of parameters, thus the general theory is tightly predictive. In order to make the most accurate analyses of one loop effects, we introduce calculations using an expansion in SUSY breaking messenger mass, rather than relying on postulating the forms of effective operators. We use this expansion to calculate one loop contributions to gaugino masses, non-holomorphic SM adjoint masses, new A-like and B-like terms, and linear terms. We also test the Higgs potential in such models, and calculate one loop contributions to the Higgs mass in certain limits of R-symmetric models, finding a very large contribution in many regions of the $\\mu$-less MSSM, where Higgs fields couple to standard model adjoint fields.

  19. Modeling and Calculator Tools for State and Local Transportation Resources

    Science.gov (United States)

    Air quality models, calculators, guidance and strategies are offered for estimating and projecting vehicle air pollution, including ozone or smog-forming pollutants, particulate matter and other emissions that pose public health and air quality concerns.

  20. Modelling Large sound sources in a room acoustical calculation program

    DEFF Research Database (Denmark)

    Christensen, Claus Lynge

    1999-01-01

    A room acoustical model capable of modelling point, line and surface sources is presented. Line and surfacesources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room.Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image sourcemodelling. With these three source types, it is possible to model large and complex sound sources in workrooms....

  1. Modelling Large sound sources in a room acoustical calculation program

    DEFF Research Database (Denmark)

    Christensen, Claus Lynge

    1999-01-01

    A room acoustical model capable of modelling point, line and surface sources is presented. Line and surfacesources are modelled using a special ray-tracing algorithm detecting the radiation pattern of the surfaces in the room.Point sources are modelled using a hybrid calculation method combining...... this ray-tracing method with Image sourcemodelling. With these three source types, it is possible to model large and complex sound sources in workrooms....

  2. COMPARISON BETWEEN MODELS FOR CALCULATION OF INDUSTRIAL HOT ROLLING LOADS

    OpenAIRE

    Antonio Augusto Gorni; Marcos Roberto Soares da Silva

    2012-01-01

    An evaluation is made about the precision of hot strip rolling mill loads at the F1 stand calculated according to the theoretical models of Orowan, Sims, Alexander-Ford, Orowan-Pascoe, Ekelund and Tselikov in comparison to real values got for carbon-manganese steels. In the deterministic approach, without any fit of the calculated values to real data, Orowan, Sims and Alexander-Models show best levels of precision, as expected from the information got in the literature. However, i...

  3. Calculation of Thermodynamic Parameters for Freundlich and Temkin Isotherm Models

    Institute of Scientific and Technical Information of China (English)

    ZHANGZENGQIANG; ZHANGYIPING; 等

    1999-01-01

    Derivation of the Freundlich and Temkin isotherm models from the kinetic adsorption/desorption equations was carried out to calculate their thermodynamic equilibrium constants.The calculation formulase of three thermodynamic parameters,the standard molar Gibbs free energy change,the standard molar enthalpy change and the standard molar entropy change,of isothermal adsorption processes for Freundlich and Temkin isotherm models were deduced according to the relationship between the thermodynamic equilibrium constants and the temperature.

  4. Effective UV radiation from model calculations and measurements

    Science.gov (United States)

    Feister, Uwe; Grewe, Rolf

    1994-01-01

    Model calculations have been made to simulate the effect of atmospheric ozone and geographical as well as meteorological parameters on solar UV radiation reaching the ground. Total ozone values as measured by Dobson spectrophotometer and Brewer spectrometer as well as turbidity were used as input to the model calculation. The performance of the model was tested by spectroradiometric measurements of solar global UV radiation at Potsdam. There are small differences that can be explained by the uncertainty of the measurements, by the uncertainty of input data to the model and by the uncertainty of the radiative transfer algorithms of the model itself. Some effects of solar radiation to the biosphere and to air chemistry are discussed. Model calculations and spectroradiometric measurements can be used to study variations of the effective radiation in space in space time. The comparability of action spectra and their uncertainties are also addressed.

  5. COMPARISON BETWEEN MODELS FOR CALCULATION OF INDUSTRIAL HOT ROLLING LOADS

    Directory of Open Access Journals (Sweden)

    Antonio Augusto Gorni

    2012-09-01

    Full Text Available An evaluation is made about the precision of hot strip rolling mill loads at the F1 stand calculated according to the theoretical models of Orowan, Sims, Alexander-Ford, Orowan-Pascoe, Ekelund and Tselikov in comparison to real values got for carbon-manganese steels. In the deterministic approach, without any fit of the calculated values to real data, Orowan, Sims and Alexander-Models show best levels of precision, as expected from the information got in the literature. However, in the semi-empirical approach, after a linear fit between calculated values and real data, Tselikov and Ekelund models show better adequacy to the industrial data, a fact that can be attributed to more significant errors occurring in the sub-models of temperature, tribology and hot strength than in the rolling load models. For its turn, neural network models show the best levels of precision which make very attractive the adoption of this approach.

  6. Study on neural network model for calculating subsidence factor

    Institute of Scientific and Technical Information of China (English)

    GUO Wen-bing; ZHANG Jie

    2007-01-01

    The major factors influencing subsidence factor were comprehensively analyzed. Then the artificial neural network model for calculating subsidence factor was set up with the theory of artificial neural network (ANN). A large amount of data from observation stations in China was collected and used as learning and training samples to train and test the artificial neural network model. The calculated results of the ANN model and the observed values were compared and analyzed in this paper. The results demonstrate that many factors can be considered in this model and the result is more precise and closer to observed values to calculate the subsidence factor by the ANN model. It can satisfy the need of engineering.

  7. Prioritized List of Research Needs to support MRWFD Case Study Flowsheet Advancement

    Energy Technology Data Exchange (ETDEWEB)

    Law, Jack Douglas [Idaho National Lab. (INL), Idaho Falls, ID (United States); Soelberg, Nicholas Ray [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-06-17

    In FY-13, a case study evaluation was performed of full recycle technologies for both the processing of light-water reactor (LWR) used nuclear fuels as well as fast reactor (FR) fuel in the full recycle option. This effort focused on the identification of the case study processes and the initial preparation of material balance flowsheets for the identified technologies. In identifying the case study flowsheets, it was decided that two cases would be developed: one which identifies the flowsheet as currently developed and another near-term target flowsheet which identifies the flowsheet as envisioned within two years, pending the results of ongoing research. The case study focus is on homogeneous aqueous recycle of the U/TRU resulting from the processing of LWR fuel as feed for metal fuel fabrication. The metal fuel is utilized in a sodium-cooled fast reactor, and the used fast reactor fuel is processed using electrochemical separations. The recovered U/TRU from electrochemical separations is recycled to fuel fabrication and the fast reactor. Waste streams from the aqueous and electrochemical processing are treated and prepared for disposition. Off-gas from the separations and waste processing are also treated. As part of the FY-13 effort, preliminary process unknowns and research needs to advance the near-term target flowsheets were identified. In FY-14, these research needs were updated, expanded and prioritized. This report again updates the prioritized list of research needs based upon results to date in FY-15. The research needs are listed for each of the main portions of the flowsheet: 1) Aqueous headend, 2) Headend tritium pretreatment off-gas, 3) Aqueous U/Pu/Np recovery, 4) Aqueous TRU product solidification, 5) Aqueous actinide/lanthanide separation, 6) Aqueous off-gas treatment, 7) Aqueous HLW management, 8) Treatment of aqueous process wastes, 9) E-chem actinide separations, 10) E-chem off-gas, 11) E-chem HLW management. The identified research needs

  8. A MODEL OF FUZZY CALCULATION OF THE CONSTUCTION COST

    Institute of Scientific and Technical Information of China (English)

    邵良杉; 叶景楼; 李东

    1998-01-01

    An overview of the delelopment of approaches to construction cost and price forcasting since the 1950's is given. First, second and third generation models can be identified, but they all have shortcomings. This paper puts forward a new model, fuzzy calculation model, based on lots of data of the finished projects. Through actual application, it is proved that the model is accurate and quick in calcalation of construction.

  9. Modeling of overhead transmission lines for lightning overvoltage calculations

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Velasco, J.A.; Castro-Aranda, F.

    2010-10-15

    This article discussed the modelling of overhead transmission lines for lightning overvoltage calculations. Such a model must include those parts of the line that get involved when a lightning return stroke hits a wire or a tower and that have some influence on the voltage developed across insulator strings. Modelling guidelines differ depending on whether the goal is to estimate overvoltages or to determine arrester energy stresses. Modelling guidelines were summarized for each component, including shield wires and phase conductors; transmission line towers; insulators; phase voltages at the instant lightning hits the line; surge arresters; and the lightning stroke. The applied Monte Carlo procedure was summarized. For line span models, a constant-parameter model generally suffices when the goal is to calculate overvoltages across insulators or to obtain the flashover rate, but a frequency-dependent parameter model is necessary to estimate the energy discharged by arresters. The model selected for representing towers can have some influence on both flashover rates and arrester energy stresses. The representation of footing impedances is critical for calculating overvoltages and arrester energy stresses, but different modelling techniques produce significantly different results. The models are limited in that the corona effect is not included in the line models, the voltages induced by the electric and magnetic fields of lightning channels to shield wires and phase conductors are neglected, and the footing models are too simple, but they are nonetheless realistic approaches for simulating lightning effects. 2 tabs., 9 figs.

  10. Sludge Batch 4 Simulant Flowsheet Studies with ARP and MCU: Impact of MCU Organics

    Energy Technology Data Exchange (ETDEWEB)

    Baich, M. A.; Herman, C. C.; Eibling, R. E.; Williams, M. F.; Smith, F. G.

    2005-07-01

    Two facilities for treating the salt currently being stored in the High Level Waste (HLW) tanks are currently planned to begin operations during the processing of Sludge Batch 4 (SB4). The Immobilization Technology Section (ITS) of the Savannah River National Laboratory (SRNL) was requested by the Defense Waste Processing Facility (DWPF) via Technical Task Request (TTR) HLW/DWPF/TTR-2004-0031 (Washburn, 2004) to evaluate the impacts on DWPF processing for streams from the Actinide Removal Process (ARP) and the Modular Caustic Side Solvent Side Extraction (CSSX) Unit (MCU). In particular, the TTR requests SRNL to validate the existing process flowsheet and establish a coupled operations flowsheet for use with SB4. The flowsheet runs are required so an evaluation of potential chemical processing issues, quantification of the potential hydrogen generation rates, and estimation of the required acid stoichiometry can be made. Previous testing (Baich et. al., 2003) was performed for incorporating ARP/MST in Sludge Batch 3 (SB3) and recommendations were made to DWPF on possible flowsheet options. However, since that time, some changes have occurred to the ARP facility processing strategy, and material balances have been revised (Subosits, 2004). Thus, testing with updated compositions was necessary. Since the MCU is a new design and project, no CPC flowsheet studies have been performed for this stream. This testing will validate the previously recommended ARP stream addition methods based on the new information and based on the need to also incorporate the MCU stream. The basic principle of solvent extraction is to use a sparingly soluble diluent material that carries an extractant that will complex with the cesium ions in the caustic HLW solution. The decontaminated aqueous stream (raffinate) is then sent to Saltstone for disposal. The cesium contained in the organic phase (solvent) can then be stripped into an aqueous phase ready for transfer to the DWPF. The solvent is

  11. batman: BAsic Transit Model cAlculatioN in Python

    Science.gov (United States)

    Kreidberg, Laura

    2015-11-01

    I introduce batman, a Python package for modeling exoplanet transit light curves. The batman package supports calculation of light curves for any radially symmetric stellar limb darkening law, using a new integration algorithm for models that cannot be quickly calculated analytically. The code uses C extension modules to speed up model calculation and is parallelized with OpenMP. For a typical light curve with 100 data points in transit, batman can calculate one million quadratic limb-darkened models in 30 seconds with a single 1.7 GHz Intel Core i5 processor. The same calculation takes seven minutes using the four-parameter nonlinear limb darkening model (computed to 1 ppm accuracy). Maximum truncation error for integrated models is an input parameter that can be set as low as 0.001 ppm, ensuring that the community is prepared for the precise transit light curves we anticipate measuring with upcoming facilities. The batman package is open source and publicly available at https://github.com/lkreidberg/batman .

  12. batman: BAsic Transit Model cAlculatioN in Python

    CERN Document Server

    Kreidberg, Laura

    2015-01-01

    I introduce batman, a Python package for modeling exoplanet transit light curves. The batman package supports calculation of light curves for any radially symmetric stellar limb darkening law, using a new integration algorithm for models that cannot be quickly calculated analytically. The code uses C extension modules to speed up model calculation and is parallelized with OpenMP. For a typical light curve with 100 data points in transit, batman can calculate one million quadratic limb-darkened models in 30 seconds with a single 1.7 GHz Intel Core i5 processor. The same calculation takes seven minutes using the four-parameter nonlinear limb darkening model (computed to 1 ppm accuracy). Maximum truncation error for integrated models is an input parameter that can be set as low as 0.001 ppm, ensuring that the community is prepared for the precise transit light curves we anticipate measuring with upcoming facilities. The batman package is open source and publicly available at https://github.com/lkreidberg/batman.

  13. Red Giant Oscillations: Stellar Models and Mode Frequency Calculations

    DEFF Research Database (Denmark)

    Jendreieck, A.; Weiss, A.; Aguirre, Victor Silva

    2012-01-01

    We present preliminary results on modelling KIC 7693833, the so far most metal-poor red-giant star observed by {\\it Kepler}. From time series spanning several months, global oscillation parameters and individual frequencies were obtained and compared to theoretical calculations. Evolution models ......_\\odot$ in radius and of about 2.5 Gyr in age....

  14. Statistical Model Calculations for (n,γ Reactions

    Directory of Open Access Journals (Sweden)

    Beard Mary

    2015-01-01

    Full Text Available Hauser-Feshbach (HF cross sections are of enormous importance for a wide range of applications, from waste transmutation and nuclear technologies, to medical applications, and nuclear astrophysics. It is a well-observed result that different nuclear input models sensitively affect HF cross section calculations. Less well known however are the effects on calculations originating from model-specific implementation details (such as level density parameter, matching energy, back-shift and giant dipole parameters, as well as effects from non-model aspects, such as experimental data truncation and transmission function energy binning. To investigate the effects or these various aspects, Maxwellian-averaged neutron capture cross sections have been calculated for approximately 340 nuclei. The relative effects of these model details will be discussed.

  15. Calculating osmotic pressure according to nonelectrolyte Wilson nonrandom factor model.

    Science.gov (United States)

    Li, Hui; Zhan, Tingting; Zhan, Xiancheng; Wang, Xiaolan; Tan, Xiaoying; Guo, Yiping; Li, Chengrong

    2014-08-01

    Abstract The osmotic pressure of NaCl solutions was determined by the air humidity in equilibrium (AHE) method. The relationship between the osmotic pressure and the concentration was explored theoretically, and the osmotic pressure was calculated according to the nonelectrolyte Wilson nonrandom factor (N-Wilson-NRF) model from the concentration. The results indicate that the calculated osmotic pressure is comparable to the measured one.

  16. Theoretical Model Calculation for d + 8Li Reaction

    Institute of Scientific and Technical Information of China (English)

    HAN Yin-Lu; GUO Hai-Rui; ZHANG Yue; ZHANG Jing-Shang

    2008-01-01

    Based on the theoretical models for light nuclei, the calculations of reaction cross sections and the angular distributions for d+8Li reaction are performed. Since all of the particle emissions are from the compound nucleus to the discrete levels, the angular momentum coupling effect in pre-equilibrium mechanism is taken into account. The three-body break-up process and the recoil effect are involved. The theoretical calculated results are compared to existing experimental data.

  17. Adherence of Model Molecules to Silica Surfaces: First Principle Calculations

    Science.gov (United States)

    Nuñez, Matías; Prado, Miguel Oscar

    The adherence of "model molecules" methylene blue and eosine Y ("positive" and "negatively" charged respectively) to crystal SiO2 surfaces is studied from first principle calculations at the DFT level. Adsorption energies are calculated which follow the experimental threads obtained elsewhere (Rivera et al., 2013). We study the quantum nature of the electronic charge transfer between the surface and the molecules, showing the localized and delocalized patterns associated to the repulsive and attractive case respectively.

  18. Calculation of extreme wind atlases using mesoscale modeling. Final report

    DEFF Research Database (Denmark)

    Larsén, Xiaoli Guo; Badger, Jake

    This is the final report of the project PSO-10240 "Calculation of extreme wind atlases using mesoscale modeling". The overall objective is to improve the estimation of extreme winds by developing and applying new methodologies to confront the many weaknesses in the current methodologies...... as explained in Section 2. The focus has been put on developing a number of new methodologies through numerical modeling and statistical modeling....

  19. Millimeter wave imaging system modeling: spatial frequency domain calculation versus spatial domain calculation.

    Science.gov (United States)

    Qi, Feng; Tavakol, Vahid; Ocket, Ilja; Xu, Peng; Schreurs, Dominique; Wang, Jinkuan; Nauwelaers, Bart

    2010-01-01

    Active millimeter wave imaging systems have become a promising candidate for indoor security applications and industrial inspection. However, there is a lack of simulation tools at the system level. We introduce and evaluate two modeling approaches that are applied to active millimeter wave imaging systems. The first approach originates in Fourier optics and concerns the calculation in the spatial frequency domain. The second approach is based on wave propagation and corresponds to calculation in the spatial domain. We compare the two approaches in the case of both rough and smooth objects and point out that the spatial frequency domain calculation may suffer from a large error in amplitude of 50% in the case of rough objects. The comparison demonstrates that the concepts of point-spread function and f-number should be applied with careful consideration in coherent millimeter wave imaging systems. In the case of indoor applications, the near-field effect should be considered, and this is included in the spatial domain calculation.

  20. Precipitates/Salts Model Calculations for Various Drift Temperature Environments

    Energy Technology Data Exchange (ETDEWEB)

    P. Marnier

    2001-12-20

    The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation within a repository drift. This work is developed and documented using procedure AP-3.12Q, Calculations, in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The primary objective of this calculation is to predict the effects of evaporation on the abstracted water compositions established in ''EBS Incoming Water and Gas Composition Abstraction Calculations for Different Drift Temperature Environments'' (BSC 2001c). A secondary objective is to predict evaporation effects on observed Yucca Mountain waters for subsequent cement interaction calculations (BSC 2001d). The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b).

  1. A Calculation Model for Corrosion Cracking in RC Structures

    Institute of Scientific and Technical Information of China (English)

    Xu Gang; Wei Jun; Zhang Keqiang; Zhou Xiwu

    2007-01-01

    A novel calculation model is proposed aiming at the problem of concrete cover cracking induced by reinforcement corrosion. In this article, the relationship between the corrosion depth of the bar and the thickness of the rust layer is established. By deducing the radial displacement expression of concrete, the formula for corrosion depth and corrosion pressure before cracking is proposed. The crack depth of cover in accordance with the maximum corrosion pressure is deduced; furthermore, the corrosion depth and corrosion pressure at the cracking time are obtained. Finally, the theoretical model is validated by several experiments, and the calculated values agree well with the experiment results.

  2. Recent Advances in Shell Evolution with Shell-Model Calculations

    CERN Document Server

    Utsuno, Yutaka; Tsunoda, Yusuke; Shimizu, Noritaka; Honma, Michio; Togashi, Tomoaki; Mizusaki, Takahiro

    2014-01-01

    Shell evolution in exotic nuclei is investigated with large-scale shell-model calculations. After presenting that the central and tensor forces produce distinctive ways of shell evolution, we show several recent results: (i) evolution of single-particle-like levels in antimony and cupper isotopes, (ii) shape coexistence in nickel isotopes understood in terms of configuration-dependent shell structure, and (iii) prediction of the evolution of the recently established $N=34$ magic number towards smaller proton numbers. In any case, large-scale shell-model calculations play indispensable roles in describing the interplay between single-particle character and correlation.

  3. Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)

    CERN Document Server

    McKemmish, Laura K; Tennyson, Jonathan

    2016-01-01

    Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO are produced. This data forms the basis of a new VO line list considering 13 different electronic states and containing over 277 million transitions. Open shell transition, metal diatomics are challenging species to model through ab initio quantum mechanics due to the large number of low-lying electronic states, significant spin-orbit coupling and strong static and dynamic electron correlation. Multi-reference configuration interaction methodologies using orbitals from a complete active space self-consistent-field (CASSCF) calculation are the standard technique for these systems. We use different state-specific or minimal-state CASSCF orbitals for each electronic state to maximise the calculation accuracy. The off-diagonal dipole moment controls the intensity...

  4. Comparison of Calculation Models for Bucket Foundation in Sand

    DEFF Research Database (Denmark)

    Vaitkunaite, Evelina; Molina, Salvador Devant; Ibsen, Lars Bo

    The possibility of fast and rather precise preliminary offshore foundation design is desirable. The ultimate limit state of bucket foundation is investigated using three different geotechnical calculation tools: [Ibsen 2001] an analytical method, LimitState:GEO and Plaxis 3D. The study has focused...... on resultant bearing capacity of variously embedded foundation in sand. The 2D models, [Ibsen 2001] and LimitState:GEO can be used for the preliminary design because they are fast and result in a rather similar bearing capacity calculation compared with the finite element models of Plaxis 3D. The 2D models...... and their results are compared to the finite element model in Plaxis 3D in this article....

  5. Comparison of the performance of net radiation calculation models

    DEFF Research Database (Denmark)

    Kjærsgaard, Jeppe Hvelplund; Cuenca, R H; Martinez-Cob, A

    2009-01-01

    values of net radiation were calculated using three net outgoing long-wave radiation models and compared to measured values. Four meteorological datasets representing two climate regimes, a sub-humid, high-latitude environment and a semi-arid mid-latitude environment, were used to test the models...... meteorological input data is limited. Model predictions were found to have a higher bias and scatter when using summed calculated hourly time steps compared to using daily input data.......Daily values of net radiation are used in many applications of crop-growth modeling and agricultural water management. Measurements of net radiation are not part of the routine measurement program at many weather stations and are commonly estimated based on other meteorological parameters. Daily...

  6. Bases, Assumptions, and Results of the Flowsheet Calculations for the Decision Phase Salt Disposition Alternatives

    Energy Technology Data Exchange (ETDEWEB)

    Elder, H.H.

    2001-07-11

    The HLW salt waste (salt cake and supernate) now stored at the SRS must be treated to remove insoluble sludge solids and reduce the soluble concentration of radioactive cesium radioactive strontium and transuranic contaminants (principally Pu and Np). These treatments will enable the salt solution to be processed for disposal as saltstone, a solid low-level waste.

  7. Bases, Assumptions, and Results of the Flowsheet Calculations for the Decision Phase Salt Disposition Alternatives

    Energy Technology Data Exchange (ETDEWEB)

    Dimenna, R.A.; Jacobs, R.A.; Taylor, G.A.; Durate, O.E.; Paul, P.K.; Elder, H.H.; Pike, J.A.; Fowler, J.R.; Rutland, P.L.; Gregory, M.V.; Smith III, F.G.; Hang, T.; Subosits, S.G.; Campbell, S.G.

    2001-03-26

    The High Level Waste (HLW) Salt Disposition Systems Engineering Team was formed on March 13, 1998, and chartered to identify options, evaluate alternatives, and recommend a selected alternative(s) for processing HLW salt to a permitted wasteform. This requirement arises because the existing In-Tank Precipitation process at the Savannah River Site, as currently configured, cannot simultaneously meet the HLW production and Authorization Basis safety requirements. This engineering study was performed in four phases. This document provides the technical bases, assumptions, and results of this engineering study.

  8. New calculations in Dirac gaugino models: operators, expansions, and effects

    Science.gov (United States)

    Carpenter, Linda M.; Goodman, Jessica

    2015-07-01

    In this work we calculate important one loop SUSY-breaking parameters in models with Dirac gauginos, which are implied by the existence of heavy messenger fields. We find that these SUSY-breaking effects are all related by a small number of parameters, thus the general theory is tightly predictive. In order to make the most accurate analyses of one loop effects, we introduce calculations using an expansion in SUSY breaking messenger mass, rather than relying on postulating the forms of effective operators. We use this expansion to calculate one loop contributions to gaugino masses, non-holomorphic SM adjoint masses, new A-like and B-like terms, and linear terms. We also test the Higgs potential in such models, and calculate one loop contributions to the Higgs mass in certain limits of R-symmetric models, finding a very large contribution in many regions of the [InlineMediaObject not available: see fulltext.], where Higgs fields couple to standard model adjoint fields.

  9. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    2004-01-01

    framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....

  10. The role of hand calculations in ground water flow modeling.

    Science.gov (United States)

    Haitjema, Henk

    2006-01-01

    Most ground water modeling courses focus on the use of computer models and pay little or no attention to traditional analytic solutions to ground water flow problems. This shift in education seems logical. Why waste time to learn about the method of images, or why study analytic solutions to one-dimensional or radial flow problems? Computer models solve much more realistic problems and offer sophisticated graphical output, such as contour plots of potentiometric levels and ground water path lines. However, analytic solutions to elementary ground water flow problems do have something to offer over computer models: insight. For instance, an analytic one-dimensional or radial flow solution, in terms of a mathematical expression, may reveal which parameters affect the success of calibrating a computer model and what to expect when changing parameter values. Similarly, solutions for periodic forcing of one-dimensional or radial flow systems have resulted in a simple decision criterion to assess whether or not transient flow modeling is needed. Basic water balance calculations may offer a useful check on computer-generated capture zones for wellhead protection or aquifer remediation. An easily calculated "characteristic leakage length" provides critical insight into surface water and ground water interactions and flow in multi-aquifer systems. The list goes on. Familiarity with elementary analytic solutions and the capability of performing some simple hand calculations can promote appropriate (computer) modeling techniques, avoids unnecessary complexity, improves reliability, and is likely to save time and money. Training in basic hand calculations should be an important part of the curriculum of ground water modeling courses.

  11. Microscopic Shell Model Calculations for the Fluorine Isotopes

    Science.gov (United States)

    Barrett, Bruce R.; Dikmen, Erdal; Maris, Pieter; Vary, James P.; Shirokov, Andrey M.

    2015-10-01

    Using a formalism based on the No Core Shell Model (NCSM), we have determined miscroscopically the core and single-particle energies and the effective two-body interactions that are the input to standard shell model (SSM) calculations. The basic idea is to perform a succession of a Okubo-Lee-Suzuki (OLS) transformation, a NCSM calculation, and a second OLS transformation to a further reduced space, such as the sd-shell, which allows the separation of the many-body matrix elements into an ``inert'' core part plus a few valence-nucleons calculation. In the present investigation we use this technique to calculate the properties of the nuclides in the Fluorine isotopic chain, using the JISP16 nucleon-nucleon interaction. The obtained SSM input, along with the results of the SSM calculations for the Fluorine isotopes, will be presented. This work supported in part by TUBITAK-BIDEB, the US DOE, the US NSF, NERSC, and the Russian Ministry of Education and Science.

  12. Shell-model calculations of nuclei around mass 130

    Science.gov (United States)

    Teruya, E.; Yoshinaga, N.; Higashiyama, K.; Odahara, A.

    2015-09-01

    Shell-model calculations are performed for even-even, odd-mass, and doubly-odd nuclei of Sn, Sb, Te, I, Xe, Cs, and Ba isotopes around mass 130 using the single-particle space made up of valence nucleons occupying the 0 g7 /2 ,1 d5 /2 ,2 s1 /2 ,0 h11 /2 , and 1 d3 /2 orbitals. The calculated energies and electromagnetic transitions are compared with the experimental data. In addition, several typical isomers in this region are investigated.

  13. Particle-rotor-model calculations in 125I

    Indian Academy of Sciences (India)

    Hariprakash Sharma; B Sethi; P Banerjee; Ranjana Goswami; R K Bhandari; Jahan Singh

    2001-07-01

    Recent experimental data on 125I has revealed several interesting structural features. These include the observation of a three quasiparticle band, prolate and oblate deformed bands, signature inversion in the yrast positive-parity band and identification of the unfavoured ℎ11/2 band showing very large signature splitting. In the present work, particle-rotor-model calculations have been performed for the ℎ11/2 band, using an axially symmetric deformed Nilsson potential. The calculations reproduce the experimental results well and predict a moderate prolate quadrupole deformation of about 0.2 for the band.

  14. ORNL review of TRUEX flowsheet proposed for deployment at the Rockwell Hanford Plutonium Finishing Plant

    Energy Technology Data Exchange (ETDEWEB)

    Bond, W.D.; Bell, J.T.; Campbell, D.O.; Collins, E.D.

    1987-03-01

    The Transuranium Extraction (TRUEX) process will be installed at the Rockwell Hanford Operations (RHO) Plutonium Finishing Plant (PFP). The purposes are to process the PFP waste to recover the plutonium, to isolate the americium, and to have the remaining waste converted to a non-TRU waste. Rockwell requested that ORNL provide an outside review of the process and its implementation. This review addresses the generation of the TRUEX feed, the chemical flowsheet, and the products and raffinates. It suggests that present PFP operations be modified to reduce the amount of transuranium elements that will be in the TRUEX process feed. This review also includes an assessment of the TRUEX solvent extraction flowsheet on the bases of material balance, adequate extraction and stripping stages, and solvent cleanup. The final part of the review includes results of three-party discussions (RHO, ORNL, and Argonne National Laboratory (ANL)) of some major issues.

  15. Carbon footprint calculation model for the Mexican food equivalent system

    Directory of Open Access Journals (Sweden)

    Salvador Ruiz Cerrillo

    2017-06-01

    Full Text Available Introduction: the impact environment trough the anthropogenic action has been contributed to the fast production of greenhouse gases effect (GHG, a way to estimate the quantity of these substances is the carbon footprint (CF, nowadays it does not exist enough models for the calculation of food carbon footprint. Objective: the aim of this study was to design a calculation model for the measurement of the carbon footprint on the Mexican food equivalent system. Methods: it was about a retrospective study, a bibliographic review was made with original and review articles in different specialized researchers, there were included publications in English and Spanish, also published from 2000 to 2016. Results: a reference table was proposed for the food carbon footprint calculation on the Mexican food equivalent system trough the carbon intensity indicator, which is determined by the grams of emissions equivalents of carbon dioxide (CO2 in relation with the energetic contribution of each food equivalent. Conclusion: in a conclusion manner, estimating food carbon footprint is still a challenge, mean while the calculation models proposal is important to estimate the production of GHG trough a more sustainable food system.

  16. Integration of thermodynamic insights and MINLP optimization for synthesis, design and analysis of process flowsheets

    DEFF Research Database (Denmark)

    Gani, Rafiqul; Hostrup, Martin; Kravanja, Z.

    2001-01-01

    This paper presents an integrated approach to the solution of process synthesis, design and analysis problems. Integration is achieved by combining two different process synthesis techniques, one based on thermodynamic insights and the other based on structural optimisation, together...... with a simulation engine and a properties prediction package. Process flowsheets with or without reaction blocks are considered in this paper. Results from three illustrative case studies, highlighting different features of the integrated approach, are presented. (C) 2001 Elsevier Science Ltd. All rights reserved....

  17. Actual waste demonstration of the nitric-glycolic flowsheet for sludge batch 9 qualification

    Energy Technology Data Exchange (ETDEWEB)

    Newell, D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Pareizs, J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Martino, C. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Reboul, S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Coleman, C. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Johnson, F. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-03-09

    For each sludge batch that is processed in the Defense Waste Processing Facility (DWPF), the Savannah River National Laboratory (SRNL) performs qualification testing to demonstrate that the sludge batch is processable. Based on the results of this actual-waste qualification and previous simulant studies, SRNL recommends implementation of the nitric-glycolic acid flowsheet in DWPF. Other recommendations resulting from this demonstration are reported in section 5.0.

  18. Calculation Model and Simulation of Warship Damage Probability

    Institute of Scientific and Technical Information of China (English)

    TENG Zhao-xin; ZHANG Xu; YANG Shi-xing; ZHU Xiao-ping

    2008-01-01

    The combat efficiency of mine obstacle is the focus of the present research. Based on the main effects that mine obstacle has on the target warship damage probability such as: features of mines with maneuverability, the success rate of mine-laying, the hit probability, mine reliability and action probability, a calculation model of target warship mine-encounter probability is put forward under the condition that the route selection of target warships accords with even distribution and the course of target warships accords with normal distribution. And a damage probability model of mines with maneuverability to target warships is set up, a simulation way proved the model to be a high practicality.

  19. Method for innovative synthesis-design of chemical process flowsheets

    OpenAIRE

    Kumar Tula, Anjan; Gani, Rafiqul

    2015-01-01

    Chemical process synthesis-design involve the identification of the processing route to reach a desired product from a specified set of raw materials, design of the operations involved in the processing route, the calculations of utility requirements, the calculations of waste and emission to the surrounding and many more. Different methods (knowledge-based [1], mathematical programming [2], hybrid, etc.) have been proposed and are also currently employed to solve these synthesis-design probl...

  20. Flowsheet modifications for dissolution of sand, slag, and crucible residues in the F-canyon dissolvers

    Energy Technology Data Exchange (ETDEWEB)

    Rudisill, T.S.; Karraker, D.G.; Graham, F.R.

    1997-12-01

    An initial flowsheet for the dissolution of sand, slag, and crucible (SS{ampersand}C) was developed for the F- Canyon dissolvers as an alternative to dissolution in FB-Line. In that flowsheet, the sand fines were separated from the slag chunks and crucible fragments. Those two SS{ampersand}C streams were packaged separately in mild-steel cans for dissolution in the 6.4D dissolver. Nuclear safety constraints limited the dissolver charge to approximately 350 grams of plutonium in two of the three wells of the dissolver insert and required 0.23M (molar) boron as a soluble neutron poison in the 9.3M nitric acid/0.013M fluoride dissolver solution. During the first dissolution of SS{ampersand}C fines, it became apparent that a significant amount of the plutonium charged to the 6.4D dissolver did not dissolve in the time predicted by previous laboratory experiments. The extended dissolution time was attributed to fluoride complexation by boron. An extensive research and development (R{ampersand}D) program was initiated to investigate the dissolution chemistry and the physical configuration of the dissolver insert to understand what flowsheet modifications were needed to achieve a viable dissolution process.

  1. Sludge batch 9 simulant runs using the nitric-glycolic acid flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D. P. [Savannah River Site (SRS), Aiken, SC (United States); Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States); Brandenburg, C. H. [Savannah River Site (SRS), Aiken, SC (United States); Luther, M. C. [Savannah River Site (SRS), Aiken, SC (United States); Newell, J. D. [Savannah River Site (SRS), Aiken, SC (United States); Woodham, W. H. [Savannah River Site (SRS), Aiken, SC (United States)

    2016-11-01

    Testing was completed to develop a Sludge Batch 9 (SB9) nitric-glycolic acid chemical process flowsheet for the Defense Waste Processing Facility’s (DWPF) Chemical Process Cell (CPC). CPC simulations were completed using SB9 sludge simulant, Strip Effluent Feed Tank (SEFT) simulant and Precipitate Reactor Feed Tank (PRFT) simulant. Ten sludge-only Sludge Receipt and Adjustment Tank (SRAT) cycles and four SRAT/Slurry Mix Evaporator (SME) cycles, and one actual SB9 sludge (SRAT/SME cycle) were completed. As has been demonstrated in over 100 simulations, the replacement of formic acid with glycolic acid virtually eliminates the CPC’s largest flammability hazards, hydrogen and ammonia. Recommended processing conditions are summarized in section 3.5.1. Testing demonstrated that the interim chemistry and Reduction/Oxidation (REDOX) equations are sufficient to predict the composition of DWPF SRAT product and SME product. Additional reports will finalize the chemistry and REDOX equations. Additional testing developed an antifoam strategy to minimize the hexamethyldisiloxane (HMDSO) peak at boiling, while controlling foam based on testing with simulant and actual waste. Implementation of the nitric-glycolic acid flowsheet in DWPF is recommended. This flowsheet not only eliminates the hydrogen and ammonia hazards but will lead to shorter processing times, higher elemental mercury recovery, and more concentrated SRAT and SME products. The steady pH profile is expected to provide flexibility in processing the high volume of strip effluent expected once the Salt Waste Processing Facility starts up.

  2. Characterization of radiolytically generated degradation products in the strip section of a TRUEX flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Dean R. Peterman; Lonnie G. Olson; Gary S. Groenewold; Rocklan G. McDowell; Richard D. Tillotson; Jack D. Law

    2013-08-01

    This report presents a summary of the work performed to meet the FCRD level 2 milestone M3FT-13IN0302053, “Identification of TRUEX Strip Degradation.” The INL radiolysis test loop has been used to identify radiolytically generated degradation products in the strip section of the TRUEX flowsheet. These data were used to evaluate impact of the formation of radiolytic degradation products in the strip section upon the efficacy of the TRUEX flowsheet for the recovery of trivalent actinides and lanthanides from acidic solution. The nominal composition of the TRUEX solvent used in this study is 0.2 M CMPO and 1.4 M TBP dissolved in n-dodecane and the nominal composition of the TRUEX strip solution is 1.5 M lactic acid and 0.050 M diethylenetriaminepentaacetic acid. Gamma irradiation of a mixture of TRUEX process solvent and stripping solution in the test loop does not adversely impact flowsheet performance as measured by stripping americium ratios. The observed increase in americium stripping distribution ratios with increasing absorbed dose indicates the radiolytic production of organic soluble degradation compounds.

  3. Development and Testing of an Americium/Lanthanide Separation Flowsheet Using Sodium Bismuthate

    Energy Technology Data Exchange (ETDEWEB)

    Jack Law; Bruce Mincher; Troy Garn; Mitchell Greenhalgh; Nicholas Schmitt; Veronica Rutledge

    2014-04-01

    The separation of Am from the lanthanides and curium is a key step in proposed advanced fuel cycle scenarios. The partitioning and transmutation of Am is desirable to minimize the long-term heat load of material interred in a future high-level waste repository. A separation process amenable to process scale-up remains elusive. Given only subtle chemistry differences within and between the ions of the trivalent actinide and lanthanide series this separation is challenging ; however, higher oxidation states of americium can be prepared using sodium bismuthate and separated via solvent extraction using diamylamylphosphonate (DAAP) extraction. Among the other trivalent metals only Ce is also oxidized and extracted. Due to the long-term instability of Am(VI) , the loaded organic phase is readily selectively stripped to partition the actinide to a new acidic aqueous phase. Batch extraction distribution ratio measurements were used to design a flowsheet to accomplish this separation. Additionally, crossflow filtration was investigated as a method to filter the bismuthate solids from the feed solution prior to extraction. Results of the filtration studies, flowsheet development work and flowsheet performance testing using a centrifugal contactor are detailed.

  4. HYBRID SULFUR CYCLE FLOWSHEETS FOR HYDROGEN PRODUCTION USING HIGH-TEMPERATURE GAS-COOLED REACTORS

    Energy Technology Data Exchange (ETDEWEB)

    Gorensek, M.

    2011-07-06

    Two hybrid sulfur (HyS) cycle process flowsheets intended for use with high-temperature gas-cooled reactors (HTGRs) are presented. The flowsheets were developed for the Next Generation Nuclear Plant (NGNP) program, and couple a proton exchange membrane (PEM) electrolyzer for the SO2-depolarized electrolysis step with a silicon carbide bayonet reactor for the high-temperature decomposition step. One presumes an HTGR reactor outlet temperature (ROT) of 950 C, the other 750 C. Performance was improved (over earlier flowsheets) by assuming that use of a more acid-tolerant PEM, like acid-doped poly[2,2'-(m-phenylene)-5,5'-bibenzimidazole] (PBI), instead of Nafion{reg_sign}, would allow higher anolyte acid concentrations. Lower ROT was accommodated by adding a direct contact exchange/quench column upstream from the bayonet reactor and dropping the decomposition pressure. Aspen Plus was used to develop material and energy balances. A net thermal efficiency of 44.0% to 47.6%, higher heating value basis is projected for the 950 C case, dropping to 39.9% for the 750 C case.

  5. Atmospheric neutrino flux calculation using the NRLMSISE00 atmospheric model

    CERN Document Server

    Honda, M; Kajita, T; Kasahara, K; Midorikawa, S

    2015-01-01

    In this paper, we extend the calculation of the atmospheric neutrino flux~\\cite{hkkm2004,hkkms2006,hkkm2011} to the sites in polar and tropical regions. In our earliest full 3D-calculation~\\cite{hkkm2004}, we used DPMJET-III~\\cite{dpm} for the hadronic interaction model above 5~GeV, and NUCRIN~\\cite{nucrin} below 5~GeV. We modified DPMJET-III as in Ref.~\\cite{hkkms2006} to reproduce the experimental muon spectra better, mainly using the data observed by BESS group~\\cite{BESSTeVpHemu}. In a recent work~\\cite{hkkm2011}, we introduced JAM interaction model for the low energy hadronic interactions. JAM is a nuclear interaction model developed with PHITS (Particle and Heavy-Ion Transport code System)~\\cite{phits}. In Ref.~\\cite{hkkm2011}, we could reproduce the observed muon flux at the low energies at balloon altitude with DPMJET-III above 32 GeV and JAM below that better than the combination of DPMJET-III above 5~GeV and NUCRIN below that. Besides the interaction model, we have also improved the calculation sche...

  6. Synthetic vision and emotion calculation in intelligent virtual human modeling.

    Science.gov (United States)

    Zhao, Y; Kang, J; Wright, D K

    2007-01-01

    The virtual human technique can already provide vivid and believable human behaviour in more and more scenarios. Virtual humans are expected to replace real humans in hazardous situations to undertake tests and feed back valuable information. This paper will introduce a virtual human with a novel collision-based synthetic vision, short-term memory model and a capability to implement emotion calculation and decision making. The virtual character based on this model can 'see' what is in its field of view (FOV) and remember those objects. After that, a group of affective computing equations have been introduced. These equations have been implemented into a proposed emotion calculation process to enlighten emotion for virtual intelligent humans.

  7. Black Hole Entropy Calculation in a Modified Thin Film Model

    Indian Academy of Sciences (India)

    Jingyi Zhang

    2011-03-01

    The thin film model is modified to calculate the black hole entropy. The difference from the original method is that the Parikh–Wilczek tunnelling framework is introduced and the self-gravitation of the emission particles is taken into account. In terms of our improvement, if the entropy is still proportional to the area, then the emission energy of the particles will satisfy = /360.

  8. Study on calculation model of road lighting visibility

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Visibility is an evaluation index for road lighting, which comprehensively influences the vision reliability of drivers and is a key factor for road lighting safety and energy saving. This paper introduces the concept of road lighting visibility and its influencing factors. It also explains the small target visibility calculation model for road lighting design, and describes the significance of establishing urban road lighting visibility standards from a point of view of visual function and visual comfort of drivers.

  9. IBAR: Interacting boson model calculations for large system sizes

    Science.gov (United States)

    Casperson, R. J.

    2012-04-01

    Scaling the system size of the interacting boson model-1 (IBM-1) into the realm of hundreds of bosons has many interesting applications in the field of nuclear structure, most notably quantum phase transitions in nuclei. We introduce IBAR, a new software package for calculating the eigenvalues and eigenvectors of the IBM-1 Hamiltonian, for large numbers of bosons. Energies and wavefunctions of the nuclear states, as well as transition strengths between them, are calculated using these values. Numerical errors in the recursive calculation of reduced matrix elements of the d-boson creation operator are reduced by using an arbitrary precision mathematical library. This software has been tested for up to 1000 bosons using comparisons to analytic expressions. Comparisons have also been made to the code PHINT for smaller system sizes. Catalogue identifier: AELI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 28 734 No. of bytes in distributed program, including test data, etc.: 4 104 467 Distribution format: tar.gz Programming language: C++ Computer: Any computer system with a C++ compiler Operating system: Tested under Linux RAM: 150 MB for 1000 boson calculations with angular momenta of up to L=4 Classification: 17.18, 17.20 External routines: ARPACK (http://www.caam.rice.edu/software/ARPACK/) Nature of problem: Construction and diagonalization of large Hamiltonian matrices, using reduced matrix elements of the d-boson creation operator. Solution method: Reduced matrix elements of the d-boson creation operator have been stored in data files at machine precision, after being recursively calculated with higher than machine precision. The Hamiltonian matrix is calculated and diagonalized, and the requested transition strengths are calculated

  10. A review of Higgs mass calculations in supersymmetric models

    DEFF Research Database (Denmark)

    Draper, P.; Rzehak, H.

    2016-01-01

    related to the electroweak hierarchy problem. Perhaps the most extensively studied examples are supersymmetric models, which, while capable of producing a 125 GeV Higgs boson with SM-like properties, do so in non-generic parts of their parameter spaces. We review the computation of the Higgs mass...... in the Minimal Supersymmetric Standard Model, in particular the large radiative corrections required to lift mh to 125 GeV and their calculation via Feynman-diagrammatic and effective field theory techniques. This review is intended as an entry point for readers new to the field, and as a summary of the current...

  11. Calculation of precise firing statistics in a neural network model

    Science.gov (United States)

    Cho, Myoung Won

    2017-08-01

    A precise prediction of neural firing dynamics is requisite to understand the function of and the learning process in a biological neural network which works depending on exact spike timings. Basically, the prediction of firing statistics is a delicate manybody problem because the firing probability of a neuron at a time is determined by the summation over all effects from past firing states. A neural network model with the Feynman path integral formulation is recently introduced. In this paper, we present several methods to calculate firing statistics in the model. We apply the methods to some cases and compare the theoretical predictions with simulation results.

  12. Calculation of statistical entropic measures in a model of solids

    CERN Document Server

    Sanudo, Jaime

    2012-01-01

    In this work, a one-dimensional model of crystalline solids based on the Dirac comb limit of the Kronig-Penney model is considered. From the wave functions of the valence electrons, we calculate a statistical measure of complexity and the Fisher-Shannon information for the lower energy electronic bands appearing in the system. All these magnitudes present an extremal value for the case of solids having half-filled bands, a configuration where in general a high conductivity is attained in real solids, such as it happens with the monovalent metals.

  13. Modeling Considerations for Ingestion Pathway Dose Calculations Using CAP88.

    Science.gov (United States)

    Stuenkel, David

    2017-04-01

    The CAP88-PC computer model was developed by the U.S. Environmental Protection Agency to demonstrate compliance under the National Emission Standards for Hazardous Air Pollutants (NESHAPS). The program combines atmospheric transport models with the terrestrial food chain models in the U.S. Nuclear Regulatory Commission Regulatory Guide 1.109 to compute the radionuclide concentrations in the air, on ground surfaces and plants, and the concentrations in food to estimate the dose to individuals living in the area around a facility emitting radionuclides into the atmosphere. CAP88 allows the user to select the size of the assessment area and the receptor locations used to calculate the radionuclide concentrations in non-leafy vegetables, leafy vegetables, milk, and meat consumed by the receptors. Depending on the food scenario selected and the type of calculation ("Population" or "Individual") chosen, the annual effective dose from ingestion can depend on both the size of the assessment area and the location of the receptors. Illustrative examples demonstrate the effect of the choice of these input parameters on the annual effective dose from ingestion. An understanding of the model used in CAP88 and the differences between "Population" and "Individual" run types will enable the CAP88 user to better model the ingestion dose.

  14. Nuclear model calculations on cyclotron production of {sup 51}Cr

    Energy Technology Data Exchange (ETDEWEB)

    Kakavand, Tayeb [Imam Khomeini International Univ., Qazvin (Iran, Islamic Republic of). Dept. of Physics; Aboudzadeh, Mohammadreza [Nuclear Science and Technology Research Institute/AEOI, Karaj (Iran, Islamic Republic of). Agricultural, Medical and Industrial Research School; Farahani, Zahra; Eslami, Mohammad [Zanjan Univ. (Iran, Islamic Republic of). Dept. of Physics

    2015-12-15

    {sup 51}Cr (T{sub 1/2} = 27.7 d), which decays via electron capture (100 %) with 320 keV gamma emission (9.8 %), is a radionuclide with still a large application in biological studies. In this work, ALICE/ASH and TALYS nuclear model codes along with some adjustments are used to calculate the excitation functions for proton, deuteron, α-particle and neutron induced on various targets leading to the production of {sup 51}Cr radioisotope. The production yields of {sup 51}Cr from various reactions are determined using the excitation function calculations and stopping power data. The results are compared with corresponding experimental data and discussed from point of view of feasibility.

  15. A simplified analytical random walk model for proton dose calculation

    Science.gov (United States)

    Yao, Weiguang; Merchant, Thomas E.; Farr, Jonathan B.

    2016-10-01

    We propose an analytical random walk model for proton dose calculation in a laterally homogeneous medium. A formula for the spatial fluence distribution of primary protons is derived. The variance of the spatial distribution is in the form of a distance-squared law of the angular distribution. To improve the accuracy of dose calculation in the Bragg peak region, the energy spectrum of the protons is used. The accuracy is validated against Monte Carlo simulation in water phantoms with either air gaps or a slab of bone inserted. The algorithm accurately reflects the dose dependence on the depth of the bone and can deal with small-field dosimetry. We further applied the algorithm to patients’ cases in the highly heterogeneous head and pelvis sites and used a gamma test to show the reasonable accuracy of the algorithm in these sites. Our algorithm is fast for clinical use.

  16. EMPIRICAL MODEL FOR HYDROCYCLONES CORRECTED CUT SIZE CALCULATION

    Directory of Open Access Journals (Sweden)

    André Carlos Silva

    2012-12-01

    Full Text Available Hydrocyclones are devices worldwide used in mineral processing for desliming, classification, selective classification, thickening and pre-concentration. A hydrocyclone is composed by one cylindrical and one conical section joint together, without any moving parts and it is capable of perform granular material separation in pulp. The mineral particles separation mechanism acting in a hydrocyclone is complex and its mathematical modelling is usually empirical. The most used model for hydrocyclone corrected cut size is proposed by Plitt. Over the years many revisions and corrections to Plitt´s model were proposed. The present paper shows a modification in the Plitt´s model constant, obtained by exponential regression of simulated data for three different hydrocyclones geometry: Rietema, Bradley and Krebs. To validate the proposed model literature data obtained from phosphate ore using fifteen different hydrocyclones geometry are used. The proposed model shows a correlation equals to 88.2% between experimental and calculated corrected cut size, while the correlation obtained using Plitt´s model is 11.5%.

  17. Mixed-Symmetry Shell-Model Calculations in Nuclear Physics

    CERN Document Server

    Gueorguiev, V G

    2010-01-01

    We consider a novel approach to the nuclear shell model. The one-dimensional harmonic oscillator in a box is used to introduce the concept of an oblique-basis shell-model theory. By implementing the Lanczos method for diagonalization of large matrices, and the Cholesky algorithm for solving generalized eigenvalue problems, the method is applied to nuclei. The mixed-symmetry basis combines traditional spherical shell-model states with SU(3) collective configurations. We test the validity of this mixed-symmetry scheme on 24Mg and 44Ti. Results for 24Mg, obtained using the Wilthental USD intersection in a space that spans less than 10% of the full-space, reproduce the binding energy within 2% as well as an accurate reproduction of the low-energy spectrum and the structure of the states - 90% overlap with the exact eigenstates. In contrast, for an m-scheme calculation, one needs about 60% of the full space to obtain compatible results. Calculations for 44Ti support the mixed-mode scheme although the pure SU(3) ca...

  18. MODEL OF FEES CALCULATION FOR ACCESS TO TRACK INFRASTRUCTURE FACILITIES

    Directory of Open Access Journals (Sweden)

    M. I. Mishchenko

    2014-12-01

    Full Text Available Purpose. The purpose of the article is to develop a one- and two-element model of the fees calculation for the use of track infrastructure of Ukrainian railway transport. Methodology. On the basis of this one can consider that when planning the planned preventive track repair works and the amount of depreciation charges the guiding criterion is not the amount of progress it is the operating life of the track infrastructure facilities. The cost of PPTRW is determined on the basis of the following: the classification track repairs; typical technological processes for track repairs; technology based time standards for PPTRW; costs for the work of people, performing the PPTRW, their hourly wage rates according to the Order 98-Ts; the operating cost of machinery; regulated list; norms of expenditures and costs of materials and products (they have the largest share of the costs for repairs; railway rates; average distances for transportation of materials used during repair; standards of general production expenses and the administrative costs. Findings. The models offered in article allow executing the objective account of expenses in travelling facilities for the purpose of calculation of the proved size of indemnification and necessary size of profit, the sufficient enterprises for effective activity of a travelling infrastructure. Originality. The methodological bases of determination the fees (payments for the use of track infrastructure on one- and two-element base taking into account the experience of railways in the EC countries and the current transport legislation were grounded. Practical value. The article proposes the one- and two-element models of calculating the fees (payments for the TIF use, accounting the applicable requirements of European transport legislation, which provides the expense compensation and income formation, sufficient for economic incentives of the efficient operation of the TIE of Ukrainian railway transport.

  19. Model test and CFD calculation of a cavitating bulb turbine

    Energy Technology Data Exchange (ETDEWEB)

    Necker, J; Aschenbrenner, T, E-mail: joerg.necker@voith.co [Voith Hydro Holding GmbH and Co. KG Alexanderstrasse 11, 89522 Heidenheim (Germany)

    2010-08-15

    The flow in a horizontal shaft bulb turbine is calculated as a two-phase flow with a commercial Computational Fluid Dynamics (CFD-)-code including cavitation model. The results are compared with experimental results achieved at a closed loop test rig for model turbines. On the model test rig, for a certain operating point (i.e. volume flow, net head, blade angle, guide vane opening) the pressure behind the turbine is lowered (i.e. the Thoma-coefficient {sigma} is lowered) and the efficiency of the turbine is recorded. The measured values can be depicted in a so-called {sigma}-break curve or {eta}- {sigma}-diagram. Usually, the efficiency is independent of the Thoma-coefficient up to a certain value. When lowering the Thoma-coefficient below this value the efficiency will drop rapidly. Visual observations of the different cavitation conditions complete the experiment. In analogy, several calculations are done for different Thoma-coefficients {sigma}and the corresponding hydraulic losses of the runner are evaluated quantitatively. For a low {sigma}-value showing in the experiment significant efficiency loss, the the change of volume flow in the experiment was simulated. Besides, the fraction of water vapour as an indication of the size of the cavitation cavity is analyzed qualitatively. The experimentally and the numerically obtained results are compared and show a good agreement. Especially the drop in efficiency can be calculated with satisfying accuracy. This drop in efficiency is of high practical importance since it is one criterion to determine the admissible cavitation in a bulb-turbine. The visual impression of the cavitation in the CFD-analysis is well in accordance with the observed cavitation bubbles recorded on sketches and/or photographs.

  20. Space resection model calculation based on Random Sample Consensus algorithm

    Science.gov (United States)

    Liu, Xinzhu; Kang, Zhizhong

    2016-03-01

    Resection has been one of the most important content in photogrammetry. It aims at the position and attitude information of camera at the shooting point. However in some cases, the observed values for calculating are with gross errors. This paper presents a robust algorithm that using RANSAC method with DLT model can effectually avoiding the difficulties to determine initial values when using co-linear equation. The results also show that our strategies can exclude crude handicap and lead to an accurate and efficient way to gain elements of exterior orientation.

  1. Shell-model calculations for p-shell hypernuclei

    OpenAIRE

    Millener, D. J.

    2012-01-01

    The interpretation of hypernuclear gamma-ray data for p-shell hypernuclei in terms of shell-model calculations that include the coupling of Lambda- and Sigma-hypernuclear states is briefly reviewed. Next, Lambda 8Li, Lambda 8Be, and Lambda 9Li are considered, both to exhibit features of Lambda-Sigma coupling and as possible source of observed, but unassigned, hypernuclear gamma rays. Then, the feasibility of measuring the ground-state doublet spacing of Lambda 10Be, which, like Lambda 9Li, co...

  2. Model and Calculation of Container Port Logistics Enterprises Efficiency Indexes

    Directory of Open Access Journals (Sweden)

    Xiao Hong

    2013-04-01

    Full Text Available The throughput of China’s container port is growing fast, but the earnings of inland port enterprises are not so good. Firstly ,the initial efficiency evaluation indexes of port logistics are reduced and screened by rough set model, and then logistics performance indexes weight are assigned by the rough totalitarian calculation method. As well, the rank of the indexes and the important indexes are picked up by combining with ABC management method. So the port logistics enterprises can monitor the key indexes to reduce cost and improve the efficiency of the logistics operations.

  3. GMCALC: a calculator for the Georgi-Machacek model

    CERN Document Server

    Hartling, Katy; Logan, Heather E

    2014-01-01

    The Georgi-Machacek model adds scalar triplets to the Standard Model Higgs sector in such a way as to preserve custodial SU(2) symmetry in the scalar potential. This allows the triplets to have a non-negligible vacuum expectation value while satisfying constraints from the rho parameter. Depending on the parameters, the 125~GeV neutral Higgs particle can have couplings to WW and ZZ larger than in the Standard Model due to mixing with the triplets. The model also contains singly- and doubly-charged Higgs particles that couple to vector boson pairs at tree level (WZ and like-sign WW, respectively). GMCALC is a self-contained FORTRAN program that, given a set of input parameters, calculates the particle spectrum and tree-level couplings in the Georgi-Machacek model, checks theoretical and indirect constraints, and computes the branching ratios and total widths of the scalars. It also generates a param_card.dat file for MadGraph5 to be used with the corresponding FeynRules model implementation.

  4. Mathematical Model and Programming in VBA Excel for Package Calculation

    Directory of Open Access Journals (Sweden)

    João Daniel Reis Lessa

    2016-05-01

    Full Text Available The industrial logistics is a fundamental pillar for the survival of companies in the actual increasingly competitive market. It is not exclusively about controlling the flow of external material between suppliers and the company, but for developing a detailed study of how to plan, control, handle and package those materials as well. Logistics activities must ensure the maximum efficiency in using corporate resources once they do not add value to the final product. The creation of a logistic plan, for each piece of the company’s production, has to adapt the demand parameters, seasonal or not, in the timeline. Thus, the definition of packaging (transportation and consumption must adjust in accordance with the demand, in order to allow the logistic planning to work, constantly, with order of economy batches. The packaging calculation for each part in every demand can become well complicated due to the large amount of parts in the production process. Automating the calculation process for choosing the right package for each piece is an effective method in logistics planning. This article will expose a simple and practical mathematical model for automating the packaging calculation and a logic program, created in Visual Basic language in the Excel software, used for creating graphic designs that show how the packages are being filled.

  5. Calculating fermion masses in superstring derived standard-like models

    Energy Technology Data Exchange (ETDEWEB)

    Faraggi, A.E.

    1996-04-01

    One of the intriguing achievements of the superstring derived standard-like models in the free fermionic formulation is the possible explanation of the top quark mass hierarchy and the successful prediction of the top quark mass. An important property of the superstring derived standard-like models, which enhances their predictive power, is the existence of three and only three generations in the massless spectrum. Up to some motivated assumptions with regard to the light Higgs spectrum, it is then possible to calculate the fermion masses in terms of string tree level amplitudes and some VEVs that parameterize the string vacuum. I discuss the calculation of the heavy generation masses in the superstring derived standard-like models. The top quark Yukawa coupling is obtained from a cubic level mass term while the bottom quark and tau lepton mass terms are obtained from nonrenormalizable terms. The calculation of the heavy fermion Yukawa couplings is outlined in detail in a specific toy model. The dependence of the effective bottom quark and tau lepton Yukawa couplings on the flat directions at the string scale is examined. The gauge and Yukawa couplings are extrapolated from the string unification scale to low energies. Agreement with {alpha}{sub strong}, sin{sup 2} {theta}{sub W} and {alpha}{sub em} at M{sub Z} is imposed, which necessitates the existence of intermediate matter thresholds. The needed intermediate matter thresholds exist in the specific toy model. The effect of the intermediate matter thresholds on the extrapolated Yukawa couplings is studied. It is observed that the intermediate matter thresholds help to maintain the correct b/{tau} mass relation. It is found that for a large portion of the parameter space, the LEP precision data for {alpha}{sub strong}, sin{sup 2} {theta}{sub W} and {alpha}{sub em}, as well as the top quark mass and the b/{tau} mass relation can all simultaneously be consistent with the superstring derived standard-like models.

  6. Recent Developments in No-Core Shell-Model Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Navratil, P; Quaglioni, S; Stetcu, I; Barrett, B R

    2009-03-20

    We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.

  7. [Diffusion factor calculation for TIP4P model of water].

    Science.gov (United States)

    Zlenko, D V

    2012-01-01

    A molecular dynamics study has been undertaken for a model of liquid TIP4P water. Thermal dependencies of water density and radial distribution functions were calculated for model verification. Three methods have been used for calculation of diffusion factor thermal dependencies. Their sensitivity to molecular system size and length of used trajectory has been analyzed. It has been shown that Green-Kubo formula-based approach which associates diffusion factor with speed autocorrelation function integral is preferred in case of short MD simulations. The second approach based on Einstein equation which associates mean square displacement of molecule with time is preferred in case of long simulations. It has been also demonstrated that it is possible to modify the second approach to make it more stable and reliable. This modification is to use a slope of the graph of the mean square displacement on time as the estimation of the diffusion factor instead of the ratio of molecule mean square displacement and time.

  8. Improved perturbative calculations in field theory; Calculation of the mass spectrum and constraints on the supersymmetric standard model; Calculs perturbatifs variationnellement ameliores en theorie des champs; Calcul du spectre et contraintes sur le modele supersymetrique standard

    Energy Technology Data Exchange (ETDEWEB)

    Kneur, J.L

    2006-06-15

    This document is divided into 2 parts. The first part describes a particular re-summation technique of perturbative series that can give a non-perturbative results in some cases. We detail some applications in field theory and in condensed matter like the calculation of the effective temperature of Bose-Einstein condensates. The second part deals with the minimal supersymmetric standard model. We present an accurate calculation of the mass spectrum of supersymmetric particles, a calculation of the relic density of supersymmetric black matter, and the constraints that we can infer from models.

  9. Centrifugal contactor operations for UREX process flowsheet. An update

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Candido [Argonne National Lab. (ANL), Argonne, IL (United States); Vandegrift, George F. [Argonne National Lab. (ANL), Argonne, IL (United States)

    2014-08-01

    The uranium extraction (UREX) process separates uranium, technetium, and a fraction of the iodine from the other components of the irradiated fuel in nitric acid solution. In May 2012, the time, material, and footprint requirements for treatment of 260 L batches of a solution containing 130 g-U/L were evaluated for two commercial annular centrifugal contactors from CINC Industries. These calculated values were based on the expected volume and concentration of fuel arising from treatment of a single target solution vessel (TSV). The general conclusions of that report were that a CINC V-2 contactor would occupy a footprint of 3.2 m 2 (0.25 m x 15 m) if each stage required twice the nominal footprint of an individual stage, and approximately 1,131 minutes or nearly 19 hours is required to process all of the feed solution. A CINC V-5 would require approximately 9.9 m 2 (0.4 m x 25 m) of floor space but would require only 182 minutes or ~ 3 hours to process the spent target solution. Subsequent comparison with the Modular Caustic Side Solvent Extraction Unit (MCU) at Savannah River Site (SRS) in October 2013 suggested that a more compact arrangement is feasible, and the linear dimension for the CINC V-5 may be reduced to about 8 m; a comparable reduction for the CINC V-2 yields a length of 5 m. That report also described an intermediate-scale (10 cm) contactor design developed by Argonne in the early 1980s that would better align with the SHINE operations as they stood in May 2012. In this report, we revisit the previous evaluation of contactor operations after discussions with CINC Industries and analysis of the SHINE process flow diagrams for the cleanup of the TSV, which were not available at the time of the first assessment.

  10. Nonlinear damping calculation in cylindrical gear dynamic modeling

    Science.gov (United States)

    Guilbault, Raynald; Lalonde, Sébastien; Thomas, Marc

    2012-04-01

    The nonlinear dynamic problem posed by cylindrical gear systems has been extensively covered in the literature. Nonetheless, a significant proportion of the mechanisms involved in damping generation remains to be investigated and described. The main objective of this study is to contribute to this task. Overall, damping is assumed to consist of three sources: surrounding element contribution, hysteresis of the teeth, and oil squeeze damping. The first two contributions are considered to be commensurate with the supported load; for its part however, squeeze damping is formulated using expressions developed from the Reynolds equation. A lubricated impact analysis between the teeth is introduced in this study for the minimum film thickness calculation during contact losses. The dynamic transmission error (DTE) obtained from the final model showed close agreement with experimental measurements available in the literature. The nonlinear damping ratio calculated at different mesh frequencies and torque amplitudes presented average values between 5.3 percent and 8 percent, which is comparable to the constant 8 percent ratio used in published numerical simulations of an equivalent gear pair. A close analysis of the oil squeeze damping evidenced the inverse relationship between this damping effect and the applied load.

  11. Unquenched quark-model calculation of X(3872) electromagnetic decays

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso, Marco [Universidade de Lisboa, Centro de Fisica Teorica de Particulas, Instituto Superior Tecnico, Lisbon (Portugal); Rupp, George [Universidade de Lisboa, Centro de Fisica das Interaccoes Fundamentais, Instituto Superior Tecnico, Lisbon (Portugal); Beveren, Eef van [Universidade de Coimbra, Departamento de Fisica, Centro de Fisica Computacional, Coimbra (Portugal)

    2015-01-01

    A recent quark-model description of X(3872) as an unquenched 2{sup 3}P{sub 1} c anti c state is generalised by now including all relevant meson.meson configurations, in order to calculate the widths of the experimentally observed electromagnetic decays X(3872) → γJ/ψ and X(3872) → γψ(2S). Interestingly, the inclusion of additional two-meson channels, most importantly D{sup ±}D{sup *-+}, leads to a sizeable increase of the c anti c probability in the total wave function, although the D{sup 0} anti D{sup *0} component remains the dominant one. As for the electromagnetic decays, unquenching strongly reduces the γψ(2S) decay rate; yet it even more sharply enhances the γJ/ψ rate, resulting in a decay ratio compatible with one experimental observation but in slight disagreement with two others. Nevertheless, the results show a dramatic improvement as compared to a quenched calculation with the same confinement force and parameters. Concretely, we obtain Γ (X(3872) → γψ(2S)) = 28.9 keV and Γ (X(3872) → γJ/ψ) = 24.7 keV, with branching ratio R{sub γψ} = 1.17. (orig.)

  12. Relativistic effects in model calculations of double parton distribution function

    CERN Document Server

    Rinaldi, Matteo

    2016-01-01

    In this paper we consider double parton distribution functions (dPDFs) which are the main non perturbative ingredients appearing in the double parton scattering cross section formula in hadronic collisions. By using recent calculation of dPDFs by means of constituent quark models within the so called Light-Front approach, we investigate the role of relativistic effects on dPDFs. We find, in particular, that the so called Melosh operators, which allow to properly convert the LF spin into the canonical one and incorporate a proper treatment of boosts, produce sizeable effects on dPDFs. We discuss specific partonic correlations induced by these operators in transverse plane which are relevant to the proton structure and study under which conditions these results are stable against variations in the choice of the proton wave function.

  13. Observations, Thermochemical Calculations, and Modeling of Exoplanetary Atmospheres

    CERN Document Server

    Blecic, Jasmina

    2016-01-01

    This dissertation as a whole aims to provide means to better understand hot-Jupiter planets through observing, performing thermochemical calculations, and modeling their atmospheres. We used Spitzer multi-wavelength secondary-eclipse observations and targets with high signal-to-noise ratios, as their deep eclipses allow us to detect signatures of spectral features and assess planetary atmospheric structure and composition with greater certainty. Chapter 1 gives a short introduction. Chapter 2 presents the Spitzer secondary-eclipse analysis and atmospheric characterization of WASP-14b. WASP-14b is a highly irradiated, transiting hot Jupiter. By applying a Bayesian approach in the atmospheric analysis, we found an absence of thermal inversion contrary to theoretical predictions. Chapter 3 describes the infrared observations of WASP-43b Spitzer secondary eclipses, data analysis, and atmospheric characterization. WASP-43b is one of the closest-orbiting hot Jupiters, orbiting one of the coolest stars with a hot Ju...

  14. Quantum plasmonics: from jellium models to ab initio calculations

    Directory of Open Access Journals (Sweden)

    Varas Alejandro

    2016-08-01

    Full Text Available Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the nanoscale. A prototypical system is a nanoparticle dimer, extensively studied using both classical and quantum prescriptions. However, only very recently, fully ab initio time-dependent density functional theory (TDDFT calculations of the optical response of these dimers have been carried out. Here, we review the recent work on the impact of the atomic structure on the optical properties of such systems. We show that TDDFT can be an invaluable tool to simulate the time evolution of plasmonic modes, providing fundamental understanding into the underlying microscopical mechanisms.

  15. The EOSTA model for opacities and EOS calculations

    Science.gov (United States)

    Barshalom, Avraham; Oreg, Joseph

    2007-11-01

    The EOSTA model developed recently combines the STA and INFERNO models to calculate opacities and EOS on the same footing. The quantum treatment of the plasma continuum and the inclusion of the resulted shape resonances yield a smooth behavior of the EOS and opacity global quantities vs density and temperature. We will describe the combined model and focus on its latest improvements. In particular we have extended the use of the special representation of the relativistic virial theorem to obtain an exact differential equation for the free energy. This equation, combined with a boundary condition at the zero pressure point, serves to advance the LDA EOS results significantly. The method focuses on applicability to high temperature and high density plasmas, warm dens matter etc. but applies at low temperatures as well treating fluids and even solids. Excellent agreement is obtained with experiments covering a wide range of density and temperature. The code is now used to create EOS and opacity databases for the use of hydro-dynamical simulations.

  16. Selection of models to calculate the LLW source term

    Energy Technology Data Exchange (ETDEWEB)

    Sullivan, T.M. (Brookhaven National Lab., Upton, NY (United States))

    1991-10-01

    Performance assessment of a LLW disposal facility begins with an estimation of the rate at which radionuclides migrate out of the facility (i.e., the source term). The focus of this work is to develop a methodology for calculating the source term. In general, the source term is influenced by the radionuclide inventory, the wasteforms and containers used to dispose of the inventory, and the physical processes that lead to release from the facility (fluid flow, container degradation, wasteform leaching, and radionuclide transport). In turn, many of these physical processes are influenced by the design of the disposal facility (e.g., infiltration of water). The complexity of the problem and the absence of appropriate data prevent development of an entirely mechanistic representation of radionuclide release from a disposal facility. Typically, a number of assumptions, based on knowledge of the disposal system, are used to simplify the problem. This document provides a brief overview of disposal practices and reviews existing source term models as background for selecting appropriate models for estimating the source term. The selection rationale and the mathematical details of the models are presented. Finally, guidance is presented for combining the inventory data with appropriate mechanisms describing release from the disposal facility. 44 refs., 6 figs., 1 tab.

  17. Towards an optimized flow-sheet for a SANEX demonstration process using centrifugal contactors

    Energy Technology Data Exchange (ETDEWEB)

    Magnusson, D. [European Commission, Joint Research Center, Karlsruhe (Germany). Inst. for Transuranium Elements; Chalmers Univ. of Technology, Gothenburg (Sweden). Nuclear Chemistry, Dept. of Chemical and Biological Engineering; Christiansen, B.; Glatz, J.P.; Malmbeck, R.; Serrano-Purroy, D. [European Commission, Joint Research Center, Karlsruhe (Germany). Inst. for Transuranium Elements; Modolo, G. [Forschungszentrum Juelich GmbH (Germany). Inst. for Energy Research, Safety Research and Reactor Technology; Sorel, C. [Commissariat a l' Energie Atomique Valrho (CEA), DRCP/SCPS, Bagnols-sur-Ceze (France)

    2009-07-01

    The design of an efficient process flow-sheet requires accurate extraction data for the experimental set-up used. Often this data is provided as equilibrium data. Due to the small hold-up volume compared to the flow rate in centrifugal contactors the time for extraction is often too short to reach equilibrium D-ratios. In this work single stage kinetics experiments have been carried out to investigate the D-ratio dependence of the flow rate and to compare this with equilibrium batch experiments for a SANEX system based on CyMe{sub 4}-BTBP. The first centrifuge experiment was run with spiked solutions while in the second a genuine actinide/lanthanide fraction from a TODGA process was used. Three different flow rates were tested with each set-up. The results show that even with low flow rates, only around 9% of the equilibrium D-ratio (Am) was reached for the extraction in the spiked test and around 16% in the hot test (the difference is due to the size of the centrifuges). In the hot test the lanthanide scrubbing was inefficient whereas in the stripping both the actinides and the lanthanides showed good results. Based on these results improvements of the suggested flow-sheet is discussed. (orig.)

  18. Actual Waste Demonstration of the Nitric-Glycolic Flowsheet for Sludge Batch 9 Qualification

    Energy Technology Data Exchange (ETDEWEB)

    Newell, J. D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Pareizs, J. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Martino, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Reboul, S. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Coleman, C. J. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Johnson, F. C. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-09-01

    For each sludge batch that is processed in the Defense Waste Processing Facility (DWPF), the Savannah River National Laboratory (SRNL) performs qualification testing to demonstrate that the sludge batch is processable. Testing performed by the Savannah River National Laboratory has shown glycolic acid to be effective in replacing the function of formic acid in the DWPF chemical process. The nitric-glycolic flowsheet reduces mercury, significantly lowers the catalytic generation of hydrogen and ammonia which could allow purge reduction in the Sludge Receipt and Adjustment Tank (SRAT), stabilizes the pH and chemistry in the SRAT and the Slurry Mix Evaporator (SME), allows for effective rheology adjustment, and is favorable with respect to melter flammability. In order to implement the new flowsheet, SRAT and SME cycles, designated SC-18, were performed using a Sludge Batch (SB) 9 slurry blended from SB8 Tank 40H and Tank 51H samples. The SRAT cycle involved adding nitric and glycolic acids to the sludge, refluxing to steam strip mercury, and dewatering to a targeted solids concentration. Data collected during the SRAT cycle included offgas analyses, process temperatures, heat transfer, and pH measurements. The SME cycle demonstrated the addition of glass frit and the replication of six canister decontamination additions. The demonstration concluded with dewatering to a targeted solids concentration. Data collected during the SME cycle included offgas analyses, process temperatures, heat transfer, and pH measurements. Slurry and condensate samples were collected for subsequent analysis

  19. [Model calculation to explain the BSE-incidence in Germany].

    Science.gov (United States)

    Oberthür, Radulf C

    2004-01-01

    The future development of BSE-incidence in Germany is investigated using a simple epidemiological model calculation. Starting point is the development of the incidence of confirmed suspect BSE-cases in Great Britain since 1988, the hitherto known mechanisms of transmission and the measures taken to decrease the risk of transmission as well as the development of the BSE-incidence in Germany obtained from active post mortem laboratory testing of all cattle older then 24 months. The risk of transmission is characterized by the reproduction ratio of the disease. There is a shift in time between the risk of BSE transmission and the BSE incidence caused by the incubation time of more than 4 years. The observed decrease of the incidence in Germany from 2001 to 2003 is not a consequence of the measures taken at the end of 2000 to contain the disease. It can rather be explained by an import of BSE contaminated products from countries with a high BSE incidence in the years 1995/96 being used in calf feeding in Germany. From the future course of the BSE-incidence in Germany after 2003 a quantification of the recycling rate of BSE-infected material within Germany before the end of 2000 will be possible by use of the proposed model if the active surveillance is continued.

  20. Comparative analysis of calculation models of railway subgrade

    Directory of Open Access Journals (Sweden)

    I.O. Sviatko

    2013-08-01

    Full Text Available Purpose. In transport engineering structures design, the primary task is to determine the parameters of foundation soil and nuances of its work under loads. It is very important to determine the parameters of shear resistance and the parameters, determining the development of deep deformations in foundation soils, while calculating the soil subgrade - upper track structure interaction. Search for generalized numerical modeling methods of embankment foundation soil work that include not only the analysis of the foundation stress state but also of its deformed one. Methodology. The analysis of existing modern and classical methods of numerical simulation of soil samples under static load was made. Findings. According to traditional methods of analysis of ground masses work, limitation and the qualitative estimation of subgrade deformations is possible only indirectly, through the estimation of stress and comparison of received values with the boundary ones. Originality. A new computational model was proposed in which it will be applied not only classical approach analysis of the soil subgrade stress state, but deformed state will be also taken into account. Practical value. The analysis showed that for accurate analysis of ground masses work it is necessary to develop a generalized methodology for analyzing of the rolling stock - railway subgrade interaction, which will use not only the classical approach of analyzing the soil subgrade stress state, but also take into account its deformed one.

  1. DWPF FLOWSHEET STUDIES WITH SIMULANTS TO DETERMINE MCU SOLVENT BUILD-UP IN CONTINOUS RUNS

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D; Frances Williams, F; S Crump, S; Russell Eibling, R; Thomas02 White, T; David Best, D

    2006-05-25

    The Actinide Removal Process (ARP) facility and the Modular Caustic Side Solvent Extraction Unit (MCU) are scheduled to begin processing salt waste in fiscal year 2007. A portion of the streams generated in these salt processing facilities will be transferred to the Defense Waste Processing Facility (DWPF) to be incorporated in the glass matrix. Before the streams are introduced, a combination of impact analyses and research and development studies must be performed to quantify the impacts on DWPF processing. The Process Science & Engineering (PS&E) section of the Savannah River National Laboratory (SRNL) was requested via Technical Task Request (TTR) HLW/DWPF/TTR-2004-0031 to evaluate the impacts on DWPF processing. Simulant Chemical Process Cell (CPC) flowsheet studies have been performed using previous composition and projected volume estimates for the ARP sludge/monosodium titanate (MST) stream. Initial MCU incorporation testing for the DWPF flowsheet indicated unacceptable levels of Isopar{reg_sign}L were collecting in the Sludge Receipt and Adjustment Tank (SRAT) condenser system and unanticipated quantities of modifier were carrying over into the SRAT condenser system. This work was performed as part of Sludge Batch 4 (SB4) flowsheet testing and was reported by Baich et al. Due to changes in the flammability control strategy for DWPF for salt processing, the incorporation strategy for ARP changed and additional ARP flowsheet tests were necessary to validate the new processing strategy. The last round of ARP testing included the incorporation of the MCU stream and identified potential processing issues with the MCU solvent. The identified issues included the potential carry-over and accumulation of the MCU solvent components in the CPC condensers and in the recycle stream to the Tank Farm. Solvent retention in the DWPF condensers contradicts the DWPF solvent control strategy. Therefore, DWPF requested SRNL to perform additional MCU flowsheet studies to better

  2. Relative Binding Free Energy Calculations Applied to Protein Homology Models.

    Science.gov (United States)

    Cappel, Daniel; Hall, Michelle Lynn; Lenselink, Eelke B; Beuming, Thijs; Qi, Jun; Bradner, James; Sherman, Woody

    2016-12-27

    A significant challenge and potential high-value application of computer-aided drug design is the accurate prediction of protein-ligand binding affinities. Free energy perturbation (FEP) using molecular dynamics (MD) sampling is among the most suitable approaches to achieve accurate binding free energy predictions, due to the rigorous statistical framework of the methodology, correct representation of the energetics, and thorough treatment of the important degrees of freedom in the system (including explicit waters). Recent advances in sampling methods and force fields coupled with vast increases in computational resources have made FEP a viable technology to drive hit-to-lead and lead optimization, allowing for more efficient cycles of medicinal chemistry and the possibility to explore much larger chemical spaces. However, previous FEP applications have focused on systems with high-resolution crystal structures of the target as starting points-something that is not always available in drug discovery projects. As such, the ability to apply FEP on homology models would greatly expand the domain of applicability of FEP in drug discovery. In this work we apply a particular implementation of FEP, called FEP+, on congeneric ligand series binding to four diverse targets: a kinase (Tyk2), an epigenetic bromodomain (BRD4), a transmembrane GPCR (A2A), and a protein-protein interaction interface (BCL-2 family protein MCL-1). We apply FEP+ using both crystal structures and homology models as starting points and find that the performance using homology models is generally on a par with the results when using crystal structures. The robustness of the calculations to structural variations in the input models can likely be attributed to the conformational sampling in the molecular dynamics simulations, which allows the modeled receptor to adapt to the "real" conformation for each ligand in the series. This work exemplifies the advantages of using all-atom simulation methods with

  3. Accurate Holdup Calculations with Predictive Modeling & Data Integration

    Energy Technology Data Exchange (ETDEWEB)

    Azmy, Yousry [North Carolina State Univ., Raleigh, NC (United States). Dept. of Nuclear Engineering; Cacuci, Dan [Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering

    2017-04-03

    In facilities that process special nuclear material (SNM) it is important to account accurately for the fissile material that enters and leaves the plant. Although there are many stages and processes through which materials must be traced and measured, the focus of this project is material that is “held-up” in equipment, pipes, and ducts during normal operation and that can accumulate over time into significant quantities. Accurately estimating the holdup is essential for proper SNM accounting (vis-à-vis nuclear non-proliferation), criticality and radiation safety, waste management, and efficient plant operation. Usually it is not possible to directly measure the holdup quantity and location, so these must be inferred from measured radiation fields, primarily gamma and less frequently neutrons. Current methods to quantify holdup, i.e. Generalized Geometry Holdup (GGH), primarily rely on simple source configurations and crude radiation transport models aided by ad hoc correction factors. This project seeks an alternate method of performing measurement-based holdup calculations using a predictive model that employs state-of-the-art radiation transport codes capable of accurately simulating such situations. Inverse and data assimilation methods use the forward transport model to search for a source configuration that best matches the measured data and simultaneously provide an estimate of the level of confidence in the correctness of such configuration. In this work the holdup problem is re-interpreted as an inverse problem that is under-determined, hence may permit multiple solutions. A probabilistic approach is applied to solving the resulting inverse problem. This approach rates possible solutions according to their plausibility given the measurements and initial information. This is accomplished through the use of Bayes’ Theorem that resolves the issue of multiple solutions by giving an estimate of the probability of observing each possible solution. To use

  4. Groundwater flow modelling under ice sheet conditions. Scoping calculations

    Energy Technology Data Exchange (ETDEWEB)

    Jaquet, O.; Namar, R. (In2Earth Modelling Ltd (Switzerland)); Jansson, P. (Dept. of Physical Geography and Quaternary Geology, Stockholm Univ., Stockholm (Sweden))

    2010-10-15

    The potential impact of long-term climate changes has to be evaluated with respect to repository performance and safety. In particular, glacial periods of advancing and retreating ice sheet and prolonged permafrost conditions are likely to occur over the repository site. The growth and decay of ice sheets and the associated distribution of permafrost will affect the groundwater flow field and its composition. As large changes may take place, the understanding of groundwater flow patterns in connection to glaciations is an important issue for the geological disposal at long term. During a glacial period, the performance of the repository could be weakened by some of the following conditions and associated processes: - Maximum pressure at repository depth (canister failure). - Maximum permafrost depth (canister failure, buffer function). - Concentration of groundwater oxygen (canister corrosion). - Groundwater salinity (buffer stability). - Glacially induced earthquakes (canister failure). Therefore, the GAP project aims at understanding key hydrogeological issues as well as answering specific questions: - Regional groundwater flow system under ice sheet conditions. - Flow and infiltration conditions at the ice sheet bed. - Penetration depth of glacial meltwater into the bedrock. - Water chemical composition at repository depth in presence of glacial effects. - Role of the taliks, located in front of the ice sheet, likely to act as potential discharge zones of deep groundwater flow. - Influence of permafrost distribution on the groundwater flow system in relation to build-up and thawing periods. - Consequences of glacially induced earthquakes on the groundwater flow system. Some answers will be provided by the field data and investigations; the integration of the information and the dynamic characterisation of the key processes will be obtained using numerical modelling. Since most of the data are not yet available, some scoping calculations are performed using the

  5. Full waveform modelling and misfit calculation using the VERCE platform

    Science.gov (United States)

    Garth, Thomas; Spinuso, Alessandro; Casarotti, Emanuele; Magnoni, Federica; Krischner, Lion; Igel, Heiner; Schwichtenberg, Horst; Frank, Anton; Vilotte, Jean-Pierre; Rietbrock, Andreas

    2016-04-01

    simulated and recorded waveforms, enabling seismologists to specify and steer their misfit analyses using existing python tools and libraries such as Pyflex and the dispel4py data-intensive processing library. All these processes, including simulation, data access, pre-processing and misfit calculation, are presented to the users of the gateway as dedicated and interactive workspaces. The VERCE platform can also be used to produce animations of seismic wave propagation through the velocity model, and synthetic shake maps. We demonstrate the functionality of the VERCE platform with two case studies, using the pre-loaded velocity model and mesh for Chile and Northern Italy. It is envisioned that this tool will allow a much greater range of seismologists to access these full waveform inversion tools, and aid full waveform tomographic and source inversion, synthetic shake map production and other full waveform applications, in a wide range of tectonic settings.

  6. Coarse grained model for calculating the ion mobility of hydrocarbons

    Science.gov (United States)

    Kuroboshi, Y.; Takemura, K.

    2016-12-01

    Hydrocarbons are widely used as insulating compounds. However, their fundamental characteristics in conduction phenomena are not completely understood. A great deal of effort is required to determine reasonable ionic behavior from experiments because of their complicated procedures and tight controls of the temperature and the purity of the liquids. In order to understand the conduction phenomena, we have theoretically calculated the ion mobilities of hydrocarbons and investigated their characteristics using the coarse grained model in molecular dynamics simulations. We assumed a molecule of hydrocarbons to be a bead and simulated its dependence on the viscosity, electric field, and temperature. Furthermore, we verified the suitability of the conformation, scale size, and long-range interactions for the ion mobility. The results of the simulations show that the ion mobility values agree reasonably well with the values from Walden's rule and depend on the viscosity but not on the electric field. The ion mobility and self-diffusion coefficient exponentially increase with increasing temperature, while the activation energy decreases with increasing molecular size. These values and characteristics of the ion mobility are in reasonable agreement with experimental results. In the future, we can understand not only the ion mobilies of hydrocarbons in conduction, but also we can predict general phenomena in electrochemistry with molecular dynamics simulations.

  7. MCNPX Cosmic Ray Shielding Calculations with the NORMAN Phantom Model

    Science.gov (United States)

    James, Michael R.; Durkee, Joe W.; McKinney, Gregg; Singleterry Robert

    2008-01-01

    The United States is planning manned lunar and interplanetary missions in the coming years. Shielding from cosmic rays is a critical aspect of manned spaceflight. These ventures will present exposure issues involving the interplanetary Galactic Cosmic Ray (GCR) environment. GCRs are comprised primarily of protons (approx.84.5%) and alpha-particles (approx.14.7%), while the remainder is comprised of massive, highly energetic nuclei. The National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) has commissioned a joint study with Los Alamos National Laboratory (LANL) to investigate the interaction of the GCR environment with humans using high-fidelity, state-of-the-art computer simulations. The simulations involve shielding and dose calculations in order to assess radiation effects in various organs. The simulations are being conducted using high-resolution voxel-phantom models and the MCNPX[1] Monte Carlo radiation-transport code. Recent advances in MCNPX physics packages now enable simulated transport over 2200 types of ions of widely varying energies in large, intricate geometries. We report here initial results obtained using a GCR spectrum and a NORMAN[3] phantom.

  8. HLW flowsheet material balance for DWPF rad operation with Tank 51 sludge and ITP Cycle 1 precipitate

    Energy Technology Data Exchange (ETDEWEB)

    Choi, A.S.

    1995-04-19

    This document presents the details of the Savannah River Plant Flowsheet for the Rad Operation with Tank Sludge and ITP Cycle 1 Precipitate. Topics discussed include: material balance; radiolysis chemistry of tank precipitates; algorithm for ESP washing; chemistry of hydrogen and ammonia generation in CPC; batch sizes for processing feed; and total throughput of a streams during one cycle of operation.

  9. Baseline Flowsheet Generation for the Treatment and Disposal of Idaho National Engineering and Environmental Laboratory Sodium Bearing Waste

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, C.M.; Lauerhass, L.; Olson, A.L.; Taylor, D.D.; Valentine, J.H.; Lockie, K.A. (DOE- ID)

    2002-01-16

    The High-Level Waste (HLW) Program at the Idaho National Engineering and Environmental Laboratory (INEEL) must implement technologies and processes to treat and qualify radioactive wastes located at the Idaho Nuclear Technology and Engineering Center (INTEC) for permanent disposal. This paper describes the approach and accomplishments to date for completing development of a baseline vitrification treatment flowsheet for sodium-bearing waste (SBW), including development of a relational database used to manage the associated process assumptions. A process baseline has been developed that includes process requirements, basis and assumptions, process flow diagrams, a process description, and a mass balance. In the absence of actual process or experimental results, mass and energy balance data for certain process steps are based on assumptions. Identification, documentation, validation, and overall management of the flowsheet assumptions are critical to ensuring an integrated, focused program. The INEEL HLW Program initially used a roadmapping methodology, developed through the INEEL Environmental Management Integration Program, to identify, document, and assess the uncertainty and risk associated with the SBW flowsheet process assumptions. However, the mass balance assumptions, process configuration and requirements should be accessible to all program participants. This need resulted in the creation of a relational database that provides formal documentation and tracking of the programmatic uncertainties related to the SBW flowsheet.

  10. Baseline Flowsheet Generation for the Treatment and Disposal of Idaho National Engineering and Environmental Laboratory Sodium Bearing Waste

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, Charles Marshall; Lauerhass, Lance; Olson, Arlin Leland; Taylor, Dean Dalton; Valentine, James Henry; Lockie, Keith Andrew

    2002-02-01

    The High-Level Waste (HLW) Program at the Idaho National Engineering and Environmental Laboratory (INEEL) must implement technologies and processes to treat and qualify radioactive wastes located at the Idaho Nuclear Technology and Engineering Center (INTEC) for permanent disposal. This paper describes the approach and accomplishments to date for completing development of a baseline vitrification treatment flowsheet for sodium-bearing waste (SBW), including development of a relational database used to manage the associated process assumptions. A process baseline has been developed that includes process requirements, basis and assumptions, process flow diagrams, a process description, and a mass balance. In the absence of actual process or experimental results, mass and energy balance data for certain process steps are based on assumptions. Identification, documentation, validation, and overall management of the flowsheet assumptions are critical to ensuring an integrated, focused program. The INEEL HLW Program initially used a roadmapping methodology, developed through the INEEL Environmental Management Integration Program, to identify, document, and assess the uncertainty and risk associated with the SBW flowsheet process assumptions. However, the mass balance assumptions, process configuration and requirements should be accessible to all program participants. This need resulted in the creation of a relational database that provides formal documentation and tracking of the programmatic uncertainties related to the SBW flowsheet.

  11. Package Equivalent Reactor Networks as Reduced Order Models for Use with CAPE-OPEN Compliant Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Meeks, E.; Chou, C. -P.; Garratt, T.

    2013-03-31

    Engineering simulations of coal gasifiers are typically performed using computational fluid dynamics (CFD) software, where a 3-D representation of the gasifier equipment is used to model the fluid flow in the gasifier and source terms from the coal gasification process are captured using discrete-phase model source terms. Simulations using this approach can be very time consuming, making it difficult to imbed such models into overall system simulations for plant design and optimization. For such system-level designs, process flowsheet software is typically used, such as Aspen Plus® [1], where each component where each component is modeled using a reduced-order model. For advanced power-generation systems, such as integrated gasifier/gas-turbine combined-cycle systems (IGCC), the critical components determining overall process efficiency and emissions are usually the gasifier and combustor. Providing more accurate and more computationally efficient reduced-order models for these components, then, enables much more effective plant-level design optimization and design for control. Based on the CHEMKIN-PRO and ENERGICO software, we have developed an automated methodology for generating an advanced form of reduced-order model for gasifiers and combustors. The reducedorder model offers representation of key unit operations in flowsheet simulations, while allowing simulation that is fast enough to be used in iterative flowsheet calculations. Using high-fidelity fluiddynamics models as input, Reaction Design’s ENERGICO® [2] software can automatically extract equivalent reactor networks (ERNs) from a CFD solution. For the advanced reduced-order concept, we introduce into the ERN a much more detailed kinetics model than can be included practically in the CFD simulation. The state-of-the-art chemistry solver technology within CHEMKIN-PRO allows that to be accomplished while still maintaining a very fast model turn-around time. In this way, the ERN becomes the basis for

  12. Entropy in spin foam models: the statistical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Islas, J Manuel, E-mail: jmgislas@leibniz.iimas.unam.m [Instituto de Investigaciones en Matematicas Aplicadas y en Sistemas, Universidad Nacional Autonoma de Mexico, UNAM, A. Postal 20-726, 01000, Mexico DF (Mexico)

    2010-07-21

    Recently an idea for computing the entropy of black holes in the spin foam formalism has been introduced. Particularly complete calculations for the three-dimensional Euclidean BTZ black hole were performed. The whole calculation is based on observables living at the horizon of the black hole universe. Departing from this idea of observables living at the horizon, we now go further and compute the entropy of the BTZ black hole in the spirit of statistical mechanics. We compare both calculations and show that they are very interrelated and equally valid. This latter behaviour is certainly due to the importance of the observables.

  13. FY13 GLYCOLIC-NITRIC ACID FLOWSHEET DEMONSTRATIONS OF THE DWPF CHEMICAL PROCESS CELL WITH SIMULANTS

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D.; Zamecnik, J.; Best, D.

    2014-03-13

    Savannah River Remediation is evaluating changes to its current Defense Waste Processing Facility flowsheet to replace formic acid with glycolic acid in order to improve processing cycle times and decrease by approximately 100x the production of hydrogen, a potentially flammable gas. Higher throughput is needed in the Chemical Processing Cell since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the safety significant gas chromatographs and the potential for production of flammable quantities of hydrogen, eliminating the use of formic acid is highly desirable. Previous testing at the Savannah River National Laboratory has shown that replacing formic acid with glycolic acid allows the reduction and removal of mercury without significant catalytic hydrogen generation. Five back-to-back Sludge Receipt and Adjustment Tank (SRAT) cycles and four back-to-back Slurry Mix Evaporator (SME) cycles were successful in demonstrating the viability of the nitric/glycolic acid flowsheet. The testing was completed in FY13 to determine the impact of process heels (approximately 25% of the material is left behind after transfers). In addition, back-to-back experiments might identify longer-term processing problems. The testing was designed to be prototypic by including sludge simulant, Actinide Removal Product simulant, nitric acid, glycolic acid, and Strip Effluent simulant containing Next Generation Solvent in the SRAT processing and SRAT product simulant, decontamination frit slurry, and process frit slurry in the SME processing. A heel was produced in the first cycle and each subsequent cycle utilized the remaining heel from the previous cycle. Lower SRAT purges were utilized due to the low hydrogen generation. Design basis addition rates and boilup rates were used so the processing time was shorter than current processing rates.

  14. Molecular modeling study of chiral drug crystals: lattice energy calculations.

    Science.gov (United States)

    Li, Z J; Ojala, W H; Grant, D J

    2001-10-01

    The lattice energies of a number of chiral drugs with known crystal structures were calculated using Dreiding II force field. The lattice energies, including van der Waals, Coulombic, and hydrogen-bonding energies, of homochiral and racemic crystals of some ephedrine derivatives and of several other chiral drugs, are compared. The calculated energies are correlated with experimental data to probe the underlying intermolecular forces responsible for the formation of racemic species, racemic conglomerates, or racemic compounds, termed chiral discrimination. Comparison of the calculated energies among ephedrine derivatives reveals that a greater Coulombic energy corresponds to a higher melting temperature, while a greater van der Waals energy corresponds to a larger enthalpy of fusion. For seven pairs of homochiral and racemic compounds, correlation of the differences between the two forms in the calculated energies and experimental enthalpy of fusion suggests that the van der Waals interactions play a key role in the chiral discrimination in the crystalline state. For salts of the chiral drugs, the counter ions diminish chiral discrimination by increasing the Coulombic interactions. This result may explain why salt forms favor the formation of racemic conglomerates, thereby facilitating the resolution of racemates.

  15. Perturbation theory calculations of model pair potential systems

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Jianwu [Iowa State Univ., Ames, IA (United States)

    2016-01-01

    Helmholtz free energy is one of the most important thermodynamic properties for condensed matter systems. It is closely related to other thermodynamic properties such as chemical potential and compressibility. It is also the starting point for studies of interfacial properties and phase coexistence if free energies of different phases can be obtained. In this thesis, we will use an approach based on the Weeks-Chandler-Anderson (WCA) perturbation theory to calculate the free energy of both solid and liquid phases of Lennard-Jones pair potential systems and the free energy of liquid states of Yukawa pair potentials. Our results indicate that the perturbation theory provides an accurate approach to the free energy calculations of liquid and solid phases based upon comparisons with results from molecular dynamics (MD) and Monte Carlo (MC) simulations.

  16. Thermochemical data for CVD modeling from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ho, P. [Sandia National Labs., Albuquerque, NM (United States); Melius, C.F. [Sandia National Labs., Livermore, CA (United States)

    1993-12-31

    Ab initio electronic-structure calculations are combined with empirical bond-additivity corrections to yield thermochemical properties of gas-phase molecules. A self-consistent set of heats of formation for molecules in the Si-H, Si-H-Cl, Si-H-F, Si-N-H and Si-N-H-F systems is presented, along with preliminary values for some Si-O-C-H species.

  17. CLEAR (Calculates Logical Evacuation And Response): A Generic Transportation Network Model for the Calculation of Evacuation Time Estimates

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, M. P.; Urbanik, II, T.; Desrosiers, A. E.

    1982-03-01

    This paper describes the methodology and application of the computer model CLEAR (Calculates Logical Evacuation And Response) which estimates the time required for a specific population density and distribution to evacuate an area using a specific transportation network. The CLEAR model simulates vehicle departure and movement on a transportation network according to the conditions and consequences of traffic flow. These include handling vehicles at intersecting road segments, calculating the velocity of travel on a road segment as a function of its vehicle density, and accounting for the delay of vehicles in traffic queues. The program also models the distribution of times required by individuals to prepare for an evacuation. In order to test its accuracy, the CLEAR model was used to estimate evacuatlon tlmes for the emergency planning zone surrounding the Beaver Valley Nuclear Power Plant. The Beaver Valley site was selected because evacuation time estimates had previously been prepared by the licensee, Duquesne Light, as well as by the Federal Emergency Management Agency and the Pennsylvania Emergency Management Agency. A lack of documentation prevented a detailed comparison of the estimates based on the CLEAR model and those obtained by Duquesne Light. However, the CLEAR model results compared favorably with the estimates prepared by the other two agencies.

  18. An Analytic Linear Accelerator Source Model for Monte Carlo Dose Calculations. I. Model Representation and Construction

    CERN Document Server

    Tian, Zhen; Folkerts, Michael; Shi, Feng; Jiang, Steve B; Jia, Xun

    2015-01-01

    Monte Carlo (MC) simulation is considered as the most accurate method for radiation dose calculations. Accuracy of a source model for a linear accelerator is critical for the overall dose calculation accuracy. In this paper, we presented an analytical source model that we recently developed for GPU-based MC dose calculations. A key concept called phase-space-ring (PSR) was proposed. It contained a group of particles that are of the same type and close in energy and radial distance to the center of the phase-space plane. The model parameterized probability densities of particle location, direction and energy for each primary photon PSR, scattered photon PSR and electron PSR. For a primary photon PSRs, the particle direction is assumed to be from the beam spot. A finite spot size is modeled with a 2D Gaussian distribution. For a scattered photon PSR, multiple Gaussian components were used to model the particle direction. The direction distribution of an electron PSRs was also modeled as a 2D Gaussian distributi...

  19. Evaluation of the Submerged Demineralizer System (SDS) flowsheet for decontamination of high-activity-level water at the Three Mile Island Unit 2 Nuclear Power Station

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, D. O.; Collins, E. D.; King, L. J.; Knauer, J. B.

    1980-07-01

    This report discusses the Submerged Demineralizer System (SDS) flowsheet for decontamination of the high-activity-level water at the Three Mile Island Unit 2 Nuclear Power Station was evaluated at Oak Ridge National Laboratory in a study that included filtration tests, ion exchange column tests, and ion exchange distribution tests. The contaminated waters, the SDS flowsheet, and the experiments made are described. The experimental results were used to predict the SDS performance and to indicate potential improvements.

  20. Preliminary flowsheet: Ion exchange process for the separation of cesium from Hanford tank waste using Duolite{trademark} CS-100 resin

    Energy Technology Data Exchange (ETDEWEB)

    Eager, K.M.; Penwell, D.L.; Knutson, B.J.

    1994-12-01

    This preliminary flowsheet document describes an ion exchange process which uses Duolite{trademark} CS-100 resin to remove cesium from Hanford Tank waste. The flowsheet describes one possible equipment configuration, and contains mass balances based on that configuration with feeds of Neutralized Current Acid Waste, and Double Shell Slurry Feed. Process alternatives, unresolved issues, and development needs are discussed which relate to the process.

  1. An effective model for dynamic finite difference calculations

    Energy Technology Data Exchange (ETDEWEB)

    Dey, T.N.

    1996-01-01

    An effective stress model, which simulates the mechanical effects of pore fluids on deformation and strength of porous materials, is described. The model can directly use SESAME table equations-of-state (EOSs) for the solid and fluid components. the model assumes that undrained (no fluid flow) conditions occur. Elastic and crushing behavior of the pore space can be specified from the results of simple laboratory tests. The model fully couples deviatoric and volumetric behavior in the sense that deviatoric and tensile failure depend on the effective pressure, while volumetric changes caused by deviatoric failure are coupled back to the volumetric behavior of the material. Strain hardening and softening of the yield surface, together with a number of flow rules, can be modeled. This model has been implemented into the SMC123 and CTH codes.

  2. Two-phase relative permeability models in reservoir engineering calculations

    Energy Technology Data Exchange (ETDEWEB)

    Siddiqui, S.; Hicks, P.J.; Ertekin, T.

    1999-01-15

    A comparison of ten two-phase relative permeability models is conducted using experimental, semianalytical and numerical approaches. Model predicted relative permeabilities are compared with data from 12 steady-state experiments on Berea and Brown sandstones using combinations of three white mineral oils and 2% CaCl1 brine. The model results are compared against the experimental data using three different criteria. The models are found to predict the relative permeability to oil, relative permeability to water and fractional flow of water with varying degrees of success. Relative permeability data from four of the experimental runs are used to predict the displacement performance under Buckley-Leverett conditions and the results are compared against those predicted by the models. Finally, waterflooding performances predicted by the models are analyzed at three different viscosity ratios using a two-dimensional, two-phase numerical reservoir simulator. (author)

  3. Chemically reacting supersonic flow calculation using an assumed PDF model

    Science.gov (United States)

    Farshchi, M.

    1990-01-01

    This work is motivated by the need to develop accurate models for chemically reacting compressible turbulent flow fields that are present in a typical supersonic combustion ramjet (SCRAMJET) engine. In this paper the development of a new assumed probability density function (PDF) reaction model for supersonic turbulent diffusion flames and its implementation into an efficient Navier-Stokes solver are discussed. The application of this model to a supersonic hydrogen-air flame will be considered.

  4. Extraproximal approach to calculating equilibriums in pure exchange models

    Science.gov (United States)

    Antipin, A. S.

    2006-10-01

    Models of economic equilibrium are a powerful tool of mathematical modeling of various markets. However, according to many publications, there are as yet no universal techniques for finding equilibrium prices that are solutions to such models. A technique of this kind that is a natural implementation of the Walras idea of tatonnements (i.e., groping for equilibrium prices) is proposed, and its convergence is proved.

  5. Long-Term Calculations with Large Air Pollution Models

    DEFF Research Database (Denmark)

    1999-01-01

    Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...

  6. Long-Term Calculations with Large Air Pollution Models

    DEFF Research Database (Denmark)

    1999-01-01

    Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998......Proceedings of the NATO Advanced Research Workshop on Large Scale Computations in Air Pollution Modelling, Sofia, Bulgaria, 6-10 July 1998...

  7. Carbon fiber dispersion models used for risk analysis calculations

    Science.gov (United States)

    1979-01-01

    For evaluating the downwind, ground level exposure contours from carbon fiber dispersion, two fiber release scenarios were chosen. The first is the fire and explosion release in which all of the fibers are released instantaneously. This model applies to accident scenarios where an explosion follows a short-duration fire in the aftermath of the accident. The second is the plume release scenario in which the total mass of fibers is released into the fire plume. This model applies to aircraft accidents where only a fire results. These models are described in detail.

  8. Mooring Model Experiment and Mooring Line Force Calculation

    Institute of Scientific and Technical Information of China (English)

    向溢; 谭家华; 杨建民; 张承懿

    2001-01-01

    Mooring model experiment and mooring line tension determination are of significance to the design of mooring systems and berthing structures. This paper mainly involves: (a) description and analysis of a mooring model experiment;(b) derivation of static equilibrium equations for a moored ship subjected to wind, current and waves; (c) solution of mo.oring equations with the Monte Carlo method; (d) qualitative analysis of effects of pier piles on mooring line forces. Special emphasis is placed on the derivation ofstatic equilibrium equations, solution method and the mooring model experiment.

  9. Good manufacturing practice for modelling air pollution: Quality criteria for computer models to calculate air pollution

    Science.gov (United States)

    Dekker, C. M.; Sliggers, C. J.

    To spur on quality assurance for models that calculate air pollution, quality criteria for such models have been formulated. By satisfying these criteria the developers of these models and producers of the software packages in this field can assure and account for the quality of their products. In this way critics and users of such (computer) models can gain a clear understanding of the quality of the model. Quality criteria have been formulated for the development of mathematical models, for their programming—including user-friendliness, and for the after-sales service, which is part of the distribution of such software packages. The criteria have been introduced into national and international frameworks to obtain standardization.

  10. Mathematical model partitioning and packing for parallel computer calculation

    Science.gov (United States)

    Arpasi, Dale J.; Milner, Edward J.

    1986-01-01

    This paper deals with the development of multiprocessor simulations from a serial set of ordinary differential equations describing a physical system. The identification of computational parallelism within the model equations is discussed. A technique is presented for identifying this parallelism and for partitioning the equations for parallel solution on a multiprocessor. Next, an algorithm which packs the equations into a minimum number of processors is described. The results of applying the packing algorithm to a turboshaft engine model are presented.

  11. The Martian Plasma Environment: Model Calculations and Observations

    Science.gov (United States)

    Lichtenegger, H. I. M.; Dubinin, E.; Schwingenschuh, K.; Riedler, W.

    Based on a modified version of the model of an induced martian magnetosphere developed by Luhmann (1990), the dynamics and spatial distribution of different planetary ion species is examined. Three main regions are identified: A cloud of ions travelling along cycloidal trajectories, a plasma mantle and a plasma sheet. The latter predominantly consists of oxygen ions of ionospheric origin with minor portions of light particles. Comparison of model results with Phobos-2 observations shows reasonable agreement.

  12. DWPF FLOWSHEET STUDIES WITH SIMULANT TO DETERMINE THE IMPACT OF NEXT GENERATION SOLVENT ON THE CPC PROCESS AND GLASS FORMULATION

    Energy Technology Data Exchange (ETDEWEB)

    Newell, J.; Peeler, D.; Edwards, T.; Hay, M.; Stone, M.

    2011-06-29

    As a part of the Actinide Removal Process (ARP)/Modular Caustic Side Solvent Extraction Unit (MCU) Life Extension Project, a next generation solvent (NGS), a new strip acid, and modified monosodium titanate (mMST) will be deployed. The NGS is comprised of four components: 0.050 M MaxCalix (extractant), 0.50 M Cs-7SB (modifier), 0.003 M guanidine-LIX-79, with the balance ({approx}74 wt%) being Isopar{reg_sign} L. The strip acid will be changed from dilute nitric acid to dilute boric acid (0.01 M). Because of these changes, experimental testing with the next generation solvent and mMST was required to determine the impact of these changes in 512-S and Defense Waste Processing Facility (DWPF) operations, as well as Chemical Process Cell (CPC), glass formulation activities, and melter operations. Because of these changes, experimental testing with the next generation solvent and mMST is required to determine the impact of these changes. A Technical Task Request (TTR) was issued to support the assessments of the impact of the next generation solvent and mMST on the downstream DWPF flowsheet unit. The TTR identified five tasks to be investigated: (1) CPC Flowsheet Demonstration for NGS; (2) Solvent Stability for DWPF CPC Conditions; (3) Glass Formulation Studies; (4) Boron Volatility and Melt Rate; and (5) CPC Flowsheet Demonstration for mMST.

  13. Lattice location of dopant atoms: An -body model calculation

    Indian Academy of Sciences (India)

    N K Deepak

    2010-03-01

    The channelling and scattering yields of 1 MeV -particles in the $\\langle 1 0 0 \\rangle$, $\\langle 1 1 0 \\rangle and $\\langle 1 1 1 \\rangle$ directions of silicon implanted with bismuth and ytterbium have been simulated using -body model. The close encounter yield from dopant atoms in silicon is determined from the flux density, using the Bontemps and Fontenille method. All previous works reported in literature so far have been done with computer programmes using a statistical analytical expression or by a binary collision model or a continuum model. These results at the best gave only the transverse displacement of the lattice site from the concerned channelling direction. Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above model is also applied to determine the location of ytterbium in silicon. The present values show good agreement with the experimental results.

  14. An hydrodynamic model for the calculation of oil spills trajectories

    Energy Technology Data Exchange (ETDEWEB)

    Paladino, Emilio Ernesto; Maliska, Clovis Raimundo [Santa Catarina Univ., Florianopolis, SC (Brazil). Dept. de Engenharia Mecanica. Lab. de Dinamica dos Fluidos Computacionais]. E-mails: emilio@sinmec.ufsc.br; maliska@sinmec.ufsc.br

    2000-07-01

    The aim of this paper is to present a mathematical model and its numerical treatment to forecast oil spills trajectories in the sea. The knowledge of the trajectory followed by an oil slick spilled on the sea is of fundamental importance in the estimation of potential risks for pipeline and tankers route selection, and in combating the pollution using floating barriers, detergents, etc. In order to estimate these slicks trajectories a new model, based on the mass and momentum conservation equations is presented. The model considers the spreading in the regimes when the inertial and viscous forces counterbalance gravity and takes into account the effects of winds and water currents. The inertial forces are considered for the spreading and the displacement of the oil slick, i.e., is considered its effects on the movement of the mass center of the slick. The mass loss caused by oil evaporation is also taken into account. The numerical model is developed in generalized coordinates, making the model easily applicable to complex coastal geographies. (author)

  15. Transmission resonance Raman spectroscopy: experimental results versus theoretical model calculations.

    Science.gov (United States)

    Gonzálvez, Alicia G; González Ureña, Ángel

    2012-10-01

    A laser spectroscopic technique is described that combines transmission and resonance-enhanced Raman inelastic scattering together with low laser power (view, a model for the Raman signal dependence on the sample thickness is also presented. Essentially, the model considers the sample to be homogeneous and describes the underlying physics using only three parameters: the Raman cross-section, the laser-radiation attenuation cross-section, and the Raman signal attenuation cross-section. The model was applied successfully to describe the sample-size dependence of the Raman signal in both β-carotene standards and carrot roots. The present technique could be useful for direct, fast, and nondestructive investigations in food quality control and analytical or physiological studies of animal and human tissues.

  16. A calculation model for the noise from steel railway bridges

    NARCIS (Netherlands)

    Janssens, M.H.A.; Thompson, D.J.

    1996-01-01

    The sound level of a train crossing a steel railway bridge is usually about 10 dB higher than on plain track. In the Netherlands there are many such bridges which, for practical reasons, cannot be replaced by more intrinsically quiet concrete bridges. A computational model is described for the

  17. A calculation model for the noise from steel railway bridges

    NARCIS (Netherlands)

    Janssens, M.H.A.; Thompson, D.J.

    1996-01-01

    The sound level of a train crossing a steel railway bridge is usually about 10 dB higher than on plain track. In the Netherlands there are many such bridges which, for practical reasons, cannot be replaced by more intrinsically quiet concrete bridges. A computational model is described for the estim

  18. Calculation of benchmarks with a shear beam model

    NARCIS (Netherlands)

    Ferreira, D.

    2015-01-01

    Fiber models for beam and shell elements allow for relatively rapid finite element analysis of concrete structures and structural elements. This project aims at the development of the formulation of such elements and a pilot implementation. Standard nonlinear fiber beam formulations do not account

  19. Glass viscosity calculation based on a global statistical modelling approach

    Energy Technology Data Exchange (ETDEWEB)

    Fluegel, Alex

    2007-02-01

    A global statistical glass viscosity model was developed for predicting the complete viscosity curve, based on more than 2200 composition-property data of silicate glasses from the scientific literature, including soda-lime-silica container and float glasses, TV panel glasses, borosilicate fiber wool and E type glasses, low expansion borosilicate glasses, glasses for nuclear waste vitrification, lead crystal glasses, binary alkali silicates, and various further compositions from over half a century. It is shown that within a measurement series from a specific laboratory the reported viscosity values are often over-estimated at higher temperatures due to alkali and boron oxide evaporation during the measurement and glass preparation, including data by Lakatos et al. (1972) and the recently published High temperature glass melt property database for process modeling by Seward et al. (2005). Similarly, in the glass transition range many experimental data of borosilicate glasses are reported too high due to phase separation effects. The developed global model corrects those errors. The model standard error was 9-17°C, with R^2 = 0.985-0.989. The prediction 95% confidence interval for glass in mass production largely depends on the glass composition of interest, the composition uncertainty, and the viscosity level. New insights in the mixed-alkali effect are provided.

  20. Aeroelastic Calculations Using CFD for a Typical Business Jet Model

    Science.gov (United States)

    Gibbons, Michael D.

    1996-01-01

    Two time-accurate Computational Fluid Dynamics (CFD) codes were used to compute several flutter points for a typical business jet model. The model consisted of a rigid fuselage with a flexible semispan wing and was tested in the Transonic Dynamics Tunnel at NASA Langley Research Center where experimental flutter data were obtained from M(sub infinity) = 0.628 to M(sub infinity) = 0.888. The computational results were computed using CFD codes based on the inviscid TSD equation (CAP-TSD) and the Euler/Navier-Stokes equations (CFL3D-AE). Comparisons are made between analytical results and with experiment where appropriate. The results presented here show that the Navier-Stokes method is required near the transonic dip due to the strong viscous effects while the TSD and Euler methods used here provide good results at the lower Mach numbers.

  1. Determination and evaluation of the results of fine slimes flotation under modern pulp flowsheet conditions

    Energy Technology Data Exchange (ETDEWEB)

    Antipenko, L.; Kravchenko, L.; Oparin, L.; Syvorotkin, A. [Sibniiugleobogashcheniya (Russian Federation)

    1998-12-31

    This paper concerns a study of the influence of metamorphism on coal slurry particle size composition. Kuznetsk basin coal (0.2 to 0.5 mm) was determined to be of low ash content, i.e. there was no need to process this coal. The relation of the size fraction 0.2 to 0.5 mm content to vitrinite content and to the degree of metamorphism has been estimated. On the basis of genetic characteristics and adsorption capacity of coal, the effect of size classification and separate pulp conditioning on the flotation of 0 to 0.5 mm coal is suggested. Floatability of size factions 0 to 0.5 mm and 0 to 0.1 mm was investigated. The imperfection coefficient of the laboratory flotation machine is 0.35 to 0.4. Separation efficiency (Ep) is 1.1 for coal slurry (0 to 0.5 mm) with a high degree of metamorphism and is 1.3 for the 0 to 0.2 mm size fraction. When floating the size fraction 0 to 0.1 mm the Ep is 1.5 to 1.7 for both low and high degrees of metamorphism. It is recommended that flotation machines of a pneumo-mechanical type be used for processing 0 to 0.2 mm coal. Three versions of possible pulp flowsheets are presented in this paper. 3 figs., 2 tabs.

  2. AFS-2 FLOWSHEET MODIFICATIONS TO ADDRESS THE INGROWTH OF PU(VI) DURING METAL DISSOLUTION

    Energy Technology Data Exchange (ETDEWEB)

    Crapse, K.; Rudisill, T.; O' Rourke, P.; Kyser, E.

    2014-07-02

    In support of the Alternate Feed Stock Two (AFS-2) PuO{sub 2} production campaign, Savannah River National Laboratory (SRNL) conducted a series of experiments concluding that dissolving Pu metal at 95°C using a 6–10 M HNO{sub 3} solution containing 0.05–0.2 M KF and 0–2 g/L B could reduce the oxidation of Pu(IV) to Pu(VI) as compared to dissolving Pu metal under the same conditions but at or near the boiling temperature. This flowsheet was demonstrated by conducting Pu metal dissolutions at 95°C to ensure that PuO{sub 2} solids were not formed during the dissolution. These dissolution parameters can be used for dissolving both Aqueous Polishing (AP) and MOX Process (MP) specification materials. Preceding the studies reported herein, two batches of Pu metal were dissolved in the H-Canyon 6.1D dissolver to prepare feed solution for the AFS-2 PuO{sub 2} production campaign. While in storage, UV-visible spectra obtained from an at-line spectrophotometer indicated the presence of Pu(VI). Analysis of the solutions also showed the presence of Fe, Ni, and Cr. Oxidation of Pu(IV) produced during metal dissolution to Pu(VI) is a concern for anion exchange purification. Anion exchange requires Pu in the +4 oxidation state for formation of the anionic plutonium(IV) hexanitrato complex which absorbs onto the resin. The presence of Pu(VI) in the anion feed solution would require a valence adjustment step to prevent losses. In addition, the presence of Cr(VI) would result in absorption of chromate ion onto the resin and could limit the purification of Pu from Cr which may challenge the purity specification of the final PuO{sub 2} product. Initial experiments were performed to quantify the rate of oxidation of Pu(IV) to Pu(VI) (presumed to be facilitated by Cr(VI)) as functions of the HNO{sub 3} concentration and temperature in simulated dissolution solutions containing Cr, Fe, and Ni. In these simulated Pu dissolutions studies, lowering the temperature from near boiling

  3. Variable-mass Thermodynamics Calculation Model for Gas-operated Automatic Weapon%Variable-mass Thermodynamics Calculation Model for Gas-operated Automatic Weapon

    Institute of Scientific and Technical Information of China (English)

    陈建彬; 吕小强

    2011-01-01

    Aiming at the fact that the energy and mass exchange phenomena exist between barrel and gas-operated device of the automatic weapon, for describing its interior ballistics and dynamic characteristics of the gas-operated device accurately, a new variable-mass thermodynamics model is built. It is used to calculate the automatic mechanism velocity of a certain automatic weapon, the calculation results coincide with the experimental results better, and thus the model is validated. The influences of structure parameters on gas-operated device' s dynamic characteristics are discussed. It shows that the model is valuable for design and accurate performance prediction of gas-operated automatic weapon.

  4. Nuclear model calculations and their role in space radiation research

    Science.gov (United States)

    Townsend, L. W.; Cucinotta, F. A.; Heilbronn, L. H.

    2002-01-01

    Proper assessments of spacecraft shielding requirements and concomitant estimates of risk to spacecraft crews from energetic space radiation requires accurate, quantitative methods of characterizing the compositional changes in these radiation fields as they pass through thick absorbers. These quantitative methods are also needed for characterizing accelerator beams used in space radiobiology studies. Because of the impracticality/impossibility of measuring these altered radiation fields inside critical internal body organs of biological test specimens and humans, computational methods rather than direct measurements must be used. Since composition changes in the fields arise from nuclear interaction processes (elastic, inelastic and breakup), knowledge of the appropriate cross sections and spectra must be available. Experiments alone cannot provide the necessary cross section and secondary particle (neutron and charged particle) spectral data because of the large number of nuclear species and wide range of energies involved in space radiation research. Hence, nuclear models are needed. In this paper current methods of predicting total and absorption cross sections and secondary particle (neutrons and ions) yields and spectra for space radiation protection analyses are reviewed. Model shortcomings are discussed and future needs presented. c2002 COSPAR. Published by Elsevier Science Ltd. All right reserved.

  5. User Guide for GoldSim Model to Calculate PA/CA Doses and Limits

    Energy Technology Data Exchange (ETDEWEB)

    Smith, F. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-10-31

    A model to calculate doses for solid waste disposal at the Savannah River Site (SRS) and corresponding disposal limits has been developed using the GoldSim commercial software. The model implements the dose calculations documented in SRNL-STI-2015-00056, Rev. 0 “Dose Calculation Methodology and Data for Solid Waste Performance Assessment (PA) and Composite Analysis (CA) at the Savannah River Site”.

  6. Mathematical Modeling for the Development of Equipment for Thermochemical Processing of Wood Waste in to Dimethyl Ether

    Science.gov (United States)

    Sadrtdinov, Almaz R.; Esmagilova, Liliya M.; Saldaev, Vladimir A.; Sattarova, Zulfiya G.; Mokhovikov, Alexey A.

    2016-08-01

    The paper describes the process of thermochemical wood waste processing in to dimethyl ether. The physical picture of the process of waste wood recycling was compiled and studied and the mathematical model in the form of differential and algebraic equations with initial and boundary conditions was developed on its basis. The mathematical model allows to determine the optimum operating parameters of synthesis gas producing process, suitable for the catalytic synthesis of dimethyl ether and to calculate the basic constructive parameters of the equipment flowsheet.

  7. Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models

    CERN Document Server

    Kadatskiy, Maxim A

    2015-01-01

    The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas--Fermi model, the Thomas--Fermi model with quantum and exchange corrections and the Hartree--Fock--Slater model are presented. The influences of the thermal motion and the interaction of ions are taken into account in the framework of three models: the ideal gas, the one-component plasma and the charged hard spheres. Calculations are performed in the pressure range from 1 to $10^7$ GPa. Calculated Hugoniots are compared with available experimental data.

  8. Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models

    Science.gov (United States)

    Kadatskiy, M. A.; Khishchenko, K. V.

    2015-11-01

    The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas-Fermi model, the Thomas-Fermi model with quantum and exchange corrections and the Hartree-Fock-Slater model are presented. The influences of the thermal motion and the interaction of ions are taken into account in the framework of three models: the ideal gas, the one-component plasma and the charged hard spheres. Calculations are performed in the pressure range from 1 to 107 GPa. Calculated Hugoniots are compared with available experimental data.

  9. Report for Treating Hanford LAW and WTP SW Simulants: Pilot Plant Mineralizing Flowsheet

    Energy Technology Data Exchange (ETDEWEB)

    Arlin Olson

    2012-02-28

    The US Department of Energy is responsible for managing the disposal of radioactive liquid waste in underground storage tanks at the Hanford site in Washington State. The Hanford waste treatment and immobilization plant (WPT) will separate the waste into a small volume of high level waste (HLW), containing most of the radioactive constituents, and a larger volume of low activity waste (LAW), containing most of the non-radioactive chemical and hazardous constituents. The HLW and LAW will be converted into immobilized waste forms for disposal. Currently there is inadequate LAW vitrification capacity planned at the WTP to complete the mission within the required timeframe. Therefore additional LAW capacity is required. One candidate supplemental treatment technology is the fluidized bed steam reformer process (FBSR). This report describes the demonstration testing of the FBSR process using a mineralizing flowsheet for treating simulated Hanford LAW and secondary waste from the WTP (WTP SW). The FBSR testing project produced leach-resistant solid products and environmentally compliant gaseous effluents. The solid products incorporated normally soluble ions into an alkali alumino-silicate (NaS) mineral matrix. Gaseous emissions were found to be within regulatory limits. Cesium and rhenium were captured in the mineralized products with system removal efficiencies of 99.999% and 99.998 respectively. The durability and leach performance of the FBSR granular solid were superior to the low activity reference material (LMR) glass standards. Normalized product consistency test (PCT) release rates for constituents of concern were approximately 2 orders of magnitude less than that of sodium in the Hanford glass [standard].

  10. A very simple dynamic soil acidification model for scenario analyses and target load calculations

    NARCIS (Netherlands)

    Posch, M.; Reinds, G.J.

    2009-01-01

    A very simple dynamic soil acidification model, VSD, is described, which has been developed as the simplest extension of steady-state models for critical load calculations and with an eye on regional applications. The model requires only a minimum set of inputs (compared to more detailed models) and

  11. Proposal for a new CAPE-OPEN Object Model

    Science.gov (United States)

    Process simulation applications require the exchange of significant amounts of data between the flowsheet environment, unit operation model, and thermodynamic server. Packing and unpacking various data types and exchanging data using structured text-based architectures, including...

  12. Online calculators for geomagnetic models at the National Geophysical Data Center

    Science.gov (United States)

    Ford, J. P.; Nair, M.; Maus, S.; McLean, S. J.

    2009-12-01

    NOAA’s National Geophysical Data Center at Boulder provides online calculators for geomagnetic field models. These models provide current and past values of the geomagnetic field on regional and global spatial scales. These calculators are popular among scientists, engineers and the general public across the world as a resource to compute geomagnetic field elements. We regularly update both the web interfaces and the underlying geomagnetic models. We have four different calculators to compute geomagnetic fields for different user applications. The declination calculators optionally use our World Magnetic Model (WMM) or the International Geomagnetic Reference Field (IGRF) to provide geomagnetic declination as well as its annual rate of change for the chosen location. All seven magnetic field components for a single day or for a range of years from 1900-present can obtained using our Magnetic Field Calculator IGRFWMM. Users can also compute magnetic field values (current and past) over an area using the IGRFGrid calculator. The USHistoric calculator uses a US declination model to compute the declination for the conterminous US from 1750 - present (data permitting). All calculators allow the user to enter the location either as a Zip Code or by specifying the geographic latitude and longitude.

  13. Recent Advances in the Microscopic Calculations of Level Densities by the Shell Model Monte Carlo Method

    Directory of Open Access Journals (Sweden)

    Alhassid Y.

    2014-04-01

    Full Text Available The shell model Monte Carlo (SMMC method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes 59−64Ni and of a heavy deformed rare-earth nucleus 162Dy and found them to be in close agreement with various experimental data sets.

  14. Recent Advances in the Microscopic Calculations of Level Densities by the Shell Model Monte Carlo Method

    CERN Document Server

    Alhassid, Y; Liu, S; Mukherjee, A; Nakada, H

    2014-01-01

    The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level densities in the presence of correlations. We review recent advances and applications of SMMC for the microscopic calculation of level densities. Recent developments include (i) a method to calculate accurately the ground-state energy of an odd-mass nucleus, circumventing a sign problem that originates in the projection on an odd number of particles, and (ii) a method to calculate directly level densities, which, unlike state densities, do not include the spin degeneracy of the levels. We calculated the level densities of a family of nickel isotopes $^{59-64}$Ni and of a heavy deformed rare-earth nucleus $^{162}$Dy and found them to be in close agreement with various experimental data sets.

  15. GLYCOLIC-NITRIC ACID FLOWSHEET DEMONSTRATION OF THE DWPF CHEMICAL PROCESSING CELL WITH MATRIX SIMULANTS AND SUPERNATE

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D.; Stone, M.; Newell, J.; Best, D.

    2012-05-07

    Savannah River Remediation (SRR) is evaluating changes to its current DWPF flowsheet to improve processing cycle times. This will enable the facility to support higher canister production while maximizing waste loading. Higher throughput is needed in the CPC since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the DWPF gas chromatographs (GC) and the potential for production of flammable quantities of hydrogen, reducing or eliminating the amount of formic acid used in the CPC is being developed. Earlier work at Savannah River National Laboratory has shown that replacing formic acid with an 80:20 molar blend of glycolic and formic acids has the potential to remove mercury in the SRAT without any significant catalytic hydrogen generation. This report summarizes the research completed to determine the feasibility of processing without formic acid. In earlier development of the glycolic-formic acid flowsheet, one run (GF8) was completed without formic acid. It is of particular interest that mercury was successfully removed in GF8, no formic acid at 125% stoichiometry. Glycolic acid did not show the ability to reduce mercury to elemental mercury in initial screening studies, which is why previous testing focused on using the formic/glycolic blend. The objective of the testing detailed in this document is to determine the viability of the nitric-glycolic acid flowsheet in processing sludge over a wide compositional range as requested by DWPF. This work was performed under the guidance of Task Technical and Quality Assurance Plan (TT and QAP). The details regarding the simulant preparation and analysis have been documented previously.

  16. GLYCOLIC-NITRIC ACID FLOWSHEET DEMONSTRATION OF THE DWPF CHEMICAL PROCESS CELL WITH SLUDGE AND SUPERNATE SIMULANTS

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D.; Stone, M.; Newell, J.; Best, D.; Zamecnik, J.

    2012-08-28

    Savannah River Remediation (SRR) is evaluating changes to its current Defense Waste Processing Facility (DWPF) flowsheet to improve processing cycle times. This will enable the facility to support higher canister production while maximizing waste loading. Higher throughput is needed in the Chemical Process Cell (CPC) since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the DWPF gas chromatographs (GC) and the potential for production of flammable quantities of hydrogen, reducing or eliminating the amount of formic acid used in the CPC is being developed. Earlier work at Savannah River National Laboratory has shown that replacing formic acid with an 80:20 molar blend of glycolic and formic acids has the potential to remove mercury in the SRAT without any significant catalytic hydrogen generation. This report summarizes the research completed to determine the feasibility of processing without formic acid. In earlier development of the glycolic-formic acid flowsheet, one run (GF8) was completed without formic acid. It is of particular interest that mercury was successfully removed in GF8, no formic acid at 125% stoichiometry. Glycolic acid did not show the ability to reduce mercury to elemental mercury in initial screening studies, which is why previous testing focused on using the formic/glycolic blend. The objective of the testing detailed in this document is to determine the viability of the nitric-glycolic acid flowsheet in processing sludge over a wide compositional range as requested by DWPF. This work was performed under the guidance of Task Technical and Quality Assurance Plan (TT&QAP). The details regarding the simulant preparation and analysis have been documented previously.

  17. BIEMS: A Fortran 90 Program for Calculating Bayes Factors for Inequality and Equality Constrained Models

    OpenAIRE

    Joris Mulder; Herbert Hoijtink; Christiaan de Leeuw

    2012-01-01

    This paper discusses a Fortran 90 program referred to as BIEMS (Bayesian inequality and equality constrained model selection) that can be used for calculating Bayes factors of multivariate normal linear models with equality and/or inequality constraints between the model parameters versus a model containing no constraints, which is referred to as the unconstrained model. The prior that is used under the unconstrained model is the conjugate expected-constrained posterior prior and the prior un...

  18. Improvements on Calculation Model of Theoretical Combustion Temperature in a Blast Furnace

    Institute of Scientific and Technical Information of China (English)

    WU Sheng-li; LIU Cheng-song; FU Chang-liang; XU Jian; KOU Ming-yin

    2011-01-01

    On the basis of the existing originally modified calculation models of theoretical combustion temperature(TCT),some factors,such as the combustion ratio of pulverized coal injection(PCI),the decomposition heat of PCI and the heat consumption of SiO2 in ash reduced in high temperature environment,were amended and improved to put forward a more comprehensive model for calculating TCT.The influences of each improvement on TCT were studied and the results were analyzed compared with those of traditional model and originally modified model,which showed that the present model could reflect the thermal state of a hearth more effectively.

  19. Model operator approach to the Lamb shift calculations in relativistic many-electron atoms

    CERN Document Server

    Shabaev, V M; Yerokhin, V A

    2013-01-01

    A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.

  20. Fast and accurate calculation of dilute quantum gas using Uehling-Uhlenbeck model equation

    Science.gov (United States)

    Yano, Ryosuke

    2017-02-01

    The Uehling-Uhlenbeck (U-U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U-U model equation. DSMC analysis based on the U-U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U-U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculating the viscosity coefficient of a Bose gas on the basis of the Green-Kubo expression and the shock layer of a dilute Bose gas around a cylinder.

  1. Hot DA white dwarf model atmosphere calculations: Including improved Ni PI cross sections

    CERN Document Server

    Preval, S P; Badnell, N R; Hubeny, I; Holberg, J B

    2016-01-01

    To calculate realistic models of objects with Ni in their atmospheres, accurate atomic data for the relevant ionization stages needs to be included in model atmosphere calculations. In the context of white dwarf stars, we investigate the effect of changing the Ni {\\sc iv}-{\\sc vi} bound-bound and bound-free atomic data has on model atmosphere calculations. Models including PICS calculated with {\\sc autostructure} show significant flux attenuation of up to $\\sim 80$\\% shortward of 180\\AA\\, in the EUV region compared to a model using hydrogenic PICS. Comparatively, models including a larger set of Ni transitions left the EUV, UV, and optical continua unaffected. We use models calculated with permutations of this atomic data to test for potential changes to measured metal abundances of the hot DA white dwarf G191-B2B. Models including {\\sc autostructure} PICS were found to change the abundances of N and O by as much as $\\sim 22$\\% compared to models using hydrogenic PICS, but heavier species were relatively unaf...

  2. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  3. Improved population balance model for straining-dominant deep bed filtration using network calculations

    DEFF Research Database (Denmark)

    Yuan, Hao; You, Zhenjiang; Shapiro, Alexander

    2013-01-01

    Colloidal-suspension flow in porous media is modelled simultaneously by the large scale population balance equations and by the microscale network model. The phenomenological parameter of the correlation length in the population balance model is determined from the network modelling. It is found ...... out that the correlation length in the population balance model depends on the particle size. This dependency calculated by two-dimensional network has the same tendency as that obtained from the laboratory tests in engineered porous media....

  4. Model-Based Radar Power Calculations for Ultra-Wideband (UWB) Synthetic Aperture Radar (SAR)

    Science.gov (United States)

    2013-06-01

    performance in complex scenarios. Among these scenarios are ground penetrating radar and forward-looking radar for landmine and improvised explosive...Model-Based Radar Power Calculations for Ultra-Wideband (UWB) Synthetic Aperture Radar (SAR) by Traian Dogaru ARL-TN-0548 June 2013...2013 Model-Based Radar Power Calculations for Ultra-Wideband (UWB) Synthetic Aperture Radar (SAR) Traian Dogaru Sensors and Electron

  5. Study on comparison of different methods to calculating sensitivity index of Jensen model

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Real coded Accelerating Genetic Algorithm (RAGA), Chaos Algorithm (CA) were used to solve the sensitivity index of Jensen model which is one of models of crop water production function. After comparing with the outcome of Least Square Regression (LSR), the result showed that RAGA not only had high accuracy and more effective, but also saved calculating time. The authors provides new effective methods for calculating index of crop water production function.

  6. Spatial modelling of marine organisms in Forsmark and Oskarshamn. Including calculation of physical predictor variables

    Energy Technology Data Exchange (ETDEWEB)

    Carlen, Ida; Nikolopoulos, Anna; Isaeus, Martin (AquaBiota Water Research, Stockholm (SE))

    2007-06-15

    GIS grids (maps) of marine parameters were created using point data from previous site investigations in the Forsmark and Oskarshamn areas. The proportion of global radiation reaching the sea bottom in Forsmark and Oskarshamn was calculated in ArcView, using Secchi depth measurements and the digital elevation models for the respective area. The number of days per year when the incoming light exceeds 5 MJ/m2 at the bottom was then calculated using the result of the previous calculations together with measured global radiation. Existing modelled grid-point data on bottom and pelagic temperature for Forsmark were interpolated to create surface covering grids. Bottom and pelagic temperature grids for Oskarshamn were calculated using point measurements to achieve yearly averages for a few points and then using regressions with existing grids to create new maps. Phytoplankton primary production in Forsmark was calculated using point measurements of chlorophyll and irradiance, and a regression with a modelled grid of Secchi depth. Distribution of biomass of macrophyte communities in Forsmark and Oskarshamn was calculated using spatial modelling in GRASP, based on field data from previous surveys. Physical parameters such as those described above were used as predictor variables. Distribution of biomass of different functional groups of fish in Forsmark was calculated using spatial modelling based on previous surveys and with predictor variables such as physical parameters and results from macrophyte modelling. All results are presented as maps in the report. The quality of the modelled predictions varies as a consequence of the quality and amount of the input data, the ecology and knowledge of the predicted phenomena, and by the modelling technique used. A substantial part of the variation is not described by the models, which should be expected for biological modelling. Therefore, the resulting grids should be used with caution and with this uncertainty kept in mind. All

  7. Analytical approach to calculation of response spectra from seismological models of ground motion

    Science.gov (United States)

    Safak, Erdal

    1988-01-01

    An analytical approach to calculate response spectra from seismological models of ground motion is presented. Seismological models have three major advantages over empirical models: (1) they help in an understanding of the physics of earthquake mechanisms, (2) they can be used to predict ground motions for future earthquakes and (3) they can be extrapolated to cases where there are no data available. As shown with this study, these models also present a convenient form for the calculation of response spectra, by using the methods of random vibration theory, for a given magnitude and site conditions. The first part of the paper reviews the past models for ground motion description, and introduces the available seismological models. Then, the random vibration equations for the spectral response are presented. The nonstationarity, spectral bandwidth and the correlation of the peaks are considered in the calculation of the peak response.

  8. A hybrid analytical model for open-circuit field calculation of multilayer interior permanent magnet machines

    Science.gov (United States)

    Zhang, Zhen; Xia, Changliang; Yan, Yan; Geng, Qiang; Shi, Tingna

    2017-08-01

    Due to the complicated rotor structure and nonlinear saturation of rotor bridges, it is difficult to build a fast and accurate analytical field calculation model for multilayer interior permanent magnet (IPM) machines. In this paper, a hybrid analytical model suitable for the open-circuit field calculation of multilayer IPM machines is proposed by coupling the magnetic equivalent circuit (MEC) method and the subdomain technique. In the proposed analytical model, the rotor magnetic field is calculated by the MEC method based on the Kirchhoff's law, while the field in the stator slot, slot opening and air-gap is calculated by subdomain technique based on the Maxwell's equation. To solve the whole field distribution of the multilayer IPM machines, the coupled boundary conditions on the rotor surface are deduced for the coupling of the rotor MEC and the analytical field distribution of the stator slot, slot opening and air-gap. The hybrid analytical model can be used to calculate the open-circuit air-gap field distribution, back electromotive force (EMF) and cogging torque of multilayer IPM machines. Compared with finite element analysis (FEA), it has the advantages of faster modeling, less computation source occupying and shorter time consuming, and meanwhile achieves the approximate accuracy. The analytical model is helpful and applicable for the open-circuit field calculation of multilayer IPM machines with any size and pole/slot number combination.

  9. Calculation Model for Current-voltage Relation of Silicon Quantum-dots-based Nano-memory

    Institute of Scientific and Technical Information of China (English)

    YANG Hong-guan; DAI Da-kang; YU Biao; SHANG Lin-lin; GUO You-hong

    2007-01-01

    Based on the capacitive coupling formalism, an analytic model for calculating the drain currents of the quantum-dots floating-gate memory cell is proposed. Using this model, one can calculate numerically the drain currents of linear, saturation and subthreshold regions of the device with/without charges stored on the floating dots. The read operation process of an n-channel Si quantum-dots floating-gate nano-memory cell is discussed after calculating the drain currents versus the drain to source voltages and control gate voltages in both high and low threshold states respectively.

  10. A Model for the Calculation of Velocity Reduction Behind A Plane Fishing Net

    Institute of Scientific and Technical Information of China (English)

    GUI Fu-kun; LI Yu-cheng; ZHAO Yun-peng; DONG Guo-hai

    2006-01-01

    A model for the calculation of velocity reduction behind a fishing net is proposed in this paper. Comparisons are made between the calculated results and experimental data. It is shown that by the application of the effective adjacent area coefficient of fluid flowing around a solid structure to the fishing net, the calculated results agree well with the experimental data. The model proposed in this paper can also be applied to the analysis of the velocity reduction within a fishing cage and can be introduced into the numerical simulation of the hydrodynamic behavior of fishing cages for the improvement of computational accuracy.

  11. Calculation of delayed-neutron energy spectra in a QRPA-Hauser-Feshbach model

    Energy Technology Data Exchange (ETDEWEB)

    Kawano, Toshihiko [Los Alamos National Laboratory; Moller, Peter [Los Alamos National Laboratory; Wilson, William B [Los Alamos National Laboratory

    2008-01-01

    Theoretical {beta}-delayed-neutron spectra are calculated based on the Quasiparticle Random-Phase Approximation (QRPA) and the Hauser-Feshbach statistical model. Neutron emissions from an excited daughter nucleus after {beta} decay to the granddaughter residual are more accurately calculated than in previous evaluations, including all the microscopic nuclear structure information, such as a Gamow-Teller strength distribution and discrete states in the granddaughter. The calculated delayed-neutron spectra agree reasonably well with those evaluations in the ENDF decay library, which are based on experimental data. The model was adopted to generate the delayed-neutron spectra for all 271 precursors.

  12. Huiles usagées : schémas IFP de raraffinage Ifp Flowsheets for Rerefining Used Oils

    Directory of Open Access Journals (Sweden)

    Audibert F.

    2006-11-01

    Full Text Available Tout bailleur de licence de procédés de reraffinage des huiles doit rester averti des multiples problèmes concernant ce sujet. Le schéma proposé doit assurer la flexibilité requise du fait des qualités variables de charges et de la législation sur l'environnement. Les schémas complets proposés par l'Institut Français du Pétrole (IFP comprennent un premier flash, une purification physique en profondeur et une étape de raffinage adaptée à la demande locale. Des détails sont donnés sur chaque séquence ainsi que les analyses des produits. Any licensor must be aware of the problems involved in the rerefining of used ails. The proposed flowsheet should ensure the desired flexibility with regard ta feedstockquality variations and environmental - regulation requirements. The complete flowsheets proposed by Institut Français du Pétrole (IFP include a first flash, an in-depth physical purification and a refining step adapted to the local demands. Details are given for each séquence along with product analyses.

  13. Bilinear slack span calculation model. Slack span calculations for high-temperature cables; Bilineares Berechnungsmodell fuer Durchhangberechnungen. Durchhangberechnungen bei Hochtemperaturleitern

    Energy Technology Data Exchange (ETDEWEB)

    Scheel, Joerg; Dib, Ramzi [Fachhochschule Giessen-Friedberg, Friedberg (Germany); Sassmannshausen, Achim [DB Energie GmbH, Frankfurt (Main) (Germany). Arbeitsgebiet Bahnstromleitungen Energieerzeugungs- und Uebertragungssysteme; Riedl, Markus [Eon Netz GmbH, Bayreuth (Germany). Systemtechnik Leitungen

    2010-12-13

    Increasingly, high-temperature cables are used in high-voltage grids. Beyond a given temperature level, their slack span cannot be calculated accurately by conventional simple linear methods. The contribution investigates the behaviour of composite cables at high operating temperatures and its influence on the slack span and presents a more accurate, bilingual calculation method. (orig.)

  14. Comparison of results of experimental research with numerical calculations of a model one-sided seal

    Directory of Open Access Journals (Sweden)

    Joachimiak Damian

    2015-06-01

    Full Text Available Paper presents the results of experimental and numerical research of a model segment of a labyrinth seal for a different wear level. The analysis covers the extent of leakage and distribution of static pressure in the seal chambers and the planes upstream and downstream of the segment. The measurement data have been compared with the results of numerical calculations obtained using commercial software. Based on the flow conditions occurring in the area subjected to calculations, the size of the mesh defined by parameter y+ has been analyzed and the selection of the turbulence model has been described. The numerical calculations were based on the measurable thermodynamic parameters in the seal segments of steam turbines. The work contains a comparison of the mass flow and distribution of static pressure in the seal chambers obtained during the measurement and calculated numerically in a model segment of the seal of different level of wear.

  15. Calculation of energy spectrum of $^{12}$C isotope with modified Yukawa potential by cluster models

    Indian Academy of Sciences (India)

    MOHAMMAD REZA SHOJAE; NAFISEH ROSHAN BAKHT

    2016-10-01

    In this paper, we have calculated the energy spectrum of 12C isotope in two-cluster models, $3\\alpha$ cluster model and $^8$Be + $\\alpha$ cluster model. We use the modified Yukawa potential for interaction between theclusters and solve the Schrödinger equation using Nikiforov–Uvarov method to calculate the energy spectrum. Then, we increase the accuracy by adding spin-orbit coupling and tensor force and solve them by perturbationtheory in both models. Finally, the calculated results for both models are compared with each other and with the experimental data. The results show that the isotope $^{12}$C should be considered as a three-$\\alpha$ cluster and themodified Yukawa potential is adaptable for cluster interactions.

  16. Multi-Scale Thermohydrologic Model Sensitivity-Study Calculations in Support of the SSPA

    Energy Technology Data Exchange (ETDEWEB)

    Glascoe, L G; Buscheck, T A; Loosmore, G A; Sun, Y

    2001-12-20

    The purpose of this calculation report is to document the thermohydrologic (TH) model calculations performed for the Supplemental Science and Performance Analysis (SSPA), Volume 1, Section 5 and Volume 2 (BSC 2001d [DIRS 155950], BSC 2001e [DIRS 154659]). The calculations are documented here in accordance with AP-3.12Q REV0 ICN4 [DIRS 154418]. The Technical Working Plan (Twp) for this document is TWP-NGRM-MD-000015 Real. These TH calculations were primarily conducted using three model types: (1) the Multiscale Thermohydrologic (MSTH) model, (2) the line-averaged-heat-source, drift-scale thermohydrologic (LDTH) model, and (3) the discrete-heat-source, drift-scale thermal (DDT) model. These TH-model calculations were conducted to improve the implementation of the scientific conceptual model, quantify previously unquantified uncertainties, and evaluate how a lower-temperature operating mode (LTOM) would affect the in-drift TH environment. Simulations for the higher-temperature operating mode (HTOM), which is similar to the base case analyzed for the Total System Performance Assessment for the Site Recommendation (TSPA-SR) (CRWMS M&O 2000j [DIRS 153246]), were also conducted for comparison with the LTOM. This Calculation Report describes (1) the improvements to the MSTH model that were implemented to reduce model uncertainty and to facilitate model validation, and (2) the sensitivity analyses conducted to better understand the influence of parameter and process uncertainty. The METHOD Section (Section 2) describes the improvements to the MSTH-model methodology and submodels. The ASSUMPTIONS Section (Section 3) lists the assumptions made (e.g., boundaries, material properties) for this methodology. The USE OF SOFTWARE Section (Section 4) lists the software, routines and macros used for the MSTH model and submodels supporting the SSPA. The CALCULATION Section (Section 5) lists the data used in the model and the manner in which the MSTH model is prepared and executed. And

  17. Advanced model for the calculation of meshing forces in spur gear planetary transmissions

    OpenAIRE

    Iglesias Santamaría, Miguel; Fernández del Rincón, Alfonso; Juan de Luna, Ana Magdalena de; Díez Ibarbia, Alberto; García Fernández, Pablo; Viadero Rueda, Fernando

    2015-01-01

    This paper presents a planar spur gear planetary transmission model, describing in great detail aspects such as the geometric definition of geometric overlaps and the contact forces calculation, thus facilitating the reproducibility of results by fellow researchers. The planetary model is based on a mesh model already used by the authors in the study of external gear ordinary transmissions. The model has been improved and extended to allow for the internal meshing simulation, taking into cons...

  18. Development of Efficient Flowsheet and Transient Modeling for Nuclear Heat Coupled Sulfur Iodine Cyclefor Hydrogen Production

    Energy Technology Data Exchange (ETDEWEB)

    Shripad T. Revankar; Nicholas R. Brown; Cheikhou Kane; Seungmin Oh

    2010-05-01

    The realization of the hydrogen as an energy carrier for future power sources relies on a practical method of producing hydrogen in large scale with no emission of green house gases. Hydrogen is an energy carrier which can be produced by a thermochemical water splitting process. The Sulfur-Iodine (SI) process is an example of a water splitting method using iodine and sulfur as recycling agents.

  19. Nitric-glycolic flowsheet reduction/oxidation (redox) model for the defense waste processing facility (DWPF)

    Energy Technology Data Exchange (ETDEWEB)

    Jantzen, C. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Williams, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Edwards, T. B. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Trivelpiece, C. L. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Ramsey, W. G. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-06-14

    Control of the REDuction/OXidation (REDOX) state of glasses containing high concentrations of transition metals, such as High Level Waste (HLW) glasses, is critical in order to eliminate processing difficulties caused by overly reduced or overly oxidized melts. Operation of a HLW melter at Fe+2/ΣFe ratios of between 0.09 and 0.33, retains radionuclides in the melt and thus the final glass. Specifically, long-lived radioactive 99Tc species are less volatile in the reduced Tc4+ state as TcO2 than as NaTcO4 or Tc2O7, and ruthenium radionuclides in the reduced Ru4+ state are insoluble RuO2 in the melt which are not as volatile as NaRuO4 where the Ru is in the +7 oxidation state. Similarly, hazardous volatile Cr6+ occurs in oxidized melt pools as Na2CrO4 or Na2Cr2O7, while the Cr+3 state is less volatile and remains in the melt as NaCrO2 or precipitates as chrome rich spinels. The melter REDOX control balances the oxidants and reductants from the feed and from processing additives such as antifoam.

  20. Coupling model for calculating prestress loss caused by relaxation loss, shrinkage, and creep of concrete

    Institute of Scientific and Technical Information of China (English)

    曹国辉; 胡佳星; 张锴

    2016-01-01

    The calculation model for the relaxation loss of concrete mentioned in the Code for Design of Highway Reinforced Concrete and Prestressed Concrete Bridges and Culverts(JTG D62—2004) wasmodified according to experimental data. Time-varying relaxation loss was considered in the new model. Moreover, prestressed reinforcement with varying lengths (caused by the shrinkage and creep of concrete) might influence the final values and the time-varying function of the forecast relaxation loss. Hence, the effects of concrete shrinkage and creep were considered when calculating prestress loss, which reflected the coupling relation between these effects and relaxation loss in concrete. Hence, the forecast relaxation loss of prestressed reinforcement under the effects of different initial stress levels at any time point can be calculated using the modified model. To simplify the calculation, the integral expression of the model can be changed into an algebraic equation. The accuracy of the result is related to the division of the periods within the ending time of deriving the final value of the relaxation loss of prestressed reinforcement. When the time division is reasonable, result accuracy is high. The modified model works excellently according to the comparison of the test results. The calculation result of the modified model mainly reflects the prestress loss values of prestressed reinforcement at each time point, which confirms that adopting the finding in practical applications is reasonable.

  1. A musculoskeletal lumbar and thoracic model for calculation of joint kinetics in the spine

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Yong Cheol; Ta, Duc manh; Koo, Seung Bum [Chung-Ang University, Seoul (Korea, Republic of); Jung Moon Ki [AnyBody Technology A/S, Aalborg (Denmark)

    2016-06-15

    The objective of this study was to develop a musculoskeletal spine model that allows relative movements in the thoracic spine for calculation of intra-discal forces in the lumbar and thoracic spine. The thoracic part of the spine model was composed of vertebrae and ribs connected with mechanical joints similar to anatomical joints. Three different muscle groups around the thoracic spine were inserted, along with eight muscle groups around the lumbar spine in the original model from AnyBody. The model was tested using joint kinematics data obtained from two normal subjects during spine flexion and extension, axial rotation and lateral bending motions beginning from a standing posture. Intra-discal forces between spine segments were calculated in a musculoskeletal simulation. The force at the L4-L5 joint was chosen to validate the model's prediction against the lumbar model in the original AnyBody model, which was previously validated against clinical data.

  2. SAMPLE AOR CALCULATION USING ANSYS AXISYMMETRIC PARAMETRIC MODEL FOR TANK SST-A

    Energy Technology Data Exchange (ETDEWEB)

    JULYK, L.J.; MACKEY, T.C.

    2003-06-19

    This document documents the ANSYS axisymmetric parametric model for single-shell tank A and provides sample calculation for analysis-of-record mechanical load conditions. The purpose of this calculation is to develop a parametric model for single shell tank (SST) A, and provide a sample analysis of SST-A tank based on analysis of record (AOR) loads. The SST-A model is based on buyer-supplied as-built drawings and information for the AOR for SSTs, encompassing the existing tank load conditions, and evaluates stresses and deformations throughout the tank and surrounding soil mass.

  3. SAMPLE AOR CALCULATION USING ANSYS AXISYMMETRIC PARAMETRIC MODEL FOR TANK SST-SX

    Energy Technology Data Exchange (ETDEWEB)

    JULYK, L.J.; MACKEY, T.C.

    2003-06-19

    This document documents the ANSYS axisymmetric parametric model for single-shell tank SX and provides sample calculation for analysis-of-record mechanical load conditions. The purpose of this calculation is to develop a parametric model for single shell tank (SST) SX, and provide a sample analysis of the SST-SX tank based on analysis of record (AOR) loads. The SST-SX model is based on buyer-supplied as-built drawings and information for the AOR for SSTs, encompassing the existing tank load conditions, and evaluates stresses and deformations throughout the tank and surrounding soil mass.

  4. SAMPLE AOR CALCULATION USING ANSYS AXISYMMETRIC PARAMETRIC MODEL FOR TANK SST-S

    Energy Technology Data Exchange (ETDEWEB)

    JULYK, L.J.; MACKEY, T.C.

    2003-06-19

    This document documents the ANSYS axisymmetric parametric model for single-shell tank S and provides sample calculation for analysis-of-record mechanical load conditions. The purpose of this calculation is to develop a parametric model for single shell tank (SST) S, and provide a sample analysis of SST-S tank based on analysis of record (AOR) loads. The SST-S model is based on buyer-supplied as-built drawings and information for the AOR for SSTs, encompassing the existing tank load conditions, and evaluates stresses and deformations throughout the tank and surrounding soil mass.

  5. A method for selecting the CIE standard general sky model with regard to calculating luminance distributions

    Science.gov (United States)

    Ferraro, Vittorio; Marinelli, Valerio; Mele, Marilena

    2013-04-01

    It is known that the best predictions of sky luminances are obtainable by the CIE 15 standard skies model, but the predictions by this model need knowledge of the measured luminance distributions themselves, since a criterion for selecting the type of sky starting from the irradiance values has not found until now. The authors propose a new simple method of applying the CIE model, based on the use of the sky index Si. A comparison between calculated luminance data and data measured in Arcavacata of Rende (Italy), Lyon (France) and Pamplona (Spain) show a good performance of this method in comparison with other methods of calculation of luminance existing in the literature.

  6. Power Loss Calculation and Thermal Modelling for a Three Phase Inverter Drive System

    Directory of Open Access Journals (Sweden)

    Z. Zhou

    2005-12-01

    Full Text Available Power losses calculation and thermal modelling for a three-phase inverter power system is presented in this paper. Aiming a long real time thermal simulation, an accurate average power losses calculation based on PWM reconstruction technique is proposed. For carrying out the thermal simulation, a compact thermal model for a three-phase inverter power module is built. The thermal interference of adjacent heat sources is analysed using 3D thermal simulation. The proposed model can provide accurate power losses with a large simulation time-step and suitable for a long real time thermal simulation for a three phase inverter drive system for hybrid vehicle applications.

  7. Mathematical Models For Calculating The Value Of Dynamic Viscosity Of A Liquid

    Directory of Open Access Journals (Sweden)

    Ślęzak M.

    2015-06-01

    Full Text Available The objective of this article is to review models for calculating the value of liquid dynamic viscosity. Issues of viscosity and rheological properties of liquid ferrous solutions are important from the perspective of modelling, along with the control of actual production processes related to the manufacturing of metals, including iron and steel. Conducted analysis within literature indicates that there are many theoretical considerations concerning the effect of viscosity of liquid metals solutions. The vast majority of models constitute a group of theoretical or semi-empirical equations, where thermodynamic parameters of solutions, or some parameters determined by experimental methods, are used for calculations of the dynamic viscosity coefficient.

  8. A Direct Calculation of Critical Exponents of Two-Dimensional Anisotropic Ising Model

    Institute of Scientific and Technical Information of China (English)

    XIONG Gang; WANG Xiang-Rong

    2006-01-01

    Using an exact solution of the one-dimensional quantum transverse-field Ising model, we calculate the critical exponents of the two-dimensional anisotropic classicalIsing model (IM). We verify that the exponents are the same as those of isotropic classical IM. Our approach provides an alternative means of obtaining and verifying these well-known results.

  9. Calculation of noise distribution in mesoscopic dynamics models for phase separation of multicomponent complex fluids

    NARCIS (Netherlands)

    vanVlimmeren, BAC; Fraaije, JGEM

    1996-01-01

    We present a simple method for the numerical calculation of the noise distribution in multicomponent functional Langevin models. The topic is of considerable importance, in view of the increased interest in the application of mesoscopic dynamics simulation models to phase separation of complex

  10. Corresponding-States and Parachor Models for the Calculation of Interfacial Tensions

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan

    1997-01-01

    -states model. The two models were tested on 86 pure substances, more than 30 binary and multicomponent mixtures, 11 naphtha reformate cuts, 6 petroleum cuts and 2 North Sea oil mixtures. The calculated results were found to be in good agreement with experimental data.Keywords: corresponding-states, parachor...

  11. Benchmark calculation of no-core Monte Carlo shell model in light nuclei

    CERN Document Server

    Abe, T; Otsuka, T; Shimizu, N; Utsuno, Y; Vary, J P; 10.1063/1.3584062

    2011-01-01

    The Monte Carlo shell model is firstly applied to the calculation of the no-core shell model in light nuclei. The results are compared with those of the full configuration interaction. The agreements between them are within a few % at most.

  12. Development of a risk-based mine closure cost calculation model

    CSIR Research Space (South Africa)

    Du Plessis, A

    2006-06-01

    Full Text Available The study summarised in this paper focused on expanding existing South African mine closure cost calculation models to provide a new model that incorporates risks, which could have an effect on the closure costs during the life cycle of the mine...

  13. Considerations on the Mathematical model for Calculating the Single-phase Grounding

    Directory of Open Access Journals (Sweden)

    TATAI Ildiko

    2013-05-01

    Full Text Available In this paper are presented the results obtained using a mathematical model, conceived in order to analyze the effects of grounding faults that occur in a medium voltage network. Measurements were made on a real electric network. Calculated results using the mathematical model are compared with the actual measurements.

  14. A discrete solvent reaction field model for calculating molecular linear response properties in solution

    NARCIS (Netherlands)

    Jensen, L; van Duijnen, PT; Snijders, JG

    2003-01-01

    A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discr

  15. The problem of margin calculation and its reduction via the p-median problem model

    NARCIS (Netherlands)

    Goldengorin, B.; Krushynskyi, D.; Kuzmenko, V.; Mastorakis, NE; Demiralp, M; Mladenov,; Bojkovic, Z

    2009-01-01

    The paper deals with a model for calculation of the regulatory margin on brokerage accounts. The model is based on the p-Median problem (PMP) that is known to be NP-hard. We use a pseudo-Boolean representation of the PMP and propose several problem size reduction and preprocessing techniques. Our co

  16. Diameter structure modeling and the calculation of plantation volume of black poplar clones

    Directory of Open Access Journals (Sweden)

    Andrašev Siniša

    2004-01-01

    Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.

  17. Microscopic interacting boson model calculations for even–even 128−138Ce nuclei

    Indian Academy of Sciences (India)

    Nurettin Turkan; Ismail Maras

    2007-05-01

    In this study, we determined the most appropriate Hamiltonian that is needed for the present calculations of energy levels and (2) values of 128−138Ce nuclei which have a mass around ≅ 130 using the interacting boson model (IBM). Using the best-fitted values of parameters in the Hamiltonian of the IBM-2, we have calculated energy levels and (2) values for a number of transitions in 128,130,132,134,136,138Ce. The results were compared with the previous experimental and theoretical (PTSM model) data and it was observed that they are in good agreement. Also some predictions of this model have better accuracy than those of PTSM model. It has turned out that the interacting boson approximation (IBA) is fairly reliable for calculating spectra in the entire set of 128,130,132,134,136,138Ce isotopes and the quality of the fits presented in this paper is acceptable.

  18. DEVELOPMENT OF CALCULATING MODEL APPLICABLE FOR CYLINDER WALL DYNAMIC HEAT TRANSFER

    Institute of Scientific and Technical Information of China (English)

    ZHONG Minjun; SHI Tielin

    2007-01-01

    In the calculation of submarine air conditioning load of the early stage, the obtained heat is regarded as cooling load. The confusion of the two words causing the cooling load figured out is abnormally high, and the change of air conditioning cooling load can not be indicated. In accordance with submarine structure and heat transfer characteristics of its inner components, Laplace transformation to heat conduction differential equation of cylinder wall is carried out. The dynamic calculation of submarine conditioning load based on this model is also conducted, and the results of calculation are compared with those of static cooling load calculation. It is concluded that the dynamic cooling load calculation methods can illustrate the change of submarine air conditioning cooling load more accurate than the static one.

  19. A model for calculating heat transfer coefficient concerning ethanol-water mixtures condensation

    Science.gov (United States)

    Wang, J. S.; Yan, J. J.; Hu, S. H.; Yang, Y. S.

    2010-03-01

    The attempt of the author in this research is made to calculate a heat transfer coefficient (HTC) by combining the filmwise theory with the dropwise notion for ethanol-water mixtures condensation. A new model, including ethanol concentration, vapor pressure and velocity, is developed by introducing a characteristic coefficient to combine the two mentioned-above theories. Under different concentration, pressure and velocity, the calculation is in comparison with experiment. It turns out that the calculation value is in good agreement with the experimental result; the maximal error is within ±30.1%. In addition, the model is applied to calculate related experiment in other literature and the values obtained agree well with results in reference.

  20. Rotational Isomeric State Model of Poly(vinylidene chloride) Based Upon ab Initio Electronic Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhi-jie; LIU Yu-hua; L(U) Zhong-yuan; LI Ze-sheng

    2009-01-01

    The rotational isomeric state(RIS) model was constructed for poly(vinylidene chloride)(PVDC) based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane(TCP) and 2,2,4,4,6, 6-hexachlorohep-tane(HCH). By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated cha-racteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and Cl-Cl long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.

  1. Polarizable Simulations with Second order Interaction Model – force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations

    Science.gov (United States)

    Kaminski, George A.; Ponomarev, Sergei Y.; Liu, Aibing B.

    2009-01-01

    We are presenting POSSIM (POlarizable Simulations with Second order Interaction Model) – a software package and a set of parameters designed for molecular simulations. The key feature of POSSIM is that the electrostatic polarization is taken into account using a previously introduced fast formalism. This permits cutting computational cost of using the explicit polarization by about an order of magnitude. In this article, parameters for water, methane, ethane, propane, butane, methanol and NMA are introduced. These molecules are viewed as model systems for protein simulations. We have achieved our goal of ca. 0.5 kcal/mol accuracy for gas-phase dimerization energies and no more than 2% deviations in liquid state heats of vaporization and densities. Moreover, free energies of hydration of the polarizable methane, ethane and methanol have been calculated using the statistical perturbation theory. These calculations are a model for calculating protein pKa shifts and ligand binding affinities. The free energies of hydration were found to be 2.12 kcal/mol, 1.80 kcal/mol and −4.95 kcal/mol for methane, ethane and methanol, respectively. The experimentally determined literature values are 1.91 kcal/mol, 1.83 kcal/mol and −5.11 kcal/mol. The POSSIM average error in these absolute free energies of hydration is only about 0.13 kcal/mol. Using the statistical perturbation theory with polarizable force fields is not widespread, and we believe that this work opens road to further development of the POSSIM force field and its applications for obtaining accurate energies in protein-related computer modeling. PMID:20209038

  2. BIEMS : A Fortran 90 Program for Calculating Bayes Factors for Inequality and Equality Constrained Models

    Directory of Open Access Journals (Sweden)

    Joris Mulder

    2012-01-01

    Full Text Available This paper discusses a Fortran 90 program referred to asBIEMS (Bayesian inequality and equality constrained model selection that can be used for calculating Bayes factors of multivariate normal linear models with equality and/or inequality constraints betweenthe model parameters versus a model containing no constraints, which is referred to as the unconstrained model. The prior that is used under the unconstrained model is the conjugate expected-constrained posterior prior and the prior under the constrained model is proportional to the unconstrained prior truncated in the constrained space. This results in Bayes factors that appropriately balance between model t and complexity for a broad class of constrained models. When the set of equality and/or inequality constraints in the model represents a hypothesis that applied researchers have in, for instance, (MAN(COVA, (multivariate regression, or repeated measurements, the obtained Bayes factor can be used to determine how much evidence is provided by the data in favor of the hypothesis in comparison to the unconstrained model. If several hypotheses are underinvestigation, the Bayes factors between the constrained models can be calculated using the obtained Bayes factors from BIEMS. Furthermore, posterior model probabilities of constrained models are provided which allows the user to compare the models directlywith each other.

  3. Theoretical Calculation of Rotational Bands of 179Pt in the Particle-Triaxial-Rotor Model

    Institute of Scientific and Technical Information of China (English)

    CHEN Guo-Jie; SONG Hui-Chao; LIU Yu-Xin

    2005-01-01

    Theoretical calculations have been performed for nucleus 179Pt in the particle-triaxial-rotor model with variable moment of inertia. The obtained energy spectrum agrees with the experimental data quite well. The calculated results indicate that the bands 1/2- and 7/2+ are triaxial deformation bands and originate mainly from the v[521]1/2- and v[633]7/2+ configurations respectively.

  4. Calculation of Energy Levels of Nucleus 127I in the Particle-Triaxial-Rotor Model

    Institute of Scientific and Technical Information of China (English)

    SONG Hui-Chao; LIU Yu-Xin; ZHANG Yu-Hu

    2004-01-01

    @@ Theoretical calculations have been performed for nucleus 127 I in the framework of the particle-triaxial-rotor model.The calculated results indicate that both the 5+2 and 7+2 bands are oblate deformed bands. Their configurations are associated with the πd5/2 [402] 52 and πg7/2[404] 72 orbitals and the strong mixing between them. Meanwhile a possible explanation of the strong mixing is given.

  5. A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation Modelling

    Science.gov (United States)

    2009-10-01

    Beattie - Bridgeman Virial expansion The above equations are suitable for moderate pressures and are usually based on either empirical constants...CR 2010-013 October 2009 A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation...Defence R&D Canada. A Review of Equation of State Models, Chemical Equilibrium Calculations and CERV Code Requirements for SHS Detonation

  6. Factors influencing separation distances against odour annoyance calculated by Gaussian and Lagrangian dispersion models

    Science.gov (United States)

    Piringer, Martin; Knauder, Werner; Petz, Erwin; Schauberger, Günther

    2016-09-01

    Direction-dependent separation distances to avoid odour annoyance, calculated with the Gaussian Austrian Odour Dispersion Model AODM and the Lagrangian particle diffusion model LASAT at two sites, are analysed and compared. The relevant short-term peak odour concentrations are calculated with a stability-dependent peak-to-mean algorithm. The same emission and meteorological data, but model-specific atmospheric stability classes are used. The estimate of atmospheric stability is obtained from three-axis ultrasonic anemometers using the standard deviations of the three wind components and the Obukhov stability parameter. The results are demonstrated for the Austrian villages Reidling and Weissbach with very different topographical surroundings and meteorological conditions. Both the differences in the wind and stability regimes as well as the decrease of the peak-to-mean factors with distance lead to deviations in the separation distances between the two sites. The Lagrangian model, due to its model physics, generally calculates larger separation distances. For worst-case calculations necessary with environmental impact assessment studies, the use of a Lagrangian model is therefore to be preferred over that of a Gaussian model. The study and findings relate to the Austrian odour impact criteria.

  7. Spatial calculating analysis model research of land-use change in urban fringe districts

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The spatial calculating analysis model is based on GIS overlay. It compartmental-izes the research district land into three spatial parts: unchanged part,converted part and increased part. By this method we can evaluate the numerical model and dynamic degree model for existing calculating changing speed of land-use. Fur-thermore the paper raises reviving the calculating analysis model of spatial infor-mation in order to predict the dynamic changing level of all sorts of land. More concretely speaking,the model is mainly to know the changing area and changing speed (increased or decreased) of different land classifications from the micro-cosmic angle and to clearly show the spatial distribution and spatio-temporal law for changing urban lands. We discover why the situation has taken place by com-bining social and economic conditions. The result indicates that the calculating analysis model of spatial information can derive more accurate procedure of spatial transference and increase of all kinds of land from the microcosmic angle. By this model and technology,we can make the research of spatio-temporal structure evolution in land-use be more systematical and deeper. The result will benefit the planning management of urban land-use of developed districts in China in the fu-ture.

  8. AN ACCURATE MODEL FOR CALCULATING CORRECTION OF PATH FLEXURE OF SATELLITE SIGNALS

    Institute of Scientific and Technical Information of China (English)

    LiYanxing; HuXinkang; ShuaiPing; ZhangZhongfu

    2003-01-01

    The propagation path of satellite signals in the atmosphere is a curve thus it,is very difficult to calculate its flexure correction accurately, a strict calculating expressions has so far not been derived. In this study, the flexure correction of the refraction curve is divided into two parts and their strict calculating expressions are derived. By use of the standard atmospheric model, the accurate flexure correction of the refraction curve is calculated for different zenith distance Z. On this basis, a calculation model is structured. This model is very simple in structure, convenient in use and high in accuracy. When Z is smaller than 85°,the accuracy of the correction exceeds 0.06mm. The flexure correction is basically proportional to tan2Z and increases rapidly with the increase of Z When Z>50°,the correction is smaller than 0.5 mm and can be neglected. When Z>50°, the correction must be made. When Z is 85°, 88° and 89° , the corrections are 198mm, 8.911m and 28.497 km, respectively. The calculation results shows that the correction estimate by Hopfield is correct when Z≤80°, but too small when Z=89°. The expression in this paper is applicable to any satellite.

  9. AN ACCURATE MODEL FOR CALCULATING CORRECTION OF PATH FLEXURE OF SATELLITE SIGNALS

    Institute of Scientific and Technical Information of China (English)

    Li Yanxing; Hu Xinkang; Shuai Ping; Zhang Zhongfu

    2003-01-01

    The propagation path of satellite signals in the atmosphere is a curve thus it.is very difficult to calculate its flexure correction accurately, a strict calculating expressions has so far not been derived. In this study, the flexure correction of the refraction curve is divided into two parts and their strict calculating expressions are derived. By use of the standard atmospheric model, the accurate flexure correction of the refraction curve is calculated for different zenith distance Z. On this basis, a calculation model is structured. This model is very simple in structure, convenient in use and high in accuracy. When Z is smaller than 85°, the accuracy of the correction exceeds 0.06 mm. The flexure correction is basically proportional to tan2Z and increases rapidly with the increase of Z When Z>50°,the correction is smaller than 0.5 mm and can be neglected.When Z>50°, the correction must be made. When Z is 85° , 88° and 89° , the corrections are 198mm, 8. 911 m and 28. 497 km, respectively. The calculation results shows that the correction estimate by Hopfield is correct when Z≤80 °, but too small when Z=89°. The expression in this paper is applicable to any satellite.

  10. Assessment model validity document. NAMMU: A program for calculating groundwater flow and transport through porous media

    Energy Technology Data Exchange (ETDEWEB)

    Cliffe, K.A.; Morris, S.T.; Porter, J.D. [AEA Technology, Harwell (United Kingdom)

    1998-05-01

    NAMMU is a computer program for modelling groundwater flow and transport through porous media. This document provides an overview of the use of the program for geosphere modelling in performance assessment calculations and gives a detailed description of the program itself. The aim of the document is to give an indication of the grounds for having confidence in NAMMU as a performance assessment tool. In order to achieve this the following topics are discussed. The basic premises of the assessment approach and the purpose of and nature of the calculations that can be undertaken using NAMMU are outlined. The concepts of the validation of models and the considerations that can lead to increased confidence in models are described. The physical processes that can be modelled using NAMMU and the mathematical models and numerical techniques that are used to represent them are discussed in some detail. Finally, the grounds that would lead one to have confidence that NAMMU is fit for purpose are summarised.

  11. Implementation of flowsheet change to minimize hydrogen and ammonia generation during chemical processing of high level waste in the defense waste processing facility

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, Dan P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Woodham, Wesley H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Williams, Matthew S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Newell, J. David [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Luther, Michelle C. [Auburn Univ., AL (United States); Brandenburg, Clayton H. [Univ.of South Carolina, Columbia, SC (United States)

    2016-09-27

    Testing was completed to develop a chemical processing flowsheet for the Defense Waste Processing Facility (DWPF), designed to vitrify and stabilize high level radioactive waste. DWPF processing uses a reducing acid (formic acid) and an oxidizing acid (nitric acid) to rheologically thin the slurry and complete the necessary acid base and reduction reactions (primarily mercury and manganese). Formic acid reduces mercuric oxide to elemental mercury, allowing the mercury to be removed during the boiling phase of processing through steam stripping. In runs with active catalysts, formic acid can decompose to hydrogen and nitrate can be reduced to ammonia, both flammable gases, due to rhodium and ruthenium catalysis. Replacement of formic acid with glycolic acid eliminates the generation of rhodium- and ruthenium-catalyzed hydrogen and ammonia. In addition, mercury reduction is still effective with glycolic acid. Hydrogen, ammonia and mercury are discussed in the body of the report. Ten abbreviated tests were completed to develop the operating window for implementation of the flowsheet and determine the impact of changes in acid stoichiometry and the blend of nitric and glycolic acid as it impacts various processing variables over a wide processing region. Three full-length 4-L lab-scale simulations demonstrated the viability of the flowsheet under planned operating conditions. The flowsheet is planned for implementation in early 2017.

  12. Implementation of flowsheet change to minimize hydrogen and ammonia generation during chemical processing of high level waste in the Defense Waste Processing Facility

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, Dan P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Woodham, Wesley H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Williams, Matthew S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Newell, J. David [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Luther, Michelle C. [Auburn Univ., AL (United States); Brandenburg, Clayton H. [Univ.of South Carolina, Columbia, SC (United States)

    2016-09-27

    Testing was completed to develop a chemical processing flowsheet for the Defense Waste Processing Facility (DWPF), designed to vitrify and stabilize high level radioactive waste. DWPF processing uses a reducing acid (formic acid) and an oxidizing acid (nitric acid) to rheologically thin the slurry and complete the necessary acid base and reduction reactions (primarily mercury and manganese). Formic acid reduces mercuric oxide to elemental mercury, allowing the mercury to be removed during the boiling phase of processing through steam stripping. In runs with active catalysts, formic acid can decompose to hydrogen and nitrate can be reduced to ammonia, both flammable gases, due to rhodium and ruthenium catalysis. Replacement of formic acid with glycolic acid eliminates the generation of rhodium- and ruthenium-catalyzed hydrogen and ammonia. In addition, mercury reduction is still effective with glycolic acid. Hydrogen, ammonia and mercury are discussed in the body of the report. Ten abbreviated tests were completed to develop the operating window for implementation of the flowsheet and determine the impact of changes in acid stoichiometry and the blend of nitric and glycolic acid as it impacts various processing variables over a wide processing region. Three full-length 4-L lab-scale simulations demonstrated the viability of the flowsheet under planned operating conditions. The flowsheet is planned for implementation in early 2017.

  13. A dynamic model for performance calculations of grid-connected horizontal axis wind turbines. Pt. 1; Description of the model

    Energy Technology Data Exchange (ETDEWEB)

    Sheinman, Y.; Rosen, A. (Technion-Israel Inst. of Tech., Haifa (Israel). Faculty of Aerospace Engineering)

    1991-01-01

    A new model for performance calculations of grid-connected horizontal axis wind turbines is presented. This model takes into account the important dynamic characteristics of the various components comprising the turbine system, including rotor, gear-box, generator, shafts, couplings and brakes, and the grid. There is a special effort to obtain an appropriate balance between efficiency and accuracy. The model is modular and thus offers an easy implementation of new sub-models for new components, or changing of existing sub-models. The complete model of the wind turbine system is nonlinear and thus complicated. Linearization of this model leads to an eigenvalue problem that helps in understanding the dynamic characteristics of the turbine. A special reduction technique helps in reducing the size of the model and as a result increasing the model efficiency without practically decreasing its accuracy for performance calculations. (author).

  14. Mean-Field Calculations for the Three-Dimensional Holstein Model

    Institute of Scientific and Technical Information of China (English)

    罗强; 刘川

    2002-01-01

    The electron-phonon Holstein model is studied in three spatial dimensions. It is argued that this model can be used to account for major features of the high-To BaPb1-xBixO3 and BaxK1-xBiO3 systems. Mean-field calculations are performed via a path integral representation of the model. Charge-density-wave order parameters and transition temperatures are obtained.

  15. AMORPHOUS SILICON ELECTRONIC STRUCTURE MODELING AND BASIC ELECTRO-PHYSICAL PARAMETERS CALCULATION

    Directory of Open Access Journals (Sweden)

    B. A. Golodenko

    2014-01-01

    Full Text Available Summary. The amorphous semiconductor has any unique processing characteristics and it is perspective material for electronic engineering. However, we have not authentic information about they atomic structure and it is essential knot for execution calculation they electronic states and electro physical properties. The author's methods give to us decision such problem. This method allowed to calculation the amorphous silicon modeling cluster atomics Cartesian coordinates, determined spectrum and density its electronic states and calculation the basics electro physical properties of the modeling cluster. At that determined numerical means of the energy gap, energy Fermi, electron concentration inside valence and conduction band for modeling cluster. The find results provides real ability for purposeful control to type and amorphous semiconductor charge carriers concentration and else provides relation between atomic construction and other amorphous substance physical properties, for example, heat capacity, magnetic susceptibility and other thermodynamic sizes.

  16. A new timing model for calculating the intrinsic timing resolution of a scintillator detector.

    Science.gov (United States)

    Shao, Yiping

    2007-02-21

    The coincidence timing resolution is a critical parameter which to a large extent determines the system performance of positron emission tomography (PET). This is particularly true for time-of-flight (TOF) PET that requires an excellent coincidence timing resolution (scintillator detector: scintillation decay time and total photoelectron yield from the photon-electron conversion. However, this calculation has led to significant errors when the coincidence timing resolution reaches 1 ns or less. In this paper, a bi-exponential timing model is derived and evaluated. The new timing model includes an additional parameter of a scintillator detector: scintillation rise time. The effect of rise time on the timing resolution has been investigated analytically, and the results reveal that the rise time can significantly change the timing resolution of fast scintillators that have short decay time constants. Compared with measured data, the calculations have shown that the new timing model significantly improves the accuracy in the calculation of timing resolutions.

  17. Minimal parameter implicit solvent model for ab initio electronic structure calculations

    CERN Document Server

    Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C

    2011-01-01

    We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.

  18. Development of project management data calculation models relating to dismantling of nuclear facilities. Contract research

    Energy Technology Data Exchange (ETDEWEB)

    Sukegawa, Takenori; Ohshima, Soichiro; Shiraishi, Kunio; Yanagihara, Satoshi [Department of Decommissioning and Waste Management, Tokai Research Establishment, Japan Atomic Energy Research Institute, Tokai Ibaraki (Japan)

    1999-02-01

    Labor-hours necessary for dismantling activities are generally estimated based on experience, for example, as a form of unit productivity factors such as the relationship between labor-hours and weight of components dismantled which were obtained by actual dismantling activities. The project management data calculation models together with unit productivity factors for basic dismantling work activities were developed by analyzing the data obtained from the Japan Power Demonstration Reactor (JPDR) dismantling project, which will be applicable to estimation of labor-hours in various dismantling conditions. Typical work breakdown structures were also prepared by categorizing repeatable basic dismantling work activities for effective planning of dismantling activities. The labor-hours for dismantling the JPDR components and structures were calculated by using the code system for management of reactor decommissioning (COSMARD), in which the work breakdown structures and the calculation models were contained. It was confirmed that the labor-hours could be easily estimated by COSMARD through the calculations. This report describes the labor-hour calculation models and application of these models to COSMARD. (author)

  19. Modification method of numerical calculation of heat flux over dome based on turbulence models

    Science.gov (United States)

    Zhang, Daijun; Luo, Haibo; Zhang, Junchao; Zhang, Xiangyue

    2016-10-01

    For the optical guidance system flying at low altitude and high speed, the calculation of turbulent convection heat transfer over its dome is the key to designing this kind of aircraft. RANS equations-based turbulence models are of high computation efficiency and their calculation accuracy can satisfy the engineering requirement. But for the calculation of the flow in the shock layer of strong entropy and pressure disturbances existence, especially of aerodynamic heat, some parameters in the RANS energy equation are necessary to be modified. In this paper, we applied turbulence models on the calculation of the heat flux over the dome of sphere-cone body at zero attack. Based on Billig's results, the shape and position of detached shock were extracted in flow field using multi-block structured grid. The thermal conductivity of the inflow was set to kinetic theory model with respect to temperature. When compared with Klein's engineering formula at the stagnation point, we found that the results of turbulent models were larger. By analysis, we found that the main reason of larger values was the interference from entropy layer to boundary layer. Then thermal conductivity of inflow was assigned a fixed value as equivalent thermal conductivity in order to compensate the overestimate of the turbulent kinetic energy. Based on the SST model, numerical experiments showed that the value of equivalent thermal conductivity was only related with the Mach number. The proposed modification approach of equivalent thermal conductivity for inflow in this paper could also be applied to other turbulence models.

  20. Polystochastic Models for Complexity

    CERN Document Server

    Iordache, Octavian

    2010-01-01

    This book is devoted to complexity understanding and management, considered as the main source of efficiency and prosperity for the next decades. Divided into six chapters, the book begins with a presentation of basic concepts as complexity, emergence and closure. The second chapter looks to methods and introduces polystochastic models, the wave equation, possibilities and entropy. The third chapter focusing on physical and chemical systems analyzes flow-sheet synthesis, cyclic operations of separation, drug delivery systems and entropy production. Biomimetic systems represent the main objective of the fourth chapter. Case studies refer to bio-inspired calculation methods, to the role of artificial genetic codes, neural networks and neural codes for evolutionary calculus and for evolvable circuits as biomimetic devices. The fifth chapter, taking its inspiration from systems sciences and cognitive sciences looks to engineering design, case base reasoning methods, failure analysis, and multi-agent manufacturing...

  1. The Calculation Model for Operation Cost of Coal Resources Development Based on ANN

    Institute of Scientific and Technical Information of China (English)

    刘海滨

    2004-01-01

    On the basis of analysis and selection of factors influencing operation cost of coal resources development, fuzzy set method and artificial neural network (ANN) were adopted to set up the classification analysis model of coal resources. The collected samples were classified by using this model. Meanwhile, the pattern recognition model for classifying of the coal resources was built according to the factors influencing operation cost. Based on the results achieved above, in the light of the theory of information diffusion, the calculation model for operation cost of coal resources development has been presented and applied in practice, showing that these models are reasonable.

  2. Recoilless fractions calculated with the nearest-neighbour interaction model by Kagan and Maslow

    Science.gov (United States)

    Kemerink, G. J.; Pleiter, F.

    1986-08-01

    The recoilless fraction is calculated for a number of Mössbauer atoms that are natural constituents of HfC, TaC, NdSb, FeO, NiO, EuO, EuS, EuSe, EuTe, SnTe, PbTe and CsF. The calculations are based on a model developed by Kagan and Maslow for binary compounds with rocksalt structure. With the exception of SnTe and, to a lesser extent, PbTe, the results are in reasonable agreement with the available experimental data and values derived from other models.

  3. Comparison of truncated shell model calculations in the laboratory and intrinsic systems

    Energy Technology Data Exchange (ETDEWEB)

    Catara, F.; Insolia, A.; Sambataro, M.; Maglione, E.; Vitturi, A.

    1985-08-01

    We perform, in the case of particles moving in a single-j level, shell model calculations in which the angular momentum of the individual pairs is restricted to a maximum value. The comparison with the full calculation shows the need for including at least the G pairs in the model space in order to reproduce the correct moments of inertia and transition rates of the different rotational bands. We also show that a level scheme very close to that obtained in the laboratory system can be alternatively obtained by angular momentum projection starting from intrinsic states evaluated in the intrinsic frame.

  4. CALCULATIONS OF STRETCHING VIBRATIONAL ENERGYLEVELS OF THE CH3I MOLECULE BY A NONLINEAR MODEL

    Institute of Scientific and Technical Information of China (English)

    ZHU JUN; GOU QING-QUAN

    2001-01-01

    A nonlinear model, i.e. the quantized discrete self-trapping equation, is applied to calculate the highly excited CH stretching vibrational energy levels of the CH3I molecule in the liquid phase at the electronic ground state up to n=8. The obtained results agree well with the experimental data and with those obtained from local mode model calculations. We note that the dominant feature of the methyl CH stretching vibrational energy levels of the CH3I molecule is a pattern of local mode pairs. When n > 7, all the vibrational energy of the CH3 group can nearly be localized on a single CH bond.

  5. On Calculating the Current-Voltage Characteristic of Multi-Diode Models for Organic Solar Cells

    CERN Document Server

    Roberts, Ken

    2016-01-01

    We provide an alternative formulation of the exact calculation of the current-voltage characteristic of solar cells which have been modeled with a lumped parameters equivalent circuit with one or two diodes. Such models, for instance, are suitable for describing organic solar cells whose current-voltage characteristic curve has an inflection point, also known as an S-shaped anomaly. Our formulation avoids the risk of numerical overflow in the calculation. It is suitable for implementation in Fortran, C or on micro-controllers.

  6. A Model to Calculate the Return on Investment After a Software Implementation

    Directory of Open Access Journals (Sweden)

    PADUAM, T. C.

    2015-06-01

    Full Text Available Currently the organization has been concerned with the analysis of the impact of IT investments. Economic pressures, combined with years of significant IT spending without demonstrating clear returns, forced companies to improve their financial practices and justify better and more clearly every penny invested way. Thus, this article presents the model to calculate the return on investment after deploying software. This model was generated from two experiments conducted in the laboratory and in the field, applied in southern Brazil, which showed effective action to catch the post-deployment time metrics. Nevertheless, this article may be applicable to all companies wishing to calculate the temporal return from a deployment

  7. Quantum-mechanical calculation of H on Ni(001) using a model potential based on first-principles calculations

    DEFF Research Database (Denmark)

    Mattsson, T.R.; Wahnström, G.; Bengtsson, L.

    1997-01-01

    First-principles density-functional calculations of hydrogen adsorption on the Ni (001) surface have been performed in order to get a better understanding of adsorption and diffusion of hydrogen on metal surfaces. We find good agreement with experiments for the adsorption energy, binding distance...

  8. Foundation of an analytical proton beamlet model for inclusion in a general proton dose calculation system

    CERN Document Server

    Ulmer, W

    2010-01-01

    We have developed a model for proton depth dose and lateral distributions based on Monte Carlo calculations (GEANT4) and an integration procedure of the Bethe-Bloch equation (BBE). The model accounts for the transport of primary and secondary protons, the creation of recoil protons and heavy recoil nuclei as well as lateral scattering of these contributions. The buildup, which is experimentally observed in higher energy depth dose curves, is modeled by inclusion of two different origins: 1. Secondary reaction protons with a contribution of ca. 65 % of the buildup (for monoenergetic protons). 2. Landau tails as well as Gaussian type of fluctuations for range straggling effects. All parameters of the model for initially monoenergetic proton beams have been obtained from Monte Carlo calculations or checked by them. Furthermore, there are a few parameters, which can be obtained by fitting the model to measured depth dose curves in order to describe individual characteristics of the beamline - the most important b...

  9. A model of the circulating blood for use in radiation dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hui, T.E.; Poston, J.W. Sr.

    1987-01-01

    Over the last few years there has been a significant increase in the use of radionuclides in leukocyte, platelet, and erythrocyte imaging procedures. Radiopharmaceutical used in these procedures are confined primarily to the blood, have short half-lives, and irradiate the body as they move through the circulatory system. There is a need for a model, to describe the circulatory system in an adult human, which can be used to provide radiation absorbed dose estimates for these procedures. A simplified model has been designed assuming a static circulatory system and including major organs of the body. The model has been incorporated into the MIRD phantom and calculations have been completed for a number of exposure situations and radionuclides of clinical importance. The model will be discussed in detail and results of calculations using this model will be presented.

  10. A model of the circulating blood for use in radiation dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hui, T.E.; Poston, J.W. Sr.

    1987-12-31

    Over the last few years there has been a significant increase in the use of radionuclides in leukocyte, platelet, and erythrocyte imaging procedures. Radiopharmaceutical used in these procedures are confined primarily to the blood, have short half-lives, and irradiate the body as they move through the circulatory system. There is a need for a model, to describe the circulatory system in an adult human, which can be used to provide radiation absorbed dose estimates for these procedures. A simplified model has been designed assuming a static circulatory system and including major organs of the body. The model has been incorporated into the MIRD phantom and calculations have been completed for a number of exposure situations and radionuclides of clinical importance. The model will be discussed in detail and results of calculations using this model will be presented.

  11. Propagation of Uncertainty in System Parameters of a LWR Model by Sampling MCNPX Calculations - Burnup Analysis

    Science.gov (United States)

    Campolina, Daniel de A. M.; Lima, Claubia P. B.; Veloso, Maria Auxiliadora F.

    2014-06-01

    For all the physical components that comprise a nuclear system there is an uncertainty. Assessing the impact of uncertainties in the simulation of fissionable material systems is essential for a best estimate calculation that has been replacing the conservative model calculations as the computational power increases. The propagation of uncertainty in a simulation using a Monte Carlo code by sampling the input parameters is recent because of the huge computational effort required. In this work a sample space of MCNPX calculations was used to propagate the uncertainty. The sample size was optimized using the Wilks formula for a 95th percentile and a two-sided statistical tolerance interval of 95%. Uncertainties in input parameters of the reactor considered included geometry dimensions and densities. It was showed the capacity of the sampling-based method for burnup when the calculations sample size is optimized and many parameter uncertainties are investigated together, in the same input.

  12. Unified description of pf-shell nuclei by the Monte Carlo shell model calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mizusaki, Takahiro; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Honma, Michio

    1998-03-01

    The attempts to solve shell model by new methods are briefed. The shell model calculation by quantum Monte Carlo diagonalization which was proposed by the authors is a more practical method, and it became to be known that it can solve the problem with sufficiently good accuracy. As to the treatment of angular momentum, in the method of the authors, deformed Slater determinant is used as the basis, therefore, for making angular momentum into the peculiar state, projected operator is used. The space determined dynamically is treated mainly stochastically, and the energy of the multibody by the basis formed as the result is evaluated and selectively adopted. The symmetry is discussed, and the method of decomposing shell model space into dynamically determined space and the product of spin and isospin spaces was devised. The calculation processes are shown with the example of {sup 50}Mn nuclei. The calculation of the level structure of {sup 48}Cr with known exact energy can be done with the accuracy of peculiar absolute energy value within 200 keV. {sup 56}Ni nuclei are the self-conjugate nuclei of Z=N=28. The results of the shell model calculation of {sup 56}Ni nucleus structure by using the interactions of nuclear models are reported. (K.I.)

  13. Unified description of pf-shell nuclei by the Monte Carlo shell model calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mizusaki, Takahiro; Otsuka, Takaharu [Tokyo Univ. (Japan). Dept. of Physics; Honma, Michio

    1998-03-01

    The attempts to solve shell model by new methods are briefed. The shell model calculation by quantum Monte Carlo diagonalization which was proposed by the authors is a more practical method, and it became to be known that it can solve the problem with sufficiently good accuracy. As to the treatment of angular momentum, in the method of the authors, deformed Slater determinant is used as the basis, therefore, for making angular momentum into the peculiar state, projected operator is used. The space determined dynamically is treated mainly stochastically, and the energy of the multibody by the basis formed as the result is evaluated and selectively adopted. The symmetry is discussed, and the method of decomposing shell model space into dynamically determined space and the product of spin and isospin spaces was devised. The calculation processes are shown with the example of {sup 50}Mn nuclei. The calculation of the level structure of {sup 48}Cr with known exact energy can be done with the accuracy of peculiar absolute energy value within 200 keV. {sup 56}Ni nuclei are the self-conjugate nuclei of Z=N=28. The results of the shell model calculation of {sup 56}Ni nucleus structure by using the interactions of nuclear models are reported. (K.I.)

  14. Continuous energy Monte Carlo calculations for randomly distributed spherical fuels based on statistical geometry model

    Energy Technology Data Exchange (ETDEWEB)

    Murata, Isao [Osaka Univ., Suita (Japan); Mori, Takamasa; Nakagawa, Masayuki; Itakura, Hirofumi

    1996-03-01

    The method to calculate neutronics parameters of a core composed of randomly distributed spherical fuels has been developed based on a statistical geometry model with a continuous energy Monte Carlo method. This method was implemented in a general purpose Monte Carlo code MCNP, and a new code MCNP-CFP had been developed. This paper describes the model and method how to use it and the validation results. In the Monte Carlo calculation, the location of a spherical fuel is sampled probabilistically along the particle flight path from the spatial probability distribution of spherical fuels, called nearest neighbor distribution (NND). This sampling method was validated through the following two comparisons: (1) Calculations of inventory of coated fuel particles (CFPs) in a fuel compact by both track length estimator and direct evaluation method, and (2) Criticality calculations for ordered packed geometries. This method was also confined by applying to an analysis of the critical assembly experiment at VHTRC. The method established in the present study is quite unique so as to a probabilistic model of the geometry with a great number of spherical fuels distributed randomly. Realizing the speed-up by vector or parallel computations in future, it is expected to be widely used in calculation of a nuclear reactor core, especially HTGR cores. (author).

  15. Program realization of mathematical model of kinetostatical calculation of flat lever mechanisms

    Directory of Open Access Journals (Sweden)

    M. A. Vasechkin

    2016-01-01

    Full Text Available Global computerization determined the dominant position of the analytical methods for the study of mechanisms. As a result, kinetostatics analysis of mechanisms using software packages is an important part of scientific and practical activities of engineers and designers. Therefore, software implementation of mathematical models kinetostatical calculating mechanisms is of practical interest. The mathematical model obtained in [1]. In the language of Turbo Pascal developed a computer procedure that calculates the forces in kinematic pairs in groups Assur (GA and a balancing force at the primary level. Before use appropriate computational procedures it is necessary to know all external forces and moments acting on the GA and to determine the inertial forces and moments of inertia forces. The process of calculations and constructions of the provisions of the mechanism can be summarized as follows. Organized cycle in which to calculate the position of an initial link of the mechanism. Calculate the position of the remaining links of the mechanism by referring to relevant procedures module DIADA in GA [2,3]. Using the graphics mode of the computer displaying on the display the position of the mechanism. The computed inertial forces and moments of inertia forces. Turning to the corresponding procedures of the module, calculated all the forces in kinematic pairs and the balancing force at the primary level. In each kinematic pair build forces and their direction with the help of simple graphical procedures. The magnitude of these forces and their direction are displayed in a special window with text mode. This work contains listings of the test programs MyTеst, is an example of using computing capabilities of the developed module. As a check on the calculation procedures of module in the program is reproduced an example of calculating the balancing forces according to the method of Zhukovsky (Zhukovsky lever.

  16. A single-source photon source model of a linear accelerator for Monte Carlo dose calculation.

    Science.gov (United States)

    Nwankwo, Obioma; Glatting, Gerhard; Wenz, Frederik; Fleckenstein, Jens

    2017-01-01

    To introduce a new method of deriving a virtual source model (VSM) of a linear accelerator photon beam from a phase space file (PSF) for Monte Carlo (MC) dose calculation. A PSF of a 6 MV photon beam was generated by simulating the interactions of primary electrons with the relevant geometries of a Synergy linear accelerator (Elekta AB, Stockholm, Sweden) and recording the particles that reach a plane 16 cm downstream the electron source. Probability distribution functions (PDFs) for particle positions and energies were derived from the analysis of the PSF. These PDFs were implemented in the VSM using inverse transform sampling. To model particle directions, the phase space plane was divided into a regular square grid. Each element of the grid corresponds to an area of 1 mm2 in the phase space plane. The average direction cosines, Pearson correlation coefficient (PCC) between photon energies and their direction cosines, as well as the PCC between the direction cosines were calculated for each grid element. Weighted polynomial surfaces were then fitted to these 2D data. The weights are used to correct for heteroscedasticity across the phase space bins. The directions of the particles created by the VSM were calculated from these fitted functions. The VSM was validated against the PSF by comparing the doses calculated by the two methods for different square field sizes. The comparisons were performed with profile and gamma analyses. The doses calculated with the PSF and VSM agree to within 3% /1 mm (>95% pixel pass rate) for the evaluated fields. A new method of deriving a virtual photon source model of a linear accelerator from a PSF file for MC dose calculation was developed. Validation results show that the doses calculated with the VSM and the PSF agree to within 3% /1 mm.

  17. The change characteristics of the calculated wind wave fields near lateral boundaries with SWAN model

    Institute of Scientific and Technical Information of China (English)

    ZHANG Hongsheng; ZHAO Jiachen; LI Penghui; YUE Wenhan; WANG Zhenxiang

    2016-01-01

    Since the wind wave model Simulating Waves Nearshore (SWAN) cannot effectively simulate the wave fields near the lateral boundaries, the change characteristics and the distortion ranges of calculated wave factors including wave heights, periods, directions, and lengths near the lateral boundaries of calculation domain are carefully studied in the case of different water depths and wind speeds respectively. The calculation results show that the effects of the variety of water depth and wind speed on the modeled different wave factors near the lateral boundaries are different. In the case of a certain wind speed, the greater the water depth is, the greater the distortion range is. In the case of a certain water depth, the distortion ranges defined by the relative errors of wave heights, periods, and lengths are different from those defined by the absolute errors of the corresponding wave factors. Moreover, the distortion ranges defined by the relative errors decrease with the increase of wind speed;whereas the distortion ranges defined by the absolute errors change a little with the variety of wind speed. The distortion range of wave direction decreases with the increase of wind speed. The calculated wave factors near the lateral boundaries with the SWAN model in the actual physical areas, such as Lake Taihu and Lake Dianshan considered in this study, are indeed distorted if the calculation domains are not enlarged on the basis of actual physical areas. Therefore, when SWAN is employed to calculate the wind wave fields near the shorelines of sea or inland lakes, the appropriate approaches must be adopted to reduce the calculation errors.

  18. Impact of Salt Waste Processing Facility Streams on the Nitric-Glycolic Flowsheet in the Chemical Processing Cell

    Energy Technology Data Exchange (ETDEWEB)

    Martino, C. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-08-08

    An evaluation of the previous Chemical Processing Cell (CPC) testing was performed to determine whether the planned concurrent operation, or “coupled” operations, of the Defense Waste Processing Facility (DWPF) with the Salt Waste Processing Facility (SWPF) has been adequately covered. Tests with the nitricglycolic acid flowsheet, which were both coupled and uncoupled with salt waste streams, included several tests that required extended boiling times. This report provides the evaluation of previous testing and the testing recommendation requested by Savannah River Remediation. The focus of the evaluation was impact on flammability in CPC vessels (i.e., hydrogen generation rate, SWPF solvent components, antifoam degradation products) and processing impacts (i.e., acid window, melter feed target, rheological properties, antifoam requirements, and chemical composition).

  19. Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model.

    Science.gov (United States)

    Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Chen, Chun-Nan; Wang, Wan-Tsang; Hsu, Yu-Chi; Ren, Chung-Yuan; Lee, Meng-En; Wu, Chieh-Lung; Gau, Ming-Hong

    2012-10-17

    We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

  20. Evaluating and Improving Semi-analytic modelling of Dust in Galaxies based on Radiative Transfer Calculations

    CERN Document Server

    Fontanot, Fabio; Silva, Laura; Monaco, Pierluigi; Skibba, Ramin; 10.1111/j.1365-2966.2008.14126.x

    2009-01-01

    The treatment of dust attenuation is crucial in order to compare the predictions of galaxy formation models with multiwavelength observations. Most past studies have either used simple analytic prescriptions or else full radiative transfer (RT) calculations. Here, we couple star formation histories and morphologies predicted by the semi-analytic galaxy formation model MORGANA with RT calculations from the spectrophotometric and dust code GRASIL to create a library of galaxy SEDs from the UV/optical through the far Infrared, and compare the predictions of the RT calculations with analytic prescriptions. We consider a low and high redshift sample, as well as an additional library constructed with empirical, non-cosmological star formation histories and simple (pure bulge or disc) morphologies. Based on these libraries, we derive fitting formulae for the effective dust optical depth as a function of galaxy physical properties such as metallicity, gas mass, and radius. We show that such fitting formulae can predi...

  1. A dynamic model to calculate cadmium concentrations in bovine tissues from basic soil characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Waegeneers, Nadia, E-mail: nadia.waegeneers@var.fgov.be; Ruttens, Ann; De Temmerman, Ludwig

    2011-06-15

    A chain model was developed to calculate the flow of cadmium from soil, drinking water and feed towards bovine tissues. The data used for model development were tissue Cd concentrations of 57 bovines and Cd concentrations in soil, feed and drinking water, sampled at the farms were the bovines were reared. Validation of the model occurred with a second set of measured tissue Cd concentrations of 93 bovines of which age and farm location were known. The exposure part of the chain model consists of two parts: (1) a soil-plant transfer model, deriving cadmium concentrations in feed from basic soil characteristics (pH and organic matter content) and soil Cd concentrations, and (2) bovine intake calculations, based on typical feed and water consumption patterns for cattle and Cd concentrations in feed and drinking water. The output of the exposure model is an animal-specific average daily Cd intake, which is then taken forward to a kinetic uptake model in which time-dependent Cd concentrations in bovine tissues are calculated. The chain model was able to account for 65%, 42% and 32% of the variation in observed kidney, liver and meat Cd concentrations in the validation study. - Research highlights: {yields} Cadmium transfer from soil, drinking water and feed to bovine tissues was modeled. {yields} The model was based on 57 bovines and corresponding feed and soil Cd concentrations. {yields} The model was validated with an independent data set of 93 bovines. {yields} The model explained 65% of variation in kidney Cd in the validation study.

  2. Comparison of Steady-State SVC Models in Load Flow Calculations

    DEFF Research Database (Denmark)

    Chen, Peiyuan; Chen, Zhe; Bak-Jensen, Birgitte

    2008-01-01

    This paper compares in a load flow calculation three existing steady-state models of static var compensator (SVC), i.e. the generator-fixed susceptance model, the total susceptance model and the firing angle model. The comparison is made in terms of the voltage at the SVC regulated bus, equivalent...... SVC susceptance at the fundamental frequency and the load flow convergence rate both when SVC is operating within and on the limits. The latter two models give inaccurate results of the equivalent SVC susceptance as compared to the generator model due to the assumption of constant voltage when the SVC...... is operating within the limits. This may underestimate or overestimate the SVC regulating capability. Two modified models are proposed to improve the SVC regulated voltage according to its steady-state characteristic. The simulation results of the two modified models show the improved accuracy...

  3. Comparison of the elastic coefficients and Calculation Models of the Mechanical Behavior one- Dimensional Composites

    Directory of Open Access Journals (Sweden)

    Saleh Alsubari

    2011-09-01

    Full Text Available In this paper, we present the mechanical models that are devoted to the elastic properties of one-dimensional composite. We have compared the equivalent coefficients of one-dimensional composite, resulting from different models. The validation of the results was made through effective experiments on a one-dimensional composite consisting of fibers of alumina and a matrix of aluminum. This study allows us to better assess the rigidity of composite structures, and the results of calculation of the mechanical behavior, resulting from each model. It appears that the finite element model is the best suited to the approach of a refined conception. For more insurance, we have chosen to make our calculations by finite element in the three-dimensional case, using the technique of homogenization by asymptotic development.

  4. Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water

    CERN Document Server

    Haji-Akbari, Amir

    2015-01-01

    Ice formation is ubiquitous in nature, with important consequences in a variety of systems and environments, including biological cells [1], soil [2], aircraft [3], transportation infrastructure [4] and atmospheric clouds [5,6]. However, its intrinsic kinetics and microscopic mechanism are difficult to discern with current experiments. Molecular simulations of ice nucleation are also challenging, and direct rate calculations have only been performed for coarse-grained models of water [7-9]. For the more realistic molecular models, only indirect estimates have been obtained, e.g.~by assuming the validity of classical nucleation theory [10]. Here, we use a path sampling approach to perform the first direct rate calculation of homogeneous nucleation of ice in a molecular model of water. We use TIP4P/Ice [11], the most accurate among the existing molecular models for studying ice polymorphs. By using a novel topological order parameter for distinguishing different polymorphs, we are able to identify a freezing me...

  5. Monte Carlo calculation model for heat radiation of inclined cylindrical flames and its application

    Science.gov (United States)

    Chang, Zhangyu; Ji, Jingwei; Huang, Yuankai; Wang, Zhiyi; Li, Qingjie

    2017-02-01

    Based on Monte Carlo method, a calculation model and its C++ calculating program for radiant heat transfer from an inclined cylindrical flame are proposed. In this model, the total radiation energy of the inclined cylindrical flame is distributed equally among a certain number of energy beams, which are emitted randomly from the flame surface. The incident heat flux on a surface is calculated by counting the number of energy beams which could reach the surface. The paper mainly studies the geometrical evaluation criterion for validity of energy beams emitted by inclined cylindrical flames and received by other surfaces. Compared to Mudan's formula results for a straight cylinder or a cylinder with 30° tilt angle, the calculated view factors range from 0.0043 to 0.2742 and the predicted view factors agree well with Mudan's results. The changing trend and values of incident heat fluxes computed by the model is consistent with experimental data measured by Rangwala et al. As a case study, incident heat fluxes on a gasoline tank, both the side and the top surface are calculated by the model. The heat radiation is from an inclined cylindrical flame generated by another 1000 m3 gasoline tank 4.6 m away from it. The cone angle of the flame to the adjacent oil tank is 45° and the polar angle is 0°. The top surface and the side surface of the tank are divided into 960 and 5760 grids during the calculation, respectively. The maximum incident heat flux on the side surface is 39.64 and 51.31 kW/m2 on the top surface. Distributions of the incident heat flux on the surface of the oil tank and on the ground around the fire tank are obtained, too.

  6. A new simulation model for calculating the internal exposure of some radionuclides

    Directory of Open Access Journals (Sweden)

    Mahrous Ayman

    2009-01-01

    Full Text Available A new model based on a series of mathematical functions for estimating excretion rates following the intake of nine different radionuclides is presented in this work. The radionuclides under investigation are: cobalt, iodine, cesium, strontium, ruthenium, radium, thorium, plutonium, and uranium. The committed effective dose has been calculated by our model so as to obtain the urinary and faecal excretion rates for each radionuclide. The said model is further validated by a comparison with the widely spread Mondal software and a simulation program. The results obtained show a harmony between the Mondal package and the model we have constructed.

  7. Calculation of Surface Tensions of Polar Mixtures with a Simplified Gradient Theory Model

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan

    1996-01-01

    Key Words: Thermodynamics, Simplified Gradient Theory, Surface Tension, Equation of state, Influence Parameter.In this work, assuming that the number densities of each component in a mixture across the interface between the coexisting vapor and liquid phases are linearly distributed, we developed...... a simplified gradient theory (SGT) model for computing surface tensions. With this model, it is not required to solve the time-consuming density profile equations of the gradient theory model. The SRK EOS was applied to calculate the properties of the homogeneous fluid. First, the SGT model was used to predict...

  8. Development of a Coolant Analysis Model for the Sodium Reactivity Calculation in the KALIMER Core

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Won Pyo; Lee, Yong Bum

    2006-06-15

    The present research concerns about developing a computational algorithm for the analysis of post boiling fuel temperature, based on the sodium boiling model proposed by USNRC. The model selection comes from the fact that the analysis of LMR sodium boiling had already been done using this model being coupled with SSC-L, and therefore its theory is believed to be a quite adequate option for compatibility to SSC-K. Physical phenomena characterizing UTO, ULOF, and ULOHS for KALIMER are analyzed for evaluation of the developed algorithm. The results obtained from the calculation are also compared with those of a previous model to confirm physical consistencies.

  9. Dynamic mathematical model and numerical calculation method on spontaneous combustion of loose coal

    Institute of Scientific and Technical Information of China (English)

    WEN Hu(文虎)

    2003-01-01

    Through the experiment of coal spontaneous combustion and relationship particle size with oxidation character of loose coal, some calculation formula of characteristic parameters is got in the process of coal spontaneous combustion. According to these theories of porous medium hydrodynamics, mass transfer and heat transfer, mathematical models of air leak field, oxygen concentration field and temperature field are set up. Through experimental and theoretical analysis, 3-D dynamic mathematical model of coal spontaneous combustion is set up. The method of ascertaining boundary condition of model is analyzed, and finite difference method is adopted to solve 2-D mathematical model.

  10. ANALYTICAL CALCULATIONS AND MONTE-CARLO SIMULATIONS OF LASER DOPPLER FLOWMETRY USING A CUBIC LATTICE MODEL

    NARCIS (Netherlands)

    KOELINK, MH; DEMUL, FFM; GREVE, J; GRAAFF, R; DASSEL, ACM; AARNOUDSE, JG

    1992-01-01

    In addition to the static cubic lattice model for photon migration in turbid biological media by Bonner et al. [J. Opt. Soc. Am. A 4, 423-432 (1987)], a dynamic method is presented to calculate the average absolute Doppler shift as a function of the distance between the point of injection of photons

  11. Antarctic ice volume for the last 740 ka calculated with a simple ice sheet model

    NARCIS (Netherlands)

    Oerlemans, J.

    2005-01-01

    Fluctuations in the volume of the Antarctic ice sheet for the last 740 ka are calculated by forcing a simple ice sheet model with a sea-level history (from a composite deep sea δ18O record) and a temperature history (from the Dome C deuterium record). Antarctic ice volume reaches maximum values of a

  12. Model-Independent Calculation of Radiative Neutron Capture on Lithium-7

    NARCIS (Netherlands)

    Rupak, Gautam; Higa, Renato

    2011-01-01

    The radiative neutron capture on lithium-7 is calculated model independently using a low-energy halo effective field theory. The cross section is expressed in terms of scattering parameters directly related to the S-matrix elements. It depends on the poorly known p-wave effective range parameter r(1

  13. A model to calculate cardiac output in hemodialysis patients by thermodilution

    Directory of Open Access Journals (Sweden)

    Alayoud Ahmed

    2012-06-01

    Full Text Available Abstract The Blood Temperature Monitor module (BTM is used to measure recirculation by thermodilution in dialysis. Numerous studies have confirmed its interest in the measuring of the vascular access flow. In this letter we describe a model to calculate cardiac output in dialysis by the BTM.

  14. A Simplified Model to Calculate AC Losses in Large 2G HTS Coils

    DEFF Research Database (Denmark)

    Song, Xiaowei (Andy); Mijatovic, Nenad; Jensen, Bogi Bech;

    2015-01-01

    AC losses are of great significance to quantify the performance of high temperature superconducting (HTS) devices. This paper presents a simplified model to calculate AC losses in large 2G HTS coils, which serves as a baseline to study HTS large scale applications such as electric machines. The m...

  15. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  16. 40 CFR 600.207-93 - Calculation of fuel economy values for a model type.

    Science.gov (United States)

    2010-07-01

    ... base level. (7) For alcohol dual fuel automobiles and natural gas dual fuel automobiles the procedures... combined fuel economy values from the tests performed using gasoline or diesel test fuel. (ii) Calculate... economy values for the model type. (5) For alcohol dual fuel automobiles and natural gas dual fuel...

  17. Large-scale shell-model calculations on the spectroscopy of $N<126$ Pb isotopes

    CERN Document Server

    Qi, Chong; Fu, G J

    2016-01-01

    Large-scale shell-model calculations are carried out in the model space including neutron-hole orbitals $2p_{1/2}$, $1f_{5/2}$, $2p_{3/2}$, $0i_{13/2}$, $1f_{7/2}$ and $0h_{9/2}$ to study the structure and electromagnetic properties of neutron deficient Pb isotopes. An optimized effective interaction is used. Good agreement between full shell-model calculations and experimental data is obtained for the spherical states in isotopes $^{194-206}$Pb. The lighter isotopes are calculated with an importance-truncation approach constructed based on the monopole Hamiltonian. The full shell-model results also agree well with our generalized seniority and nucleon-pair-approximation truncation calculations. The deviations between theory and experiment concerning the excitation energies and electromagnetic properties of low-lying $0^+$ and $2^+$ excited states and isomeric states may provide a constraint on our understanding of nuclear deformation and intruder configuration in this region.

  18. Cepheid models based on self-consistent stellar evolution and pulsation calculations : The right answer?

    NARCIS (Netherlands)

    Baraffe, [No Value; Alibert, Y; Mera, D; Charbrier, G; Beaulieu, JP

    1998-01-01

    We have computed stellar evolutionary models for stars in a mass range characteristic of Cepheid variables (3 calculations are coupled to a linear nonadiabatic stability

  19. Models for calculating phreatic water evaporation on bare and Tamarix-vegetated lands

    Institute of Scientific and Technical Information of China (English)

    HU Shunjun; TIAN Changyan; SONG Yudong; CHEN Xiaobing; LI Yuetan

    2006-01-01

    Groundwater is the main source of water consumption of natural vegetation in arid regions.It is an effective approach to study ecological water demand of natural vegetation by phreatic evaporation.In order to study the ecological water demand of Tarim river basin, based on the observation data of phreatic evaporation on bare lands at the Aksu Water Balance Experimental station from 1989 to 1996, by analyzing the relationship of phreatic evaporation,depth of phreatic surface and evaporation of water,taking the limit rate of phreatic evaporation as the control condition, and based on the objective law that the relation between phreatic evaporation and evaporation of water is nonlinear, we establish models for calculating phreatic evaporation on bare land,which can fully reflect the law of phreatic evaporation in the Tarim river basin. According to the data of depth of phreatic surface and soil moisture when pheratic level decline is caused just by evapotranspiration on Tamarix-vegetated land from 2003 to 2004, we calculate the amount of phreatic evaporation and set up models for calculating phreatic evaporation on Tamarix- vegetated land. Phreatic evaporation on bare land and Tamarix-vegetated land could be transformed each other by a Tamarix vegetation conversion coefficient. The test results show that the calculation accuracy of the models is high and the models are suitable for Tarim river basin.

  20. Modeling of the Electro-Mechanical Response of Carbon Nanotubes: Molecular Dynamics and Transport Calculations

    Science.gov (United States)

    Svizhenko, Alexel; Anantram, M. P.; Maiti, Amitesh

    2003-01-01

    This paper presents viewgraphs on the modeling of the electromechanical response of carbon nanotubes, utilizing molecular dynamics and transport calculations. The topics include: 1) Simulations of the experiment; 2) Effect of diameter, length and temperature; and 3) Study of sp3 coordination-"The Table experiment".

  1. Comparison of inverse dynamics calculated by two- and three-dimensional models during walking

    DEFF Research Database (Denmark)

    Alkjaer, T; Simonsen, E B; Dyhre-Poulsen, P

    2001-01-01

    The purpose of the study was to compare joint moments calculated by a two- (2D) and a three-dimensional (3D) inverse dynamics model to examine how the different approaches influenced the joint moment profiles. Fifteen healthy male subjects participated in the study. A five-camera video system rec...

  2. Model calculations of the age of firn air across the Antarctic continent

    OpenAIRE

    2004-01-01

    The age of firn air in Antarctica at pore close-off depth is only known for a few specific sites where firn air has been sampled for analyses. We present a model that calculates the age of firn air at pore close-off depth for the entire Antarctic continent. The model basically uses four meteorological parameters as input (surface temperature, pressure, accumulation rate and wind speed). Using parameterisations for surface snow density, pore close-off density and tortuosity, ...

  3. Polynomial algorithm for exact calculation of partition function for binary spin model on planar graphs

    CERN Document Server

    Karandashev, Yakov M

    2016-01-01

    In this paper we propose and realize (the code is publicly available at https://github.com/Thrawn1985/2D-Partition-Function) an algorithm for exact calculation of partition function for planar graph models with binary spins. The complexity of the algorithm is O(N^2). Test experiments shows good agreement with Onsager's analytical solution for two-dimensional Ising model of infinite size.

  4. Stochastic estimation of level density in nuclear shell-model calculations

    Directory of Open Access Journals (Sweden)

    Shimizu Noritaka

    2016-01-01

    Full Text Available An estimation method of the nuclear level density stochastically based on nuclear shell-model calculations is introduced. In order to count the number of the eigen-values of the shell-model Hamiltonian matrix, we perform the contour integral of the matrix element of a resolvent. The shifted block Krylov subspace method enables us its efficient computation. Utilizing this method, the contamination of center-of-mass motion is clearly removed.

  5. A modified calculation model for groundwater flowing to horizontal seepage wells

    Indian Academy of Sciences (India)

    Wei Wang; Peng Chen; Qingqing Zheng; Xinyu Zheng; Kunming Lu

    2013-04-01

    The simulation models for groundwater flowing to horizontal seepage wells proposed by Wang and Zhang (2007) are based on the theory of coupled seepage-pipe flow model which treats the well pipe as a highly permeable medium. However, the limitations of the existing model were found during applications. Specifically, a high-resolution grid is required to depict the complex structure of horizontal seepage wells; the permeability of the screen or wall material of radiating bores is usually neglected; and the irregularly distributed radiating bores cannot be accurately simulated. A modified calculation model of groundwater flowing to a horizontal seepage well is introduced in this paper. The exchange flow between well pipe and aquifer couples the turbulent flow inside the horizontal seepage well with laminar flow in the aquifer. The modified calculation model can reliably calculate the pumpage of a real horizontal seepage well. The characteristics of radiating bores, including the diameter, the permeability of screen material and irregular distribution of radiating bores, can be accurately depicted using the modified model that simulates the scenario in which several horizontal seepage wells work together.

  6. The impact of MM5 and WRF meteorology over complex terrain on CHIMERE model calculations

    Directory of Open Access Journals (Sweden)

    A. de Meij

    2009-01-01

    Full Text Available The objective of this study is to evaluate the impact of meteorological input data on calculated gas and aerosol concentrations. We use two different meteorological models (MM5 and WRF together with the chemistry transport model CHIMERE. We focus on the Po valley area (Italy for January and June 2005.

    Firstly we evaluate the meteorological parameters with observations. The analysis shows that the performance of both models is similar, however some small differences are still noticeable.

    Secondly, we analyze the impact of using MM5 and WRF on calculated PM10 and O3 concentrations. In general CHIMERE/MM5 and CHIMERE/WRF underestimate the PM10 concentrations for January. The difference in PM10 concentrations for January between CHIMERE/MM5 and CHIMERE/WRF is around a factor 1.6 (PM10 higher for CHIMERE/MM5. This difference and the larger underestimation in PM10 concentrations by CHIMERE/WRF are related to the differences in heat fluxes and the resulting PBL heights calculated by WRF. In general the PBL height by WRF meteorology is a factor 2.8 higher at noon in January than calculated by MM5. This study showed that the difference in microphysics scheme has an impact on the profile of cloud liquid water (CLW calculated by the meteorological driver and therefore on the production of SO4 aerosol.

    A sensitivity analysis shows that changing the Noah Land Surface Model (LSM for the 5-layer soil temperature model, the calculated monthly mean PM10 concentrations increase by 30%, due to the change in the heat fluxes and the resulting PBL heights.

    For June, PM10 calculated concentrations by CHIMERE/MM5 and CHIMERE/WRF are similar and agree with the observations. Calculated O3 values for June are in general overestimated by a factor 1.3 by CHIMERE/MM5 and CHIMRE/WRF. The reason for this is that daytime NO2

  7. Model-based calculating tool for pollen-mediated gene flow frequencies in plants.

    Science.gov (United States)

    Lei, Wang; Bao-Rong, Lu

    2016-12-30

    The potential social-economic and environmental impacts caused by transgene flow from genetically engineered (GE) crops have stimulated worldwide biosafety concerns. To determine transgene flow frequencies resulted from pollination is the first critical step for assessing such impacts, in addition to the determination of transgene expression and fitness in crop-wild hybrid descendants. Two methods are commonly used to estimate pollen-mediated gene flow (PMGF) frequencies: field experimenting and mathematical modeling. Field experiments can provide relatively accurate results but are time/resource consuming. Modeling offers an effective complement for PMGF experimental assessment. However, many published models describe PMGF by mathematical equations and are practically not easy to use. To increase the application of PMGF modeling for the estimation of transgene flow, we established a tool to calculate PMGF frequencies based on a quasi-mechanistic PMGF model for wind-pollination species. This tool includes a calculating program displayed by an easy-operating interface. PMGF frequencies of different plant species can be quickly calculated under different environmental conditions by including a number of biological and wind speed parameters that can be measured in the fields/laboratories or obtained from published data. The tool is freely available in the public domain (http://ecology.fudan.edu.cn/userfiles/cn/files/Tool_Manual.zip). Case studies including rice, wheat, and maize demonstrated similar results between the calculated frequencies based on this tool and those from published PMGF data. This PMGF calculating tool will provide useful information for assessing and monitoring social-economic and environmental impacts caused by transgene flow from GE crops. This tool can also be applied to determine the isolation distances between GE and non-GE crops in a coexistence agro-ecosystem, and to ensure the purity of certified seeds by setting proper isolation distances

  8. The role of convective model choice in calculating the climate impact of doubling CO2

    Science.gov (United States)

    Lindzen, R. S.; Hou, A. Y.; Farrell, B. F.

    1982-01-01

    The role of the parameterization of vertical convection in calculating the climate impact of doubling CO2 is assessed using both one-dimensional radiative-convective vertical models and in the latitude-dependent Hadley-baroclinic model of Lindzen and Farrell (1980). Both the conventional 6.5 K/km and the moist-adiabat adjustments are compared with a physically-based, cumulus-type parameterization. The model with parameterized cumulus convection has much less sensitivity than the 6.5 K/km adjustment model at low latitudes, a result that can be to some extent imitiated by the moist-adiabat adjustment model. However, when averaged over the globe, the use of the cumulus-type parameterization in a climate model reduces sensitivity only approximately 34% relative to models using 6.5 K/km convective adjustment. Interestingly, the use of the cumulus-type parameterization appears to eliminate the possibility of a runaway greenhouse.

  9. Reference dosimetry calculations for neutron capture therapy with comparison of analytical and voxel models.

    Science.gov (United States)

    Goorley, J T; Kiger, W S; Zamenhof, R G

    2002-02-01

    As clinical trials of Neutron Capture Therapy (NCT) are initiated in the U.S. and other countries, new treatment planning codes are being developed to calculate detailed dose distributions in patient-specific models. The thorough evaluation and comparison of treatment planning codes is a critical step toward the eventual standardization of dosimetry, which, in turn, is an essential element for the rational comparison of clinical results from different institutions. In this paper we report development of a reference suite of computational test problems for NCT dosimetry and discuss common issues encountered in these calculations to facilitate quantitative evaluations and comparisons of NCT treatment planning codes. Specifically, detailed depth-kerma rate curves were calculated using the Monte Carlo radiation transport code MCNP4B for four different representations of the modified Snyder head phantom, an analytic, multishell, ellipsoidal model, and voxel representations of this model with cubic voxel sizes of 16, 8, and 4 mm. Monoenergetic and monodirectional beams of 0.0253 eV, 1, 2, 10, 100, and 1000 keV neutrons, and 0.2, 0.5, 1, 2, 5, and 10 MeV photons were individually simulated to calculate kerma rates to a statistical uncertainty of neutron beam with a broad neutron spectrum, similar to epithermal beams currently used or proposed for NCT clinical trials, was computed for all models. The thermal neutron, fast neutron, and photon kerma rates calculated with the 4 and 8 mm voxel models were within 2% and 4%, respectively, of those calculated for the analytical model. The 16 mm voxel model produced unacceptably large discrepancies for all dose components. The effects from different kerma data sets and tissue compositions were evaluated. Updating the kerma data from ICRU 46 to ICRU 63 data produced less than 2% difference in kerma rate profiles. The depth-dose profile data, Monte Carlo code input, kerma factors, and model construction files are available

  10. Multi-Loop Calculations of Anomalous Exponents in the Models of Critical Dynamics

    Directory of Open Access Journals (Sweden)

    Adzhemyan L. Ts.

    2016-01-01

    Full Text Available The Renormalization group method (RG is applied to the investigation of the E model of critical dynamics, which describes the transition from the normal to the superfluid phase in He4. The technique “Sector decomposition” with R’ operation is used for the calculation of the Feynman diagrams. The RG functions, critical exponents and critical dynamical exponent z, which determines the growth of the relaxation time near the critical point, have been calculated in the two-loop approximation in the framework of ε-expansion. The relevance of a fixed point for helium, where the dynamic scaling is weakly violated, is briefly discussed.

  11. Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

    DEFF Research Database (Denmark)

    Stovgaard, Kasper; Andreetta, Christian; Ferkinghoff-Borg, Jesper

    2010-01-01

    the computationally costly iteration over all atoms. We estimated the form factors using generated data from a set of high quality protein structures. No ad hoc scaling or correction factors are applied in the calculation of the curves. Two coarse-grained representations of protein structure were investigated; two...... CRYSOL, which requires full atomic detail. Our method was also comparable to CRYSOL in recognizing native structures among native-like decoys. As a proof-of-concept, we combined the coarse-grained Debye calculation with a previously described probabilistic model of protein structure, Torus...

  12. A brief look at model-based dose calculation principles, practicalities, and promise.

    Science.gov (United States)

    Sloboda, Ron S; Morrison, Hali; Cawston-Grant, Brie; Menon, Geetha V

    2017-02-01

    Model-based dose calculation algorithms (MBDCAs) have recently emerged as potential successors to the highly practical, but sometimes inaccurate TG-43 formalism for brachytherapy treatment planning. So named for their capacity to more accurately calculate dose deposition in a patient using information from medical images, these approaches to solve the linear Boltzmann radiation transport equation include point kernel superposition, the discrete ordinates method, and Monte Carlo simulation. In this overview, we describe three MBDCAs that are commercially available at the present time, and identify guidance from professional societies and the broader peer-reviewed literature intended to facilitate their safe and appropriate use. We also highlight several important considerations to keep in mind when introducing an MBDCA into clinical practice, and look briefly at early applications reported in the literature and selected from our own ongoing work. The enhanced dose calculation accuracy offered by a MBDCA comes at the additional cost of modelling the geometry and material composition of the patient in treatment position (as determined from imaging), and the treatment applicator (as characterized by the vendor). The adequacy of these inputs and of the radiation source model, which needs to be assessed for each treatment site, treatment technique, and radiation source type, determines the accuracy of the resultant dose calculations. Although new challenges associated with their familiarization, commissioning, clinical implementation, and quality assurance exist, MBDCAs clearly afford an opportunity to improve brachytherapy practice, particularly for low-energy sources.

  13. A brief look at model-based dose calculation principles, practicalities, and promise

    Directory of Open Access Journals (Sweden)

    Ron S. Sloboda

    2017-02-01

    Full Text Available Model-based dose calculation algorithms (MBDCAs have recently emerged as potential successors to the highly practical, but sometimes inaccurate TG-43 formalism for brachytherapy treatment planning. So named for their capacity to more accurately calculate dose deposition in a patient using information from medical images, these approaches to solve the linear Boltzmann radiation transport equation include point kernel superposition, the discrete ordinates method, and Monte Carlo simulation. In this overview, we describe three MBDCAs that are commercially available at the present time, and identify guidance from professional societies and the broader peer-reviewed literature intended to facilitate their safe and appropriate use. We also highlight several important considerations to keep in mind when introducing an MBDCA into clinical practice, and look briefly at early applications reported in the literature and selected from our own ongoing work. The enhanced dose calculation accuracy offered by a MBDCA comes at the additional cost of modelling the geometry and material composition of the patient in treatment position (as determined from imaging, and the treatment applicator (as characterized by the vendor. The adequacy of these inputs and of the radiation source model, which needs to be assessed for each treatment site, treatment technique, and radiation source type, determines the accuracy of the resultant dose calculations. Although new challenges associated with their familiarization, commissioning, clinical implementation, and quality assurance exist, MBDCAs clearly afford an opportunity to improve brachytherapy practice, particularly for low-energy sources.

  14. Develop and test a solvent accessible surface area-based model in conformational entropy calculations.

    Science.gov (United States)

    Wang, Junmei; Hou, Tingjun

    2012-05-25

    It is of great interest in modern drug design to accurately calculate the free energies of protein-ligand or nucleic acid-ligand binding. MM-PBSA (molecular mechanics Poisson-Boltzmann surface area) and MM-GBSA (molecular mechanics generalized Born surface area) have gained popularity in this field. For both methods, the conformational entropy, which is usually calculated through normal-mode analysis (NMA), is needed to calculate the absolute binding free energies. Unfortunately, NMA is computationally demanding and becomes a bottleneck of the MM-PB/GBSA-NMA methods. In this work, we have developed a fast approach to estimate the conformational entropy based upon solvent accessible surface area calculations. In our approach, the conformational entropy of a molecule, S, can be obtained by summing up the contributions of all atoms, no matter they are buried or exposed. Each atom has two types of surface areas, solvent accessible surface area (SAS) and buried SAS (BSAS). The two types of surface areas are weighted to estimate the contribution of an atom to S. Atoms having the same atom type share the same weight and a general parameter k is applied to balance the contributions of the two types of surface areas. This entropy model was parametrized using a large set of small molecules for which their conformational entropies were calculated at the B3LYP/6-31G* level taking the solvent effect into account. The weighted solvent accessible surface area (WSAS) model was extensively evaluated in three tests. For convenience, TS values, the product of temperature T and conformational entropy S, were calculated in those tests. T was always set to 298.15 K through the text. First of all, good correlations were achieved between WSAS TS and NMA TS for 44 protein or nucleic acid systems sampled with molecular dynamics simulations (10 snapshots were collected for postentropy calculations): the mean correlation coefficient squares (R²) was 0.56. As to the 20 complexes, the TS

  15. Accelerated complete-linearization method for calculating NLTE model stellar atmospheres

    Science.gov (United States)

    Hubeny, I.; Lanz, T.

    1992-01-01

    Two approaches to accelerating the method of complete linearization for calculating NLTE model stellar atmospheres are suggested. The first one, the so-called Kantorovich variant of the Newton-Raphson method, consists of keeping the Jacobi matrix of the system fixed, which allows us to calculate the costly matrix inversions only a few times and then keep them fixed during the subsequent computations. The second method is an application of the Ng acceleration. Both methods are extremely easy to implement with any model atmosphere code based on complete linearization. It is demonstrated that both methods, and especially their combination, yield a rapidly and globally convergent algorithm, which takes 2 to 5 times less computer time, depending on the model at hand and the required accuracy, than the ordinary complete linearization. Generally, the time gain is more significant for more complicated models. The methods were tested for a broad range of atmospheric parameters, and in all cases they exhibited similar behavior. Ng acceleration applied on the Kantorovich variant thus offers a significant improvement of the standard complete-linearization method, and may now be used for calculating relatively involved NLTE model stellar atmospheres.

  16. Voxel2MCNP: software for handling voxel models for Monte Carlo radiation transport calculations.

    Science.gov (United States)

    Hegenbart, Lars; Pölz, Stefan; Benzler, Andreas; Urban, Manfred

    2012-02-01

    Voxel2MCNP is a program that sets up radiation protection scenarios with voxel models and generates corresponding input files for the Monte Carlo code MCNPX. Its technology is based on object-oriented programming, and the development is platform-independent. It has a user-friendly graphical interface including a two- and three-dimensional viewer. A row of equipment models is implemented in the program. Various voxel model file formats are supported. Applications include calculation of counting efficiency of in vivo measurement scenarios and calculation of dose coefficients for internal and external radiation scenarios. Moreover, anthropometric parameters of voxel models, for instance chest wall thickness, can be determined. Voxel2MCNP offers several methods for voxel model manipulations including image registration techniques. The authors demonstrate the validity of the program results and provide references for previous successful implementations. The authors illustrate the reliability of calculated dose conversion factors and specific absorbed fractions. Voxel2MCNP is used on a regular basis to generate virtual radiation protection scenarios at Karlsruhe Institute of Technology while further improvements and developments are ongoing.

  17. Experience at Los Alamos with use of the optical model for applied nuclear data calculations

    Energy Technology Data Exchange (ETDEWEB)

    Young, P.G.

    1994-10-01

    While many nuclear models are important in calculations of nuclear data, the optical model usually provides the basic underpinning of analyses directed at data for applications. An overview is given here of experience in the Nuclear Theory and Applications Group at Los Alamos National Laboratory in the use of the optical model for calculations of nuclear cross section data for applied purposes. We consider the direct utilization of total, elastic, and reaction cross sections for neutrons, protons, deuterons, tritons, {sup 3}He and alpha particles in files of evaluated nuclear data covering the energy range of 0 to 200 MeV, as well as transmission coefficients for reaction theory calculations and neutron and proton wave functions direct-reaction and Feshbach-Kerman-Koonin analyses. Optical model codes such as SCAT and ECIS and the reaction theory codes COMNUC, GNASH FKK-GNASH, and DWUCK have primarily been used in our analyses. A summary of optical model parameterizations from past analyses at Los Alamos will be given, including detailed tabulations of the parameters for a selection of nuclei.

  18. X-ray spectra of high temperature tungsten plasma calculated with collisional radiative model

    Institute of Scientific and Technical Information of China (English)

    Wang Jun; Zhang Hong; Cheng Xin-Lu

    2013-01-01

    Tungsten is regarded as an important candidate of plasma facing material in international thermonuclear experimental reactor (ITER),so the determination and modeling of spectra of tungsten plasma,especially the spectra at high temperature were intensely focused on recently.In this work,using the atomic structure code of Cowan,a collisional radiative model (CRM) based on the spin-orbit-split-arrays is developed.Based on this model,the charge state distribution of tungsten ions is determined and the soft X-ray spectra from high charged ions of tungsten at different temperatures are calculated.The results show that both the average ionization charge and line positions are well agreed with others calculations and measurements with discrepancies of less than 0.63% and 1.26%,respectively.The spectra at higher temperatures are also reported and the relationship between ion abundance and temperature is predicted in this work.

  19. [A 3D FEM model for calculation of electromagnetic fields in transmagnetic stimulation].

    Science.gov (United States)

    Seilwinder, J; Kammer, T; Andrä, W; Bellemann, M E

    2002-01-01

    We developed a realistic finite elements method (FEM) model of the brain for the calculation of electromagnetic fields in transcranial magnetic stimulation (TMS). A focal butterfly stimulation coil was X-rayed, parameterized, and modeled. The magnetic field components of the TMS coil were calculated and compared for validation to pointwise measurements of the magnetic fields with a Hall sensor. We found a mean deviation of 7.4% at an axial distance of 20 mm to the coil. A 3D brain model with the biological tissues of white and gray matter, bone, and cerebrospinal fluid was developed. At a current sweep of 1000 A in 120 microseconds, the maximum induced current density in gray matter was 177 mA/m2 and the strongest electric field gradient covered an area of 40 mm x 53 mm.

  20. Elastic properties of amorphous Si and derived Debye temperatures and Grueneisen parameters: Model calculation

    Energy Technology Data Exchange (ETDEWEB)

    Feldman, J.L.; Broughton, J.Q. (Complex Systems Theory Branch, Naval Research Laboratory, Washington, D.C. 20375-5000 (US)); Wooten, F. (Department of Applied Science, University of California at Davis/Livermore, Livermore, California 94550 (US))

    1991-01-15

    Calculations, based on the Stillinger-Weber (SW) interatomic-potential model and the method of long waves, are presented for the elastic properties of amorphous Si ({ital a}-Si) and for pressure derivatives of the elastic constants of crystalline Si. Several models of {ital a}-Si, relaxed on the basis of the SW potential, are considered, and the external stresses that are associated with these models are evaluated using the Born-Huang relations. The elastic constants appear to obey the isotropy conditions to within a reasonable accuracy and are also consistent with other predictions based on the SW potential at finite temperature obtained by Kluge and Ray. Estimates of the pressure dependence of the elastic constants, Debye temperature, and Grueeisen parameter for {ital a}-Si are also provided on the basis of these calculations.

  1. Analytical model for release calculations in solid thin-foils ISOL targets

    Energy Technology Data Exchange (ETDEWEB)

    Egoriti, L. [Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, B-2400 Mol (Belgium); Politecnico di Milano, Department of Energy, CeSNEF-Nuclear Engineering Division, Via Ponzio, 34/3, 20133 Milano (Italy); Boeckx, S. [Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, B-2400 Mol (Belgium); ICTEAM Inst., Univ. Catholique de Louvain, Louvain-la-Neuve (Belgium); Ghys, L. [Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, B-2400 Mol (Belgium); Houngbo, D., E-mail: donald.houngbo@sckcen.be [Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, B-2400 Mol (Belgium); Department of Flow, Heat and Combustion Mechanics, Gent University (UGent), St.-Pietersnieuwstraat 41, B-9000 Gent (Belgium); Popescu, L. [Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, B-2400 Mol (Belgium)

    2016-10-01

    A detailed analytical model has been developed to simulate isotope-release curves from thin-foils ISOL targets. It involves the separate modeling of diffusion and effusion inside the target. The former has been modeled using both first and second Fick's law. The latter, effusion from the surface of the target material to the end of the ionizer, was simulated with the Monte Carlo code MolFlow+. The calculated delay-time distribution for this process was then fitted using a double-exponential function. The release curve obtained from the convolution of diffusion and effusion shows good agreement with experimental data from two different target geometries used at ISOLDE. Moreover, the experimental yields are well reproduced when combining the release fraction with calculated in-target production.

  2. Analytical model for release calculations in solid thin-foils ISOL targets

    Science.gov (United States)

    Egoriti, L.; Boeckx, S.; Ghys, L.; Houngbo, D.; Popescu, L.

    2016-10-01

    A detailed analytical model has been developed to simulate isotope-release curves from thin-foils ISOL targets. It involves the separate modeling of diffusion and effusion inside the target. The former has been modeled using both first and second Fick's law. The latter, effusion from the surface of the target material to the end of the ionizer, was simulated with the Monte Carlo code MolFlow+. The calculated delay-time distribution for this process was then fitted using a double-exponential function. The release curve obtained from the convolution of diffusion and effusion shows good agreement with experimental data from two different target geometries used at ISOLDE. Moreover, the experimental yields are well reproduced when combining the release fraction with calculated in-target production.

  3. Analytical model for release calculations in solid thin-foils ISOL targets

    CERN Document Server

    Egoriti, Luca; Ghys, Lars; Houngbo, Donald; Popescu, Lucia

    2016-01-01

    A detailed analytical model has been developed to simulate isotope-release curves from thin-foils ISOL targets. It involves the separate modelling of diffusion and effusion inside the target. The former has been modelled using both first and second Fick's law. The latter, effusion from the surface of the target material to the end of the ionizer, was simulated with the Monte Carlo code MolFlow+. The calculated delay-time distribution for this process was then fitted using a double-exponential function. The release curve obtained from the convolution of diffusion and effusion shows good agreement with experimental data from two different target geometries used at ISOLDE. Moreover, the experimental yields are well reproduced when combining the release fraction with calculated in-target production.

  4. A model for calculating a.c. losses in multistage superconducting cables

    Science.gov (United States)

    Schild, T.; Ciazynski, D.

    Superconducting magnets in tokamaks for fusion experiments are subjected to fast variations in magnetic field. As the high current conductors used in these magnets are made of multistage cables, these variations induce interstrand coupling currents that create losses. These losses are usually characterized by the so-called time constant of the conductor. A model is given to calculate this time constant. Working formulas are also proposed to calculate the current induced in the different cabling stages. This model takes into account the strand characteristics and the detailed cabling pattern. Using it, a method is also given to deduce the time constant from resistive measurements. The influence of the resistive barrier (chrome plating, CuNi shell, outer bronze matrix) is pointed out. Finally, this model is applied to a conductor that is foreseen for the toroidal coils of the International Thermonuclear Experimental Reactor (ITER).

  5. Tight-binding model for carbon nanotubes from ab initio calculations.

    Science.gov (United States)

    Correa, J D; da Silva, Antônio J R; Pacheco, M

    2010-07-14

    Here we present a parametrized tight-binding (TB) model to calculate the band structure of single-wall carbon nanotubes (SWNTs). On the basis of ab initio calculations we fit the band structure of nanotubes of different radii with results obtained with an orthogonal TB model to third neighbors, which includes the effects of orbital hybridization by means of a reduced set of parameters. The functional form for the dependence of these parameters on the radius of the tubes can be used to interpolate appropriate TB parameters for different SWNTs and to study the effects of curvature on their electronic properties. Additionally, we have shown that the model gives an appropriate description of the optical spectra of SWNTs, which can be useful for a proper assignation of SWNTs' specific chirality from optical absorption experiments.

  6. Deterministic Partial Differential Equation Model for Dose Calculation in Electron Radiotherapy

    CERN Document Server

    Duclous, Roland; Frank, Martin

    2009-01-01

    Treatment with high energy ionizing radiation is one of the main methods in modern cancer therapy that is in clinical use. During the last decades, two main approaches to dose calculation were used, Monte Carlo simulations and semi-empirical models based on Fermi-Eyges theory. A third way to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. Starting from these, we derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free-streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on [BerCharDub], that exactly preserves key properties of the analytical solution on the discrete level. Several numerical results for test cases from the medical physics literature are presented.

  7. Generic model for calculating carbon footprint of milk using four different LCA modelling approaches

    DEFF Research Database (Denmark)

    Dalgaard, Randi; Schmidt, Jannick Højrup; Flysjö, Anna

    2014-01-01

    The aim of the study is to develop a tool, which can be used for calculation of carbon footprint (using a life cycle assessment (LCA) approach) of milk both at a farm level and at a national level. The functional unit is ‘1 kg energy corrected milk (ECM) at farm gate’ and the applied methodology ...

  8. Performance of a Predictive Model for Calculating Ascent Time to a Target Temperature

    Directory of Open Access Journals (Sweden)

    Jin Woo Moon

    2016-12-01

    Full Text Available The aim of this study was to develop an artificial neural network (ANN prediction model for controlling building heating systems. This model was used to calculate the ascent time of indoor temperature from the setback period (when a building was not occupied to a target setpoint temperature (when a building was occupied. The calculated ascent time was applied to determine the proper moment to start increasing the temperature from the setback temperature to reach the target temperature at an appropriate time. Three major steps were conducted: (1 model development; (2 model optimization; and (3 performance evaluation. Two software programs—Matrix Laboratory (MATLAB and Transient Systems Simulation (TRNSYS—were used for model development, performance tests, and numerical simulation methods. Correlation analysis between input variables and the output variable of the ANN model revealed that two input variables (current indoor air temperature and temperature difference from the target setpoint temperature, presented relatively strong relationships with the ascent time to the target setpoint temperature. These two variables were used as input neurons. Analyzing the difference between the simulated and predicted values from the ANN model provided the optimal number of hidden neurons (9, hidden layers (3, moment (0.9, and learning rate (0.9. At the study’s conclusion, the optimized model proved its prediction accuracy with acceptable errors.

  9. Visible calculation of mining index based on stope 3D surveying and block modeling

    Institute of Scientific and Technical Information of China (English)

    Liu Xiaoming; Luo Zhouquan; Yang Biao; Lu Guang; Cao Shengxiang; Jiang Xinjian

    2012-01-01

    Aimed at the CMS laser scanning theory and characteristic,a combined actual situation of stope N4-5 of Fankou Lead-Zinc Mine and complementary monitoring of the stope were carried out by carefully choosing two measuring points.The cavity 3D visible model was created by large-scale mining industry software Surpac after changing the measured data.The stope mine design model,bottom structural model and backfill model of the south and north sides of the stope N4-5 were established according to the stope design data.On this basis,the stope block model was established,and then block attribute was estimated.The amount the ore remains,mullock,backfill and total mined ore were calculated through the solid model restrains.Finally,the stope mining dilution rate and loss rate reached 8.2%and 1.47%,respectively.The practice indicates that the mining index visible calculation method based on cavity 3D monitoring and stope block modeling can make up the deficiency of adopting the solid model to directly carry out the Boolean operation.The stope mining indexes obtained by this method are accurate and reliable,and can be used to guide the actual production management and estimate the mining quality.

  10. Numerical Calculations of WR-40 Boiler Based on its Zero-Dimensional Model

    Directory of Open Access Journals (Sweden)

    Hernik Bartłomiej

    2014-06-01

    Full Text Available Generally, the temperature of flue gases at the furnace outlet is not measured. Therefore, a special computation procedure is needed to determine it. This paper presents a method for coordination of the numerical model of a pulverised fuel boiler furnace chamber with the measuring data in a situation when CFD calculations are made in regard to the furnace only. This paper recommends the use of the classical 0-dimensional balance model of a boiler, based on the use of measuring data. The average temperature of flue gases at the furnace outlet tk" obtained using the model may be considered as highly reliable. The numerical model has to show the same value of tk" . This paper presents calculations for WR-40 boiler. The CFD model was matched to the 0-dimensional tk" value by means of a selection of the furnace wall emissivity. As a result of CFD modelling, the flue gas temperature and the concentration of CO, CO2, O2 and NOx were obtained at the furnace chamber outlet. The results of numerical modelling of boiler combustion based on volumetric reactions and using the Finite-Rate/Eddy-Dissipation Model are presented.

  11. A comparison of emission calculations using different modeled indicators with 1-year online measurements.

    Science.gov (United States)

    Lengers, Bernd; Schiefler, Inga; Büscher, Wolfgang

    2013-12-01

    The overall measurement of farm level greenhouse gas (GHG) emissions in dairy production is not feasible, from either an engineering or administrative point of view. Instead, computational model systems are used to generate emission inventories, demanding a validation by measurement data. This paper tests the GHG calculation of the dairy farm-level optimization model DAIRYDYN, including methane (CH₄) from enteric fermentation and managed manure. The model involves four emission calculation procedures (indicators), differing in the aggregation level of relevant input variables. The corresponding emission factors used by the indicators range from default per cow (activity level) emissions up to emission factors based on feed intake, manure amount, and milk production intensity. For validation of the CH₄ accounting of the model, 1-year CH₄ measurements of an experimental free-stall dairy farm in Germany are compared to model simulation results. An advantage of this interdisciplinary study is given by the correspondence of the model parameterization and simulation horizon with the experimental farm's characteristics and measurement period. The results clarify that modeled emission inventories (2,898, 4,637, 4,247, and 3,600 kg CO₂-eq. cow(-1) year(-1)) lead to more or less good approximations of online measurements (average 3,845 kg CO₂-eq. cow(-1) year(-1) (±275 owing to manure management)) depending on the indicator utilized. The more farm-specific characteristics are used by the GHG indicator; the lower is the bias of the modeled emissions. Results underline that an accurate emission calculation procedure should capture differences in energy intake, owing to milk production intensity as well as manure storage time. Despite the differences between indicator estimates, the deviation of modeled GHGs using detailed indicators in DAIRYDYN from on-farm measurements is relatively low (between -6.4% and 10.5%), compared with findings from the literature.

  12. The impact of nuclear mass models on r-process nucleosynthesis network calculations

    Science.gov (United States)

    Vaughan, Kelly

    2002-10-01

    An insight into understanding various nucleosynthesis processes is via modelling of the process with network calculations. My project focus is r-process network calculations where the r-process is nucleosynthesis via rapid neutron capture thought to take place in high entropy supernova bubbles. One of the main uncertainties of the simulations is the Nuclear Physics input. My project investigates the role that nuclear masses play in the resulting abundances. The code tecode, involves rapid (n,γ) capture reactions in competition with photodisintegration and β decay onto seed nuclei. In order to fully analyze the effects of nuclear mass models on the relative isotopic abundances, calculations were done from the network code, keeping the initial environmental parameters constant throughout. The supernova model investigated by Qian et al (1996) in which two r-processes, of high and low frequency with seed nucleus ^90Se and of fixed luminosity (fracL_ν_e(0)r_7(0)^2 ˜= 8.77), contribute to the nucleosynthesis of the heavier elements. These two r-processes, however, do not contribute equally to the total abundance observed. The total isotopic abundance produced from both events was therefore calculated using equation refabund. Y(H+L) = fracY(H)+fY(L)f+1 applicability of the P-Scheme in relation to the other mass models to the r-process network calculations. 02 Pscheme Aprahamian,A., Gadala-Maria,A. & Cuka,N. 1996, Revista Mexicana de Fisica,42,1 code Surman,R. & Engel,J. 1998, Phys.Rev. C,54,4 thebibliography

  13. A Mathematical Calculation Model Using Biomarkers to Quantitatively Determine the Relative Source Proportion of Mixed Oils

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    It is difficult to identify the source(s) of mixed oils from multiple source rocks, and in particular the relative contribution of each source rock. Artificial mixing experiments using typical crude oils and ratios of different biomarkers show that the relative contribution changes are non-linear when two oils with different concentrations of biomarkers mix with each other. This may result in an incorrect conclusion if ratios of biomarkers and a simple binary linear equation are used to calculate the contribution proportion of each end-member to the mixed oil. The changes of biomarker ratios with the mixing proportion of end-member oils in the trinal mixing model are more complex than in the binary mixing model. When four or more oils mix, the contribution proportion of each end-member oil to the mixed oil cannot be calculated using biomarker ratios and a simple formula. Artificial mixing experiments on typical oils reveal that the absolute concentrations of biomarkers in the mixed oil cause a linear change with mixing proportion of each end-member. Mathematical inferences verify such linear changes. Some of the mathematical calculation methods using the absolute concentrations or ratios of biomarkers to quantitatively determine the proportion of each end-member in the mixed oils are deduced from the results of artificial experiments and by theoretical inference. Ratio of two biomarker compounds changes as a hyperbola with the mixing proportion in the binary mixing model,as a hyperboloid in the trinal mixing model, and as a hypersurface when mixing more than three endmembers. The mixing proportion of each end-member can be quantitatively determined with these mathematical models, using the absolute concentrations and the ratios of biomarkers. The mathematical calculation model is more economical, convenient, accurate and reliable than conventional artificial mixing methods.

  14. Corresponding-States and Parachor Models for the Calculation of Interfacial Tensions

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan

    1997-01-01

    A generalized corresponding-states model based on two reference fluids and a parachor correlation were developed for the prediction of interfacial tensions for non-polar and weakly polar pure fluids and mixtures. Pure methane and n-octane were chosen as reference fluids of the corresponding......-states model. The two models were tested on 86 pure substances, more than 30 binary and multicomponent mixtures, 11 naphtha reformate cuts, 6 petroleum cuts and 2 North Sea oil mixtures. The calculated results were found to be in good agreement with experimental data.Keywords: corresponding-states, parachor...

  15. CALCULATION OF THERMAL AND SALINE TURBULENT FLOW BY k-ε MODEL

    Institute of Scientific and Technical Information of China (English)

    Hu Zhen-hong; Shen Yong-ming; Zheng Yong-hong; Liu Cai-guang

    2003-01-01

    Based on the N-S equation, taking the character of thermal and saline stratified flow into account, and considering the effects of buoyancy on turbulence, the k-ε model of thermal and saline stratified flow is established.Density stratified flow with both the vertical temperature gradient and the vertical salinity gradient is simulated numerically, in which turbulent terms are calculated by the k-ε turbulent model.The distributions of velocity, temperature and salinity are given in this paper.The feature of stratification and turbulence is described correctly by the model.The computational results agree well with the experimental data.

  16. Calculation and Modeling of EMI from Integrated Circuits inside High-Speed Network Devices

    Directory of Open Access Journals (Sweden)

    S. K. Goudos

    2006-12-01

    Full Text Available This work presents a numerical approach to the modeling of Electromagnetic Interference (EMI from the emissions of ICs and PCBs inside rectangular metallic enclosures of network devices. The ICs are modeled as small magnetic and electric dipoles. Their interaction with the enclosures is studied with the dyadic Green's functions. Several calculation examples of surface current density on the metallic walls are given due to dipoles parallel to all directions. A Probabilistic Model is created from magnetic probe measurements in various types of router devices. Monte Carlo simulation is applied in order to perform a worst-case analysis. The applications of the above approach in PCB design are discussed.

  17. A set of molecular models based on quantum mechanical ab initio calculations and thermodynamic data

    CERN Document Server

    Eckl, Bernhard; Hasse, Hans

    2009-01-01

    A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic data. The geometry of the molecular models is specified according to the atom positions determined by QM energy minimization. The electrostatic interactions are modeled by reducing the electron density distribution to point dipoles and point quadrupoles located in the center of mass of the molecules. Dispersive and repulsive interactions are described by Lennard-Jones sites, for which the parameters are iteratively optimized to experimental vapor-liquid equilibrium (VLE) data, i.e. vapor pressure, saturated liquid density, and enthalpy of vaporization of the considered substance. The proposed modeling strategy was applied to a sample set of ten molecules from different substance classes. New molecular models are presented for iso-butane, cyclohexane, formaldehyde, dimethyl...

  18. Calculated flame temperature (CFT) modeling of fuel mixture lower flammability limits.

    Science.gov (United States)

    Zhao, Fuman; Rogers, William J; Mannan, M Sam

    2010-02-15

    Heat loss can affect experimental flammability limits, and it becomes indispensable to quantify flammability limits when apparatus quenching effect becomes significant. In this research, the lower flammability limits of binary hydrocarbon mixtures are predicted using calculated flame temperature (CFT) modeling, which is based on the principle of energy conservation. Specifically, the hydrocarbon mixture lower flammability limit is quantitatively correlated to its final flame temperature at non-adiabatic conditions. The modeling predictions are compared with experimental observations to verify the validity of CFT modeling, and the minor deviations between them indicated that CFT modeling can represent experimental measurements very well. Moreover, the CFT modeling results and Le Chatelier's Law predictions are also compared, and the agreement between them indicates that CFT modeling provides a theoretical justification for the Le Chatelier's Law.

  19. Calculation of Energy Spectrum of 12C Isotope by Relativistic Cluster model

    CERN Document Server

    Roshanbakht, Nafiseh

    2016-01-01

    In this paper, we have calculated the energy spectrum of 12C isotope by cluster model. The experimental results show that the "Hoyle" state at 7.65 MeV in 12C isotope has a well-developed three-alpha structure. Hence, we select a three-body system and for interaction between the clusters we use modified Yukawa potential plus coulomb potential. Then, we solve the relativistic Klein-Gordon equation using Nikiforov-Uvarov method to calculate the energy spectrum. Finally, the calculated results are compared with the experimental data. The results show that the isotope 12C should be considered as consisting of three-alpha cluster and the modified Yukawa potential is adaptable for cluster interactions.

  20. Variational procedure for nuclear shell-model calculations and energy-variance extrapolation

    CERN Document Server

    Shimizu, Noritaka; Mizusaki, Takahiro; Honma, Michio; Tsunoda, Yusuke; Otsuka, Takaharu

    2012-01-01

    We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational calculation. The wave functions are described as linear combinations of the parity, angular-momentum projected Slater determinants, the energy of which is minimized by the conjugate gradient method obeying the variational principle. The EVE generally works well using the wave functions, but we found some difficult cases where the EVE gives a poor estimation. We discuss the origin of the poor estimation concerning shape coexistence. We found that the appropriate reordering of the Slater determinants allows us to overcome this difficulty and to reduce the uncertainty of the extrapolation.

  1. Calculation of decay half-lives for superheavy elements using the double folding model

    Institute of Scientific and Technical Information of China (English)

    ZHANG Gao-Long; LE Xiao-Yun

    2009-01-01

    α decay half-lives of some new synthesized superheavy elements, possibly synthesized superheavy elements and decay products are calculated theoretically within the WKB approximation by using microscopic m-nucleus interaction potentials. These nuclear potentials between the α particle and daughter nuclei are obtained by using the double folding integral of the matter density distribution of the α particle and daughter nuclei with a density-dependent effective nucleon-nucleon interaction, in which the zero-range exchange term is supplemented. The calculated α decay half-lives are compared with those of the different models and experimental data. It is shown that the present calculation successfully provides the half-lives of the observed αdecays for some new superheavy elements and therefore gives reliable predictions for α decay of possibly synthesized superheavy elements in future experiments.

  2. A new method for modeling rough membrane surface and calculation of interfacial interactions.

    Science.gov (United States)

    Zhao, Leihong; Zhang, Meijia; He, Yiming; Chen, Jianrong; Hong, Huachang; Liao, Bao-Qiang; Lin, Hongjun

    2016-01-01

    Membrane fouling control necessitates the establishment of an effective method to assess interfacial interactions between foulants and rough surface membrane. This study proposed a new method which includes a rigorous mathematical equation for modeling membrane surface morphology, and combination of surface element integration (SEI) method and the composite Simpson's approach for assessment of interfacial interactions. The new method provides a complete solution to quantitatively calculate interfacial interactions between foulants and rough surface membrane. Application of this method in a membrane bioreactor (MBR) showed that, high calculation accuracy could be achieved by setting high segment number, and moreover, the strength of three energy components and energy barrier was remarkably impaired by the existence of roughness on the membrane surface, indicating that membrane surface morphology exerted profound effects on membrane fouling in the MBR. Good agreement between calculation prediction and fouling phenomena was found, suggesting the feasibility of this method.

  3. Fast pencil beam dose calculation for proton therapy using a double-Gaussian beam model

    Directory of Open Access Journals (Sweden)

    Joakim eda Silva

    2015-12-01

    Full Text Available The highly conformal dose distributions produced by scanned proton pencil beams are more sensitive to motion and anatomical changes than those produced by conventional radiotherapy. The ability to calculate the dose in real time as it is being delivered would enable, for example, online dose monitoring, and is therefore highly desirable. We have previously described an implementation of a pencil beam algorithm running on graphics processing units (GPUs intended specifically for online dose calculation. Here we present an extension to the dose calculation engine employing a double-Gaussian beam model to better account for the low-dose halo. To the best of our knowledge, it is the first such pencil beam algorithm for proton therapy running on a GPU. We employ two different parametrizations for the halo dose, one describing the distribution of secondary particles from nuclear interactions found in the literature and one relying on directly fitting the model to Monte Carlo simulations of pencil beams in water. Despite the large width of the halo contribution, we show how in either case the second Gaussian can be included whilst prolonging the calculation of the investigated plans by no more than 16%, or the calculation of the most time-consuming energy layers by about 25%. Further, the calculation time is relatively unaffected by the parametrization used, which suggests that these results should hold also for different systems. Finally, since the implementation is based on an algorithm employed by a commercial treatment planning system, it is expected that with adequate tuning, it should be able to reproduce the halo dose from a general beam line with sufficient accuracy.

  4. A general model for stray dose calculation of static and intensity-modulated photon radiation

    Energy Technology Data Exchange (ETDEWEB)

    Hauri, Pascal, E-mail: pascal.hauri2@uzh.ch; Schneider, Uwe [Faculty of Science, University of Zurich, Zurich 8057, Switzerland and Radiotherapy Hirslanden, Hirslanden Medical Center, Aarau 5000 (Switzerland); Hälg, Roger A.; Besserer, Jürgen [Radiotherapy Hirslanden, Hirslanden Medical Center, Aarau 5000 (Switzerland)

    2016-04-15

    Purpose: There is an increasing number of cancer survivors who are at risk of developing late effects caused by ionizing radiation such as induction of second tumors. Hence, the determination of out-of-field dose for a particular treatment plan in the patient’s anatomy is of great importance. The purpose of this study was to analytically model the stray dose according to its three major components. Methods: For patient scatter, a mechanistic model was developed. For collimator scatter and head leakage, an empirical approach was used. The models utilize a nominal beam energy of 6 MeV to describe two linear accelerator types of a single vendor. The parameters of the models were adjusted using ionization chamber measurements registering total absorbed dose in simple geometries. Whole-body dose measurements using thermoluminescent dosimeters in an anthropomorphic phantom for static and intensity-modulated treatment plans were compared to the 3D out-of-field dose distributions calculated by a combined model. Results: The absolute mean difference between the whole-body predicted and the measured out-of-field dose of four different plans was 11% with a maximum difference below 44%. Computation time of 36 000 dose points for one field was around 30 s. By combining the model-calculated stray dose with the treatment planning system dose, the whole-body dose distribution can be viewed in the treatment planning system. Conclusions: The results suggest that the model is accurate, fast and can be used for a wide range of treatment modalities to calculate the whole-body dose distribution for clinical analysis. For similar energy spectra, the mechanistic patient scatter model can be used independently of treatment machine or beam orientation.

  5. Simulation and flowsheeting of the paper mill process; Paperiteollisuuden prosessien laskennallinen tasesimulointi

    Energy Technology Data Exchange (ETDEWEB)

    Penttinen, K.; Nystroem, L.

    1995-12-01

    The objective of this project was to select a suitable process simulation package for the paper industry by evaluating the properties of existing, mostly commercial, packages. Ease of use and flexibility are considered important. In addition the price of the simulation package should be low and the package should be usable in energy balance calculations. It is also a goal, that simulation packages will come in to common use in Finnish paper mills. The evaluated packages were ASPEN PLUS/MODELMANAGER, MASSBAL/CADSIM, WinGEMS and BALAS. Also the spreadsheet package (EXCEL) and RAMI simulation package (PI Process Consulting Ltd) were evaluated. The best package in this evaluation was the WinGEMS, which has the most suitable unit operation models for paper mill processes. The package has not yet the graphic user interface, but it has a Windows environment friendly for the user. The graphic user interface is being developed and it will be coming to the market in 1995. All the tested packages have good properties. MODELMANAGER(ASPEN PLUS) has the best graphic interface. MASSBAL2/CADSIM is a suitable tool for simulating the paper mill processes, but it requires good knowledge of both simulation technic and the process researched. BALAS package has good equipment symbols and it is fairly easy to use. (author)

  6. Study on the Calculation Models of Bus Delay at Bays Using Queueing Theory and Markov Chain

    Science.gov (United States)

    Sun, Li; Sun, Shao-wei; Wang, Dian-hai

    2015-01-01

    Traffic congestion at bus bays has decreased the service efficiency of public transit seriously in China, so it is crucial to systematically study its theory and methods. However, the existing studies lack theoretical model on computing efficiency. Therefore, the calculation models of bus delay at bays are studied. Firstly, the process that buses are delayed at bays is analyzed, and it was found that the delay can be divided into entering delay and exiting delay. Secondly, the queueing models of bus bays are formed, and the equilibrium distribution functions are proposed by applying the embedded Markov chain to the traditional model of queuing theory in the steady state; then the calculation models of entering delay are derived at bays. Thirdly, the exiting delay is studied by using the queueing theory and the gap acceptance theory. Finally, the proposed models are validated using field-measured data, and then the influencing factors are discussed. With these models the delay is easily assessed knowing the characteristics of the dwell time distribution and traffic volume at the curb lane in different locations and different periods. It can provide basis for the efficiency evaluation of bus bays. PMID:25759720

  7. Study on the Calculation Models of Bus Delay at Bays Using Queueing Theory and Markov Chain

    Directory of Open Access Journals (Sweden)

    Feng Sun

    2015-01-01

    Full Text Available Traffic congestion at bus bays has decreased the service efficiency of public transit seriously in China, so it is crucial to systematically study its theory and methods. However, the existing studies lack theoretical model on computing efficiency. Therefore, the calculation models of bus delay at bays are studied. Firstly, the process that buses are delayed at bays is analyzed, and it was found that the delay can be divided into entering delay and exiting delay. Secondly, the queueing models of bus bays are formed, and the equilibrium distribution functions are proposed by applying the embedded Markov chain to the traditional model of queuing theory in the steady state; then the calculation models of entering delay are derived at bays. Thirdly, the exiting delay is studied by using the queueing theory and the gap acceptance theory. Finally, the proposed models are validated using field-measured data, and then the influencing factors are discussed. With these models the delay is easily assessed knowing the characteristics of the dwell time distribution and traffic volume at the curb lane in different locations and different periods. It can provide basis for the efficiency evaluation of bus bays.

  8. Study on the calculation models of bus delay at bays using queueing theory and Markov chain.

    Science.gov (United States)

    Sun, Feng; Sun, Li; Sun, Shao-Wei; Wang, Dian-Hai

    2015-01-01

    Traffic congestion at bus bays has decreased the service efficiency of public transit seriously in China, so it is crucial to systematically study its theory and methods. However, the existing studies lack theoretical model on computing efficiency. Therefore, the calculation models of bus delay at bays are studied. Firstly, the process that buses are delayed at bays is analyzed, and it was found that the delay can be divided into entering delay and exiting delay. Secondly, the queueing models of bus bays are formed, and the equilibrium distribution functions are proposed by applying the embedded Markov chain to the traditional model of queuing theory in the steady state; then the calculation models of entering delay are derived at bays. Thirdly, the exiting delay is studied by using the queueing theory and the gap acceptance theory. Finally, the proposed models are validated using field-measured data, and then the influencing factors are discussed. With these models the delay is easily assessed knowing the characteristics of the dwell time distribution and traffic volume at the curb lane in different locations and different periods. It can provide basis for the efficiency evaluation of bus bays.

  9. Comparison of two numerical modelling codes for hydraulic and transport calculations in the near-field

    Energy Technology Data Exchange (ETDEWEB)

    Kalin, J., E-mail: jan.kalin@zag.s [Slovenian National Building and Civil Engineering Institute, Dimiceva 12, SI-1000 Ljubljana (Slovenia); Petkovsek, B., E-mail: borut.petkovsek@zag.s [Slovenian National Building and Civil Engineering Institute, Dimiceva 12, SI-1000 Ljubljana (Slovenia); Montarnal, Ph., E-mail: philippe.montarnal@cea.f [CEA/Saclay, DM2S/SFME/LSET, Gif-sur-Yvette, 91191 cedex (France); Genty, A., E-mail: alain.genty@cea.f [CEA/Saclay, DM2S/SFME/LSET, Gif-sur-Yvette, 91191 cedex (France); Deville, E., E-mail: estelle.deville@cea.f [CEA/Saclay, DM2S/SFME/LSET, Gif-sur-Yvette, 91191 cedex (France); Krivic, J., E-mail: jure.krivic@geo-zs.s [Geological Survey of Slovenia, Dimiceva 14, SI-1000 Ljubljana (Slovenia); Ratej, J., E-mail: joze.ratej@geo-zs.s [Geological Survey of Slovenia, Dimiceva 14, SI-1000 Ljubljana (Slovenia)

    2011-04-15

    In the past years the Slovenian Performance Analysis/Safety Assessment team has performed many generic studies for the future Slovenian low and intermediate level waste repository, most recently a Special Safety Analysis for the Krsko site. The modelling approach was to split the problem into three parts: near-field (detailed model of the repository), far-field (i.e., geosphere) and biosphere. In the Special Safety Analysis the code used to perform the near-field calculations was Hydrus2D. Recently the team has begun a cooperation with the French Commisariat al'Energie Atomique/Saclay (CEA/Saclay) and, as a part of this cooperation, began investigations into using the Alliances numerical platform for near-field calculations in order to compare the overall approach and calculated results. The article presents the comparison between these two codes for a silo-type repository that was considered in the Special Safety Analysis. The physical layout and characteristics of the repository are presented and a hydraulic and transport model of the repository is developed and implemented in Alliances. Some analysis of sensitivity to mesh fineness and to simulation timestep has been preformed and is also presented. The compared quantity is the output flux of radionuclides on the boundary of the model. Finally the results from Hydrus2D and Alliances are compared and the differences and similarities are commented.

  10. A theoretical model for calculation of the detective quantum efficiency in granular scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Cavouras, D. E-mail: cavouras@hol.gr; Kandarakis, I.; Tsoukos, S.; Kateris, A.; Nomicos, C.D.; Panayiotakis, G.S

    2001-11-01

    A theoretical model has been developed for calculating the detective quantum efficiency (DQE) of scintillators, by taking into account the internal structure of granular scintillators often used in medical imaging detectors. Scintillators were considered to consist of N elementary thin layers containing spherical scintillating grains of equal size. Grains were assumed to be regularly distributed within each thin layer, the thickness of the latter being equal to the grain diameter. Values of the X-ray absorption and X-ray attenuation coefficients, of the intrinsic X-ray to light conversion efficiency and of the optical scattering and absorption coefficients were used as input data to the model. Optical scattering and optical absorption coefficients were determined by fitting the model to experimental luminescence data. The model was employed to calculate the detective quantum efficiency of La{sub 2}O{sub 2}S:Tb, Y{sub 2}O{sub 2}S:Tb, Y{sub 2}O{sub 2}S:Eu, ZnSCdS:Ag, ZnSCdS:Au,Cu scintillators. Results of the calculations were found close to values published in previous studies.

  11. MATHEMATICAL MODEL FOR CALCULATION OF INFORMATION RISKS FOR INFORMATION AND LOGISTICS SYSTEM

    Directory of Open Access Journals (Sweden)

    A. G. Korobeynikov

    2015-05-01

    Full Text Available Subject of research. The paper deals with mathematical model for assessment calculation of information risks arising during transporting and distribution of material resources in the conditions of uncertainty. Meanwhile information risks imply the danger of origin of losses or damage as a result of application of information technologies by the company. Method. The solution is based on ideology of the transport task solution in stochastic statement with mobilization of mathematical modeling theory methods, the theory of graphs, probability theory, Markov chains. Creation of mathematical model is performed through the several stages. At the initial stage, capacity on different sites depending on time is calculated, on the basis of information received from information and logistic system, the weight matrix is formed and the digraph is under construction. Then there is a search of the minimum route which covers all specified vertexes by means of Dejkstra algorithm. At the second stage, systems of differential Kolmogorov equations are formed using information about the calculated route. The received decisions show probabilities of resources location in concrete vertex depending on time. At the third stage, general probability of the whole route passing depending on time is calculated on the basis of multiplication theorem of probabilities. Information risk, as time function, is defined by multiplication of the greatest possible damage by the general probability of the whole route passing. In this case information risk is measured in units of damage which corresponds to that monetary unit which the information and logistic system operates with. Main results. Operability of the presented mathematical model is shown on a concrete example of transportation of material resources where places of shipment and delivery, routes and their capacity, the greatest possible damage and admissible risk are specified. The calculations presented on a diagram showed

  12. Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

    Directory of Open Access Journals (Sweden)

    Stovgaard Kasper

    2010-08-01

    Full Text Available Abstract Background Genome sequencing projects have expanded the gap between the amount of known protein sequences and structures. The limitations of current high resolution structure determination methods make it unlikely that this gap will disappear in the near future. Small angle X-ray scattering (SAXS is an established low resolution method for routinely determining the structure of proteins in solution. The purpose of this study is to develop a method for the efficient calculation of accurate SAXS curves from coarse-grained protein models. Such a method can for example be used to construct a likelihood function, which is paramount for structure determination based on statistical inference. Results We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids the computationally costly iteration over all atoms. We estimated the form factors using generated data from a set of high quality protein structures. No ad hoc scaling or correction factors are applied in the calculation of the curves. Two coarse-grained representations of protein structure were investigated; two scattering bodies per amino acid led to significantly better results than a single scattering body. Conclusion We show that the obtained point estimates allow the calculation of accurate SAXS curves from coarse-grained protein models. The resulting curves are on par with the current state-of-the-art program CRYSOL, which requires full atomic detail. Our method was also comparable to CRYSOL in recognizing native structures among native-like decoys. As a proof-of-concept, we combined the coarse-grained Debye calculation with a previously described probabilistic model of protein structure, TorusDBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for

  13. An adaptive reduction algorithm for efficient chemical calculations in global atmospheric chemistry models

    Science.gov (United States)

    Santillana, Mauricio; Le Sager, Philippe; Jacob, Daniel J.; Brenner, Michael P.

    2010-11-01

    We present a computationally efficient adaptive method for calculating the time evolution of the concentrations of chemical species in global 3-D models of atmospheric chemistry. Our strategy consists of partitioning the computational domain into fast and slow regions for each chemical species at every time step. In each grid box, we group the fast species and solve for their concentration in a coupled fashion. Concentrations of the slow species are calculated using a simple semi-implicit formula. Separation of species between fast and slow is done on the fly based on their local production and loss rates. This allows for example to exclude short-lived volatile organic compounds (VOCs) and their oxidation products from chemical calculations in the remote troposphere where their concentrations are negligible, letting the simulation determine the exclusion domain and allowing species to drop out individually from the coupled chemical calculation as their production/loss rates decline. We applied our method to a 1-year simulation of global tropospheric ozone-NO x-VOC-aerosol chemistry using the GEOS-Chem model. Results show a 50% improvement in computational performance for the chemical solver, with no significant added error.

  14. System of Modelling and Calculation Analysis of Neutron- Physical Experiments at Fast Reactors

    Energy Technology Data Exchange (ETDEWEB)

    Moiseyev, A.V. [SSC RF - IPPE, 1 Bondarenko Square, Obninsk, Kaluga Region 249033 (Russian Federation)

    2008-07-01

    There is an actual task on storage, processing and analysis of the unique experimental data received on power fast reactors for their subsequent use in projects of fast reactors of new (4.) generation. For modeling and carrying out analysis of experiments the integrated computing system MODEXSYS has been developed. In this system the mechanism for consecutive calculation of a fast reactor states with the detailed description of its components is created. The system includes the database describing fast reactor states, results of neutron-physical characteristics measurements at fast reactor, calculation and benchmark models of experiments and calculation results. In system convenient search means and the special graphics shell are provided. It has Interfaces for processing of calculation results and their analysis. MODEXSYS system has been applied for analysis of three types of experiments at fast reactor: k{sub eff}, control rod worth and energy release distribution. The most important results of this analysis are described. Application of MODEXSYS system will raise accuracy and reliability of forecasting of fast reactors neutron-physical characteristics; for BN-600 reactor recommended level of accuracy is resulted. (authors)

  15. Model calculation of N2 Vegard-Kaplan band emissions in Martian dayglow

    CERN Document Server

    Jain, Sonal Kumar

    2011-01-01

    A model for N2 Vegard-Kaplan (VK) band (A^3Sigma_u^+ - X^1Sigma_g^+) emissions in Martian dayglow has been developed to explain the recent observations made by the Spectroscopy for Investigation of Characteristics of the Atmosphere of Mars (SPICAM) ultraviolet spectrograph aboard Mars Express. Steady state photoelectron fluxes and volume excitation rates have been calculated using the analytical yield spectra technique. Since interstate cascading is important for triplet states of N2, the population of any given level of N2 triplet states is calculated under statistical equilibrium considering direct excitation, cascading, and quenching effects. Relative population of all vibrational levels of each triplet state is calculated in the model. Line of sight intensities and height-integrated overhead intensities have been calculated for VK, first positive (B^3Pi_g - A^3Sigma_u^+), second positive (C^3Pi_u - B^3Pi_g), and Wu-Benesch (W^3Delta_u - B^3Pi_g) bands of N2. A reduction in the N2 density by a factor of 3 ...

  16. MPS solidification model. Analysis and calculation of macrosegregation in a casting ingot

    Science.gov (United States)

    Poirier, D. R.; Maples, A. L.

    1985-01-01

    Work performed on several existing solidification models for which computer codes and documentation were developed is presented. The models describe the solidification of alloys in which there is a time varying zone of coexisting solid and liquid phases; i.e., the S/L zone. The primary purpose of the models is to calculate macrosegregation in a casting or ingot which results from flow of interdendritic liquid in this S/L zone during solidification. The flow, driven by solidification contractions and by gravity acting on density gradients in the interdendritic liquid, is modeled as flow through a porous medium. In Model 1, the steady state model, the heat flow characteristics are those of steady state solidification; i.e., the S/L zone is of constant width and it moves at a constant velocity relative to the mold. In Model 2, the unsteady state model, the width and rate of movement of the S/L zone are allowed to vary with time as it moves through the ingot. Each of these models exists in two versions. Models 1 and 2 are applicable to binary alloys; models 1M and 2M are applicable to multicomponent alloys.

  17. Necessity of using heterogeneous ellipsoidal Earth model with terrain to calculate co-seismic effect

    Science.gov (United States)

    Cheng, Huihong; Zhang, Bei; Zhang, Huai; Huang, Luyuan; Qu, Wulin; Shi, Yaolin

    2016-04-01

    Co-seismic deformation and stress changes, which reflect the elasticity of the earth, are very important in the earthquake dynamics, and also to other issues, such as the evaluation of the seismic risk, fracture process and triggering of earthquake. Lots of scholars have researched the dislocation theory and co-seismic deformation and obtained the half-space homogeneous model, half-space stratified model, spherical stratified model, and so on. Especially, models of Okada (1992) and Wang (2003, 2006) are widely applied in the research of calculating co-seismic and post-seismic effects. However, since both semi-infinite space model and layered model do not take the role of the earth curvature or heterogeneity or topography into consideration, there are large errors in calculating the co-seismic displacement of a great earthquake in its impacted area. Meanwhile, the computational methods of calculating the co-seismic strain and stress are different between spherical model and plane model. Here, we adopted the finite element method which could well deal with the complex characteristics (such as anisotropy, discontinuities) of rock and different conditions. We use the mash adaptive technique to automatically encrypt the mesh at the fault and adopt the equivalent volume force replace the dislocation source, which can avoid the difficulty in handling discontinuity surface with conventional (Zhang et al., 2015). We constructed an earth model that included earth's layered structure and curvature, the upper boundary was set as a free surface and the core-mantle boundary was set under buoyancy forces. Firstly, based on the precision requirement, we take a testing model - - a strike-slip fault (the length of fault is 500km and the width is 50km, and the slippage is 10m) for example. Because of the curvature of the Earth, some errors certainly occur in plane coordinates just as previous studies (Dong et al., 2014; Sun et al., 2012). However, we also found that: 1) the co

  18. Verification of mathematical models for calculation of viscosity of molten oxide systems

    Directory of Open Access Journals (Sweden)

    S. Rosypalová

    2014-06-01

    Full Text Available The subject of this work is the comparison of numerically obtained values of dynamic viscosity using different types of mathematical models and experimentally measured data of viscosity of oxide systems. The ternary system of SiO2-CaO-Al2O3, which presents simplified base of the casting powders used in technological process, was submitted to the experiment. Experimental research of dynamic viscosity is highly limited by its complexity. That’s why model studies play such an important role in this field. For mathematic calculation of viscosity the NPL model, Iida model and Urbain model were chosen. The results of simulation were compared with the experimentally obtained values of viscosity.

  19. Calculation of Forming Limits for Sheet Metal using an Enhanced Continuous Damage Fracture Model

    Science.gov (United States)

    Nguyen, Ngoc-Trung; Kim, Dae-Young; Kim, Heon Young

    2011-08-01

    An enhanced continuous damage fracture model was introduced in this paper to calculate forming limits of sheet metal. The fracture model is a combination of a fracture criterion and a continuum damage constitutive law. A modified McClintock void growth fracture criterion was incorporated with a coupled damage-plasticity Gurson-type constitutive law. Also, by introducing a Lode angle dependent parameter to define the loading asymmetry condition, the shear effect was phenomenologically taken into account. The proposed fracture model was implemented using user-subroutines in commercial finite element software. The model was calibrated and correlated by the uniaxial tension, shear and notched specimens tests. Application of the fracture model for the LDH tests was discussed and the simulation results were compared with the experimental data.

  20. Implications of imprecision in kinetic rate data for photochemical model calculations

    Energy Technology Data Exchange (ETDEWEB)

    Stewart, R.W.; Thompson, A.M. [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center

    1997-12-31

    Evaluation of uncertainties in photochemical model calculations is of great importance to scientists performing assessment modeling. A major source of uncertainty is the measurement imprecision inherent in photochemical reaction rate data that modelers rely on. A rigorous method of evaluating the impact of data imprecision on computational uncertainty is the study of error propagation using Monte Carlo techniques. There are two problems with the current implementation of the Monte Carlo method. First, there is no satisfactory way of accounting for the variation of imprecision with temperature in 1, 2, or 3D models; second, due to its computational expense, it is impractical in 3D model studies. These difficulties are discussed. (author) 4 refs.

  1. A semiclassical model for the calculation of nonadiabatic transition probabilities for classically forbidden transitions.

    Science.gov (United States)

    Dang, Phuong-Thanh; Herman, Michael F

    2009-02-01

    A semiclassical surface hopping model is presented for the calculation of nonadiabatic transition probabilities for the case in which the avoided crossing point is in the classically forbidden regions. The exact potentials and coupling are replaced with simple functional forms that are fitted to the values, evaluated at the turning point in the classical motion, of the Born-Oppenheimer potentials, the nonadiabatic coupling, and their first few derivatives. For the one-dimensional model considered, reasonably accurate results for transition probabilities are obtained down to around 10(-10). The possible extension of this model to many dimensional problems is discussed. The fact that the model requires only information at the turning point, a point that the trajectories encounter would be a significant advantage in many dimensional problems over Landau-Zener type models, which require information at the avoided crossing seam, which is in the forbidden region where the trajectories do not go.

  2. Comparison of calculation methods for the tunnel splitting at excited states of biaxial spin models

    Institute of Scientific and Technical Information of China (English)

    Cui Xiao-Bo; Chen Zhi-De

    2004-01-01

    We present the calculation and comparison of tunnel splitting at excited levels of biaxial spin models by various methods, including the generalized instanton method, the generalized path integral method for coherent spin states,the perturbation method, and the exact method by numerical diagonalization of the Hamiltonian. It is found that,for integer spin with spin number around 10, tunnel splitting predicted by the generalized path integral for coherent spin states is about 10-n times of the exact numerical result for the nth excited level, while the ratio of the results of the perturbation method and the exact numerical method diverges in the large spin limit. We thus conclude that the generalized instanton method is the best approximate way for calculating tunnel splitting in spin models.

  3. Large-scale shell-model calculations of nuclei around mass 210

    Science.gov (United States)

    Teruya, E.; Higashiyama, K.; Yoshinaga, N.

    2016-06-01

    Large-scale shell-model calculations are performed for even-even, odd-mass, and doubly odd nuclei of Pb, Bi, Po, At, Rn, and Fr isotopes in the neutron deficit region (Z ≥82 ,N ≤126 ) assuming 208Pb as a doubly magic core. All the six single-particle orbitals between the magic numbers 82 and 126, namely, 0 h9 /2,1 f7 /2,0 i13 /2,2 p3 /2,1 f5 /2 , and 2 p1 /2 , are considered. For a phenomenological effective two-body interaction, one set of the monopole pairing and quadrupole-quadrupole interactions including the multipole-pairing interactions is adopted for all the nuclei considered. The calculated energies and electromagnetic properties are compared with the experimental data. Furthermore, many isomeric states are analyzed in terms of the shell-model configurations.

  4. Raman spectroscopy, ab-initio model calculations, and conformational, equilibria in ionic liquids

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2009-01-01

    spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT- Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methyl-imidazolium ([C4C1Im]+X-) salts. The rotational isomerism of the [C4C1Im]+ cation is described: the presence of anti...... systems in the future. A few examples will be discussed. Contents 12.1 Introduction...........307 12.2 Brief introduction to Raman spectroscopy ..............309 12.2.1 Basics .....................309 12.2.2 Experimental, fluorescence and fouriertransform- Raman spectroscopy instrumentation ...... 311 12.......3 Brief introduction to ab-initio model calculations .... 312 12.4 Case study on Raman spectroscopy and structure of imidazolium-based ionic liquids ..... 312 12.5 Raman spectra and structure of [C4C1Im]+ liquids ..... 315 12.6 Normal mode analysis and rotational isomerism of the [C4C1Im]+ cation...

  5. A theoretical model for calculation of molecular stopping power. Ph.D. Thesis

    Science.gov (United States)

    Xu, Y. J.

    1984-01-01

    A modified local plasma model is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H2 and He gas was calculated for incident proton energy ranging from 100 keV to 2.5 MeV. The stopping power of O2, N2, and water vapor was also calculated for incident proton energy ranging from 40 keV. to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to department from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed.

  6. Spontaneous magnetization of the superintegrable chiral Potts model: calculation of the determinant D{sub PQ}

    Energy Technology Data Exchange (ETDEWEB)

    Baxter, R J [Mathematical Sciences Institute, Australian National University, Canberra, ACT 0200 (Australia)

    2010-04-09

    For the Ising model, the calculation of the spontaneous magnetization leads to the problem of evaluating a determinant. Yang did this by calculating the eigenvalues in the large-lattice limit. Montroll, Potts and Ward expressed it as a Toeplitz determinant and used Szego's theorem: this is almost certainly the route originally travelled by Onsager. For the corresponding problem in the superintegrable chiral Potts model, neither approach appears to work: here we show that the determinant D{sub PQ} can be expressed as that of a product of two Cauchy-like matrices. One can then use the elementary exact formula for the Cauchy determinant. One of course regains the known result, originally conjectured in 1989.

  7. Fast and accurate calculations for cumulative first-passage time distributions in Wiener diffusion models

    DEFF Research Database (Denmark)

    Blurton, Steven Paul; Kesselmeier, M.; Gondan, Matthias

    2012-01-01

    related work on the density of first-passage times [Navarro, D.J., Fuss, I.G. (2009). Fast and accurate calculations for first-passage times in Wiener diffusion models. Journal of Mathematical Psychology, 53, 222-230]. Two representations exist for the distribution, both including infinite series. We......We propose an improved method for calculating the cumulative first-passage time distribution in Wiener diffusion models with two absorbing barriers. This distribution function is frequently used to describe responses and error probabilities in choice reaction time tasks. The present work extends...... derive upper bounds for the approximation error resulting from finite truncation of the series, and we determine the number of iterations required to limit the error below a pre-specified tolerance. For a given set of parameters, the representation can then be chosen which requires the least...

  8. Modified Bean Model and FEM Method Combined for Persistent Current Calculation in Superconducting Coils

    CERN Document Server

    Völlinger, Christine; Russenschuck, Stephan

    2001-01-01

    Field variations in the LHC superconducting magnets, e. g. during the ramping of the magnets, induce magnetization currents in the superconducting material, the so-called persistent currents that do not decay but persist due to the lack of resistivity. This paper describes a semi-analytical hysteresis model for hard superconductors, which has been developed for the computation of the total field errors arising from persistent currents. Since the superconducting coil is surrounded by a ferromagnetic yoke structure, the persistent current model is combined with the finite element method (FEM), as the non-linear yoke can only be calculated numerically. The used finite element method is based on a reduced vector potential formulation that avoids the meshing of the coil while calculating the part of the field arising from the source currents by means of the Biot-Savart Law. The combination allows to determine persistent current induced field errors as function of the excitation and for arbitrarily shaped iron yoke...

  9. Ground moving target signal model and power calculation in forward scattering micro radar

    Institute of Scientific and Technical Information of China (English)

    LONG Teng; HU Cheng; MIKHAIL Cherniakov

    2009-01-01

    Forward scattering micro radar is used for situation awareness;its operational range is relatively short because of the battery power and local horizon,the free space propagation model is not appropriate.The ground moving targets,such as humans,cars and tanks,have only comparable size with the transmitted signal wavelength;the point target model and the linear change of observation angle are not applicable.In this paper,the signal model of ground moving target is developed based on the case of forward scattering micro radar,considering the two-ray propagation model and area target model,and nonlinear change of observation angle as well as high order phase error.Furthermore,the analytical form of the received power from moving target has been obtained.Using the simulated forward scattering radar cross section,the received power of theoretical calculation is near to that of measured data.In addition,the simulated signal model of ground moving target is perfectly matched with the experimented data.All these results show the correctness of analytical calculation completely.

  10. Influence of polarization and a source model for dose calculation in MRT

    Energy Technology Data Exchange (ETDEWEB)

    Bartzsch, Stefan, E-mail: s.bartzsch@dkfz.de; Oelfke, Uwe [The Institute of Cancer Research, 15 Cotswold Road, Belmont, Sutton, Surrey SM2 5NG, United Kingdom and Deutsches Krebsforschungszentrum, Im Neuenheimer Feld 280, D-69120 Heidelberg (Germany); Lerch, Michael; Petasecca, Marco [Centre for Medical Radiation Physics, University of Wollongong, Northfields Avenue, Wollongong 2522 (Australia); Bräuer-Krisch, Elke [European Synchrotron Radiation Facility, 6 Rue Jules Horowitz, 38000 Grenoble (France)

    2014-04-15

    Purpose: Microbeam Radiation Therapy (MRT), an alternative preclinical treatment strategy using spatially modulated synchrotron radiation on a micrometer scale, has the great potential to cure malignant tumors (e.g., brain tumors) while having low side effects on normal tissue. Dose measurement and calculation in MRT is challenging because of the spatial accuracy required and the arising high dose differences. Dose calculation with Monte Carlo simulations is time consuming and their accuracy is still a matter of debate. In particular, the influence of photon polarization has been discussed in the literature. Moreover, it is controversial whether a complete knowledge of phase space trajectories, i.e., the simulation of the machine from the wiggler to the collimator, is necessary in order to accurately calculate the dose. Methods: With Monte Carlo simulations in the Geant4 toolkit, the authors investigate the influence of polarization on the dose distribution and the therapeutically important peak to valley dose ratios (PVDRs). Furthermore, the authors analyze in detail phase space information provided byMartínez-Rovira et al. [“Development and commissioning of a Monte Carlo photon model for the forthcoming clinical trials in microbeam radiation therapy,” Med. Phys. 39(1), 119–131 (2012)] and examine its influence on peak and valley doses. A simple source model is developed using parallel beams and its applicability is shown in a semiadjoint Monte Carlo simulation. Results are compared to measurements and previously published data. Results: Polarization has a significant influence on the scattered dose outside the microbeam field. In the radiation field, however, dose and PVDRs deduced from calculations without polarization and with polarization differ by less than 3%. The authors show that the key consequences from the phase space information for dose calculations are inhomogeneous primary photon flux, partial absorption due to inclined beam incidence outside

  11. Lattice dynamics and spin-phonon interactions in multiferroic RMn2O5: Shell model calculations

    Science.gov (United States)

    Litvinchuk, A. P.

    2009-08-01

    The results of the shell model lattice dynamics calculations of multiferroic RMn2O5 materials (space group Pbam) are reported. Theoretical even-parity eigenmode frequencies are compared with those obtained experimentally in polarized Raman scattering experiments for R=Ho,Dy. Analysis of displacement patterns allows to identify vibrational modes which facilitate spin-phonon coupling by modulating the Mn-Mn exchange interaction and provides explanation of the observed anomalous temperature behavior of phonons.

  12. A quark model calculation of yy->pipi including final-state interactions

    CERN Document Server

    Blundell, H G; Hay, G; Swanso, E

    2000-01-01

    A quark model calculation of the processes yy->pi+pi- and yy->pipi is performed. At tree level, only charged pions couple to the initial state photons and neutral pions are not exceeded in the final state. However a small but significant cross section is observed. We demonstrate that this may be accounted for by a rotation in isospin space induced by final-state interactions.

  13. Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    2007-01-01

    spectroscopy and ab-initio molecular orbital calculations. A discussion is given, based mainly on some recent FT-Raman spectroscopic results on the model ionic liquid system of 1-butyl-3-methylimidazolium ([C4mim][X]) salts. The rotational isomerism of the [C4mim]þ cation is described: the presence of anti...... will be applied to many more systems in the future. A few examples will be discussed....

  14. Model calculations of the relative effects of CFCs and their replacements on stratospheric ozone

    Science.gov (United States)

    Fisher, Donald A.; Hales, Charles H.; Filkin, David L.; Ko, Malcolm K. W.; Sze, N. Dak

    1990-01-01

    Because chlorine has been linked to the destruction of stratospheric ozone, the use of many fully halogenated compounds, such as the chlorofluorocarbons CFC-11 and -12, is restricted by international agreement. Hydrohalocarbons are under intensive development as replacements for CFCs. Because they contain hydrogen, these gases are susceptible to tropospheric destruction which significantly shortens their atmospheric lifetimes,. Model calculations show that chlorine-containing hydrohalocarbons have less effect on ozone, by an order of magnitude, than their regulated counterparts.

  15. Nuclear structure calculations in $^{20}$Ne with No-Core Configuration-Interaction model

    CERN Document Server

    Konieczka, Maciej

    2016-01-01

    Negative parity states in $^{20}$Ne and Gamow-Teller strength distribution for the ground-state beta-decay of $^{20}$Na are calculated for the very first time using recently developed No-Core Configuration-Interaction model. The approach is based on multi-reference density functional theory involving isospin and angular-momentum projections. Advantages and shortcomings of the method are briefly discussed.

  16. A deterministic partial differential equation model for dose calculation in electron radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Duclous, R; Dubroca, B [CELIA and IMB Laboratories, Bordeaux University, 33405 Talence (France); Frank, M, E-mail: duclous@celia.u-bordeaux1.f, E-mail: dubroca@celia.u-bordeaux1.f, E-mail: frank@mathcces.rwth-aachen.d [Department of Mathematics and Center for Computational Engineering Science, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen (Germany)

    2010-07-07

    High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung

  17. A deterministic partial differential equation model for dose calculation in electron radiotherapy

    Science.gov (United States)

    Duclous, R.; Dubroca, B.; Frank, M.

    2010-07-01

    High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung

  18. First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system.

    Directory of Open Access Journals (Sweden)

    Xuan L Liu

    Full Text Available The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT and phase-equilibria experiments that led to X-ray diffraction (XRD and electron probe micro-analysis (EPMA measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS calculations predict a large bcc-A2 (disordered/B2 (ordered miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

  19. Thermodynamic modeling of the Fe–Mo system coupled with experiments and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Rajkumar, V.B.; Hari Kumar, K.C., E-mail: kchkumar@iitm.ac.in

    2014-10-25

    Highlights: • Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. • Ab initio calculation results are employed to improve Gibbs energy functions. • New experimental data have been incorporated in the optimization. • Thermochemical properties: energy of formation, cohesive energy. • Calculated values are compared with experimental results. - Abstract: In this paper we report the Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. Newly measured enthalpy increment data, tie-line data and liquidus data for selected compositions are used as input for the Gibbs energy modeling, along with carefully selected thermochemical and phase diagram data from literature. Further, ab initio generated energy of formation at 0 K for the intermetallic phases and end-members of the sublattice model for the μ phase and the σ phase are also used in the optimization of model parameters of the Gibbs energy functions. Calculated phase diagram and the thermochemical properties show good agreement with the experimental data.

  20. A NOVEL SLIGHTLY COMPRESSIBLE MODEL FOR LOW MACH NUMBER PERFECT GAS FLOW CALCULATION

    Institute of Scientific and Technical Information of China (English)

    邓小刚; 庄逢甘

    2002-01-01

    By analyzing the characteristics of low Mach number perfect gas flows, a novel Slightly Compressible Model (SCM) for low Mach number perfect gas flows is derived. In view of numerical calculations, this model is proved very efficient,for it is kept within the p-v frame but does not have to satisfy the time consuming divergence-free condition in order to get the incompressible Navier-Stokes equation solutions. Writing the equations in the form of conservation laws, we have derived the characteristic systems which are necessary for numerical calculations. A cellcentered finite-volume method with flux difference upwind-biased schemes is used for the equation solutions and a new Exact Newton Relaxation (ENR) implicit method is developed. Various computed results are presented to validate the present model.Laminar flow solutions over a circular cylinder with wake developing and vortex shedding are presented. Results for inviscid flow over a sphere are compared in excellent agreement with the exact analytic incompressible solution. Three-dimensional viscous flow solutions over sphere and prolate spheroid are also calculated and compared well with experiments and other incompressible solutions. Finally, good convergent performaces are shown for sphere viscous flows.

  1. Joint kinematic calculation based on clinical direct kinematic versus inverse kinematic gait models.

    Science.gov (United States)

    Kainz, H; Modenese, L; Lloyd, D G; Maine, S; Walsh, H P J; Carty, C P

    2016-06-14

    Most clinical gait laboratories use the conventional gait analysis model. This model uses a computational method called Direct Kinematics (DK) to calculate joint kinematics. In contrast, musculoskeletal modelling approaches use Inverse Kinematics (IK) to obtain joint angles. IK allows additional analysis (e.g. muscle-tendon length estimates), which may provide valuable information for clinical decision-making in people with movement disorders. The twofold aims of the current study were: (1) to compare joint kinematics obtained by a clinical DK model (Vicon Plug-in-Gait) with those produced by a widely used IK model (available with the OpenSim distribution), and (2) to evaluate the difference in joint kinematics that can be solely attributed to the different computational methods (DK versus IK), anatomical models and marker sets by using MRI based models. Eight children with cerebral palsy were recruited and presented for gait and MRI data collection sessions. Differences in joint kinematics up to 13° were found between the Plug-in-Gait and the gait 2392 OpenSim model. The majority of these differences (94.4%) were attributed to differences in the anatomical models, which included different anatomical segment frames and joint constraints. Different computational methods (DK versus IK) were responsible for only 2.7% of the differences. We recommend using the same anatomical model for kinematic and musculoskeletal analysis to ensure consistency between the obtained joint angles and musculoskeletal estimates.

  2. The calculation of the circulation in South China Sea by a diagnostic model

    Institute of Scientific and Technical Information of China (English)

    ZHOU Weidong; YANG Yang; DONG Danpeng

    2008-01-01

    A high resolved two - dimensional linear global diagnostic model combining with the dynamical calculation is used to calculate ve- locity field in the South China Sea(SCS). The study of model results shows that eddy diffusion does not change basic structure of circulation in the SCS and does not change the direction of invasive water, but changes the value of transport considerably espe- cially in straits. The velocity field is not changed whether the wind stress is considered or not. This result shows the circulation is largely determined by a density field which well records most of the important contribution of the wind stress effect. Potential vor- ticity is calculated to testify the dynamics of the model results. The result shows that a good conservation of the nonlinear PV. This indicates most effects of the important nonlinear processes are well recorded in density and the nonlinear term is negligible so that the simplified model is reliable. The model results show the water exchanges between the SCS and open ocean or surrounding seas. Cold deep water invades through Luzon Strait and Warm shallow water is pushed out mainly through Karimata Straits. The model results also reveal the structure of the circulation in the SCS basin. In two circulations of upper and middle layers, a cyclon- ic one in the north and an anti-cyclonic one in the south, reflect the climatologic average of the circulation driven by monsoon. In the deep or bottom layer, these two circulations reflect the topography of the basin. Above the middle layer, invasive water enters westward in the north but the way of invasion of Kuroshio is not clear. Below the deep layer, a current goes down south near the east basin , and invasive water enters in the basin from the west Pacific.

  3. Model for the calculation of pressure loss through heavy fuel oil transfer pipelines

    Directory of Open Access Journals (Sweden)

    Hector Luis Laurencio-Alfonso,

    2012-10-01

    Full Text Available Considering the limitations of methodologies and empirical correlations in the evaluation of simultaneous effects produced by viscous and mix strength during the transfer of fluids through pipelines, this article presents the functional relationships that describe the pressure variations for the non-Newtonian fuel oil flowrate. The experimental study was conducted based on a characterization of the rheological behavior of fuel oil and modeling for a pseudoplastic behavior. The resulting model describes temperature changes, viscous friction effects and the effects of blending flow layers; which is therefore the basis of calculation for the selection, evaluation and rationalization of transport of heavy fuel oil by pipelines.

  4. Horizontal mixing coefficients for two-dimensional chemical models calculated from National Meteorological Center Data

    Science.gov (United States)

    Newman, P. A.; Schoeberl, M. R.; Plumb, R. A.

    1986-01-01

    Calculations of the two-dimensional, species-independent mixing coefficients for two-dimensional chemical models for the troposphere and stratosphere are performed using quasi-geostrophic potential vorticity fluxes and gradients from 4 years of National Meteorological Center data for the four seasons in both hemispheres. Results show that the horizontal mixing coefficient values for the winter lower stratosphere are broadly consistent with those currently employed in two-dimensional models, but the horizontal mixing coefficient values in the northern winter upper stratosphere are much larger than those usually used.

  5. MODELS OF FATIGUE LIFE CURVES IN FATIGUE LIFE CALCULATIONS OF MACHINE ELEMENTS – EXAMPLES OF RESEARCH

    Directory of Open Access Journals (Sweden)

    Grzegorz SZALA

    2014-03-01

    Full Text Available In the paper there was attempted to analyse models of fatigue life curves possible to apply in calculations of fatigue life of machine elements. The analysis was limited to fatigue life curves in stress approach enabling cyclic stresses from the range of low cycle fatigue (LCF, high cycle fatigue (HCF, fatigue limit (FL and giga cycle fatigue (GCF appearing in the loading spectrum at the same time. Chosen models of the analysed fatigue live curves will be illustrated with test results of steel and aluminium alloys.

  6. Parameter Estimation of a Plucked String Synthesis Model Using a Genetic Algorithm with Perceptual Fitness Calculation

    Directory of Open Access Journals (Sweden)

    Riionheimo Janne

    2003-01-01

    Full Text Available We describe a technique for estimating control parameters for a plucked string synthesis model using a genetic algorithm. The model has been intensively used for sound synthesis of various string instruments but the fine tuning of the parameters has been carried out with a semiautomatic method that requires some hand adjustment with human listening. An automated method for extracting the parameters from recorded tones is described in this paper. The calculation of the fitness function utilizes knowledge of the properties of human hearing.

  7. Total Sensitivity Index Calculation of Tool Requirement Model via Error Propagation Equation

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A new and convenient method is presented to calculate the total sensitivity indices defined by variance-based sensitivity analysis. By decomposing the output variance using error propagation equations, this method can transform the "double-loop" sampling procedure into "single-loop" one and obviously reduce the computation cost of analysis. In contrast with Sobol's and Fourier amplitude sensitivity test (FAST) method, which is limited in non-correlated variables, the new approach is suitable for correlated input variables. An application in semiconductor assembling and test manufacturing (ATM) factory indicates that this approach has a good performance in additive model and simple non-additive model.

  8. Downstream process synthesis for biochemical production of butanol, ethanol, and acetone from grains: generation of optimal and near-optimal flowsheets with conventional operating units.

    Science.gov (United States)

    Liu, Jiahong; Fan, L T; Seib, Paul; Friedler, Ferenc; Bertok, Botond

    2004-01-01

    Manufacturing butanol, ethanol, and acetone through grain fermentation has been attracting increasing research interest. In the production of these chemicals from fermentation, the cost of product recovery constitutes the major portion of the total production cost. Developing cost-effective flowsheets for the downstream processing is, therefore, crucial to enhancing the economic viability of this manufacturing method. The present work is concerned with the synthesis of such a process that minimizes the cost of the downstream processing. At the outset, a wide variety of processing equipment and unit operations, i.e., operating units, is selected for possible inclusion in the process. Subsequently, the exactly defined superstructure with minimal complexity, termed maximal structure, is constructed from these operating units with the rigorous and highly efficient graph-theoretic method for process synthesis based on process graphs (P-graphs). Finally, the optimal and near-optimal flowsheets in terms of cost are identified.

  9. The truth is out there: measured, calculated and modelled benthic fluxes.

    Science.gov (United States)

    Pakhomova, Svetlana; Protsenko, Elizaveta

    2016-04-01

    In a modern Earth science there is a great importance of understanding the processes, forming the benthic fluxes as one of element sources or sinks to or from the water body, which affects the elements balance in the water system. There are several ways to assess benthic fluxes and here we try to compare the results obtained by chamber experiments, calculated from porewater distributions and simulated with model. Benthic fluxes of dissolved elements (oxygen, nitrogen species, phosphate, silicate, alkalinity, iron and manganese species) were studied in the Baltic and Black Seas from 2000 to 2005. Fluxes were measured in situ using chamber incubations (Jch) and at the same time sediment cores were collected to assess the porewater distribution at different depths to calculate diffusive fluxes (Jpw). Model study was carried out with benthic-pelagic biogeochemical model BROM (O-N-P-Si-C-S-Mn-Fe redox model). It was applied to simulate biogeochemical structure of the water column and upper sediment and to assess the vertical fluxes (Jmd). By the behaviour at the water-sediment interface all studied elements can be divided into three groups: (1) elements which benthic fluxes are determined by the concentrations gradient only (Si, Mn), (2) elements which fluxes depend on redox conditions in the bottom water (Fe, PO4, NH4), and (3) elements which fluxes are strongly connected with organic matter fate (O2, Alk, NH4). For the first group it was found that measured fluxes are always higher than calculated diffusive fluxes (1.5calculated diffusive fluxes (0.01

  10. A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution

    Science.gov (United States)

    Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.

    2003-12-01

    We present a discrete solvent reaction field (DRF) model for the calculation of frequency-dependent hyperpolarizabilities of molecules in solution. In this model the solute is described using density functional theory (DFT) and the discrete solvent molecules are described with a classical polarizable model. The first hyperpolarizability is obtained in an efficient way using time-dependent DFT and the (2n+1) rule. The method was tested for liquid water using a model in which a water molecule is embedded in a cluster of 127 classical water molecules. The frequency-dependent first and second hyperpolarizabilities related to the electric field induced second harmonic generation (EFISH) experiment, were calculated both in the gas phase and in the liquid phase. For water in the gas phase, results are obtained in good agreement with correlated wave function methods and experiments by using the so-called shape-corrected exchange correlation (xc)-potentials. In the liquid phase the effect of using asymptotically correct functionals is discussed. The model reproduced the experimentally observed sign change in the first hyperpolarizaibility when going from the gas phase to the liquid phase. Furthermore, it is shown that the first hyperpolarizability is more sensitive to damping of the solvent-solute interactions at short range than the second hyperpolarizability.

  11. Comparison of different approaches for modelling microscope images on the basis of rigorous diffraction calculation

    Science.gov (United States)

    Bodermann, Bernd; Ehret, Gerd

    2005-08-01

    High resolution optical microscopy is still an important instrument for dimensional characterisation of micro- und nanostructures. For precise measurements of dimensional quantities a highly accurate modelling of the optical imaging on the basis of rigorous diffraction calculation is essential, which accounts for both the polarisation effects and the 2D or 3D geometry of the structures. Some applications like for example the measurements of linewidths on photomasks demands for measurement uncertainties of few nm or less. For these requirements the numerical and the model induced uncertainty, respectively, may be limiting factors even for sophisticated modelling software. At PTB we use two different rigorous grating diffraction models for modelling of the intensity distribution in the image plane, the rigorous coupled wave analysis (RCWA) method and the finite elements (FEM) method. In order to evaluate the performance of both methods we performed comparative calculations on the basis of a test suite of binary chrome on glass gratings with different line widths reaching from 100nm to 10μm, and with different line/space ratios between 0.01 and 100. We present results of this comparison for TE, TM and unpolarised Koehler illumination of the grating. Residual deviations between both methods and the resulting measurement uncertainty and related to the corresponding time consumptions are considered.

  12. Mathematical calculation model for geometrical parameters of timber mesh design with orthogonal grid

    Directory of Open Access Journals (Sweden)

    Loktev Dmitriy Aleksandrovich

    Full Text Available Mesh cover design, a multi-element design, which ensures the correct geometrical arrangement of the elements, is a very important task. The purpose of the given article is the development of a mathematical model for selecting the geometric parameters of wooden arches with mesh orthogonal grid with different input data. In this article three variants of design were observed. The main differences between them are in the relative position of longitudinal and transverse components. When performing static calculations of such designs in order to achieve their subsequent correct assembly, the following location conditions were observed: all the items must strictly match with each other without a gap and without overlap. However, these conditions must be met for any ratio of height to the arch span, the number of longitudinal members and the thickness of longitudinal members. Inverse problems also take place. In this case, the geometric calculation is not possible to vary the cross-section elements, and the stress-strain state of the cover is provided by varying the pitch of the transverse arches of the elements, on which the geometric calculation has no influence. All this determines the need for universal mathematical models describing any geometrical parameter of the designs needed for their geometrical calculation. The basic approach for the development of such models is the use of the known trigonometric formulas, giving a complete description of the desired geometry of the arch. Finally three transcendental equations were obtained, the solution algorithm of which using Newton’s method is presented in the MathCAD. The complexity of solving such equations using the proposed algorithm in the MathCAD is reduced to a minimum.

  13. Use of the FACTS solvation model for protein-ligand docking calculations. Application to EADock.

    Science.gov (United States)

    Zoete, Vincent; Grosdidier, Aurélien; Cuendet, Michel; Michielin, Olivier

    2010-01-01

    Protein-ligand docking has made important progress during the last decade and has become a powerful tool for drug development, opening the way to virtual high throughput screening and in silico structure-based ligand design. Despite the flattering picture that has been drawn, recent publications have shown that the docking problem is far from being solved, and that more developments are still needed to achieve high successful prediction rates and accuracy. Introducing an accurate description of the solvation effect upon binding is thought to be essential to achieve this goal. In particular, EADock uses the Generalized Born Molecular Volume 2 (GBMV2) solvent model, which has been shown to reproduce accurately the desolvation energies calculated by solving the Poisson equation. Here, the implementation of the Fast Analytical Continuum Treatment of Solvation (FACTS) as an implicit solvation model in small molecules docking calculations has been assessed using the EADock docking program. Our results strongly support the use of FACTS for docking. The success rates of EADock/FACTS and EADock/GBMV2 are similar, i.e. around 75% for local docking and 65% for blind docking. However, these results come at a much lower computational cost: FACTS is 10 times faster than GBMV2 in calculating the total electrostatic energy, and allows a speed up of EADock by a factor of 4. This study also supports the EADock development strategy relying on the CHARMM package for energy calculations, which enables straightforward implementation and testing of the latest developments in the field of Molecular Modeling.

  14. A model for cross-referencing and calculating similarity of metal alloys

    Directory of Open Access Journals (Sweden)

    Svetlana Pocajt

    2013-12-01

    Full Text Available This paper presents an innovative model for the comparison and crossreferencing of metal alloys, in order to determine their interchangeability in engineering, manufacturing and material sourcing. The model uses a large alloy database and statistical approach to estimate missing composition and mechanical properties parameters and to calculate property intervals. A classification of metals and fuzzy logic are then applied to compare metal alloys. The model and its algorithm have been implemented and tested in real-life applications. In this paper, an application of the model in finding unknown equivalent metals by comparing their compositions and mechanical properties in a very large metals database is described, and possibilities for further research and new applications are presented.

  15. A computer code for calculations in the algebraic collective model of the atomic nucleus

    CERN Document Server

    Welsh, T A

    2016-01-01

    A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1,1) x SO(5) dynamical group. This, in particular, obviates the use of coefficients of fractional parentage. This paper reviews the mathematical formulation of the ACM, and serves as a manual for the code. The code makes use of expressions for matrix elements derived elsewhere and newly derived matrix elements of the operators [pi x q x pi]_0 and [pi x pi]_{LM}, where q_M are the model's quadrupole moments, and pi_N are corresponding conjugate momenta (-2>=M,N<=2). The code also provides ready access to SO(3)-reduced SO(5) Clebsch-Gordan coefficients through data files provided with the code.

  16. Development of an algebraic stress/two-layer model for calculating thrust chamber flow fields

    Science.gov (United States)

    Chen, C. P.; Shang, H. M.; Huang, J.

    1993-01-01

    Following the consensus of a workshop in Turbulence Modeling for Liquid Rocket Thrust Chambers, the current effort was undertaken to study the effects of second-order closure on the predictions of thermochemical flow fields. To reduce the instability and computational intensity of the full second-order Reynolds Stress Model, an Algebraic Stress Model (ASM) coupled with a two-layer near wall treatment was developed. Various test problems, including the compressible boundary layer with adiabatic and cooled walls, recirculating flows, swirling flows and the entire SSME nozzle flow were studied to assess the performance of the current model. Detailed calculations for the SSME exit wall flow around the nozzle manifold were executed. As to the overall flow predictions, the ASM removes another assumption for appropriate comparison with experimental data, to account for the non-isotropic turbulence effects.

  17. An explicit solution for calculating optimum spawning stock size from Ricker's stock recruitment model.

    Science.gov (United States)

    Scheuerell, Mark D

    2016-01-01

    Stock-recruitment models have been used for decades in fisheries management as a means of formalizing the expected number of offspring that recruit to a fishery based on the number of parents. In particular, Ricker's stock recruitment model is widely used due to its flexibility and ease with which the parameters can be estimated. After model fitting, the spawning stock size that produces the maximum sustainable yield (S MSY) to a fishery, and the harvest corresponding to it (U MSY), are two of the most common biological reference points of interest to fisheries managers. However, to date there has been no explicit solution for either reference point because of the transcendental nature of the equation needed to solve for them. Therefore, numerical or statistical approximations have been used for more than 30 years. Here I provide explicit formulae for calculating both S MSY and U MSY in terms of the productivity and density-dependent parameters of Ricker's model.

  18. Calculation of radiation acoustical fields from phased arrays with nonparaxial multi-Gaussian beam model

    Institute of Scientific and Technical Information of China (English)

    ZHAO Xinyu; GANG Tie; ZHANG Bixing

    2009-01-01

    A nonparaxial multi-Gaussian beam model based on the rectangular aperture is proposed in order to overcome the hmitation of paraxial Gaussian beam model which losing accuracy in off-axis beam fields. With the method, acoustical field generated by an ultra-sonic linear phased array transducer is calculated and compared with the corresponding field obtained by Rayleigh-Sommerfeld integral, paraxial multi-Gaussian beam model, and Fraunhof-fer approximation method. Simulation examples show that nonparaxial multi-Gaussian beam model is not limited by the paraxial approximation condition and can predict efficiently and accurately the acoustical field radiated by a linear phased array transducer over a wide range of steering angles.

  19. Steady-State Process Modelling

    DEFF Research Database (Denmark)

    2011-01-01

    illustrate the “equation oriented” approach as well as the “sequential modular” approach to solving complex flowsheets for steady state applications. The applications include the Williams-Otto plant, the hydrodealkylation (HDA) of toluene, conversion of ethylene to ethanol and a bio-ethanol process.......This chapter covers the basic principles of steady state modelling and simulation using a number of case studies. Two principal approaches are illustrated that develop the unit operation models from first principles as well as through application of standard flowsheet simulators. The approaches...

  20. Development of sump model for containment hydrogen distribution calculations using CFD code

    Energy Technology Data Exchange (ETDEWEB)

    Ravva, Srinivasa Rao, E-mail: srini@aerb.gov.in [Indian Institute of Technology-Bombay, Mumbai (India); Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai (India); Iyer, Kannan N. [Indian Institute of Technology-Bombay, Mumbai (India); Gaikwad, A.J. [Nuclear Safety Analysis Division, Atomic Energy Regulatory Board, Mumbai (India)

    2015-12-15

    Highlights: • Sump evaporation model was implemented in FLUENT using three different approaches. • Validated the implemented sump evaporation models against TOSQAN facility. • It was found that predictions are in good agreement with the data. • Diffusion based model would be able to predict both condensation and evaporation. - Abstract: Computational Fluid Dynamics (CFD) simulations are necessary for obtaining accurate predictions and local behaviour for carrying out containment hydrogen distribution studies. However, commercially available CFD codes do not have all necessary models for carrying out hydrogen distribution analysis. One such model is sump or suppression pool evaporation model. The water in the sump may evaporate during the accident progression and affect the mixture concentrations in the containment. Hence, it is imperative to study the sump evaporation and its effect. Sump evaporation is modelled using three different approaches in the present work. The first approach deals with the calculation of evaporation flow rate and sump liquid temperature and supplying these quantities through user defined functions as boundary conditions. In this approach, the mean values of the domain are used. In the second approach, the mass, momentum, energy and species sources arise due to the sump evaporation are added to the domain through user defined functions. Cell values adjacent to the sump interface are used in this. Heat transfer between gas and liquid is calculated automatically by the code itself. However, in these two approaches, the evaporation rate was computed using an experimental correlation. In the third approach, the evaporation rate is directly estimated using diffusion approximation. The performance of these three models is compared with the sump behaviour experiment conducted in TOSQAN facility.Classification: K. Thermal hydraulics.

  1. Study on Flowsheet Optimization for Some Magnetic Separation Plant in Gongchangling%弓长岭某磁选厂工艺流程优化研究

    Institute of Scientific and Technical Information of China (English)

    陈中航; 赵通林; 陈广振

    2013-01-01

    Based on the analysis of ore properties of Gongchangling lean magnetite, parameter experiment and continuous separation experiment with two different flowsheets were carried out. Based on the comparison among the separating indexes, it can be concluded that the flowsheet consisting of stage grinding, single low-intensity magnetic separation, and a further processing with successively fine screens, magnetic separation column and centrifugal separator, was proper for treating this magnetite ore. Furthermore, the test results show this flowsheet is characterized by simple and reliable process, low operation cost and high iron recovery.%分析了弓长岭某贫磁铁矿矿石性质,进行了条件试验和两种工艺流程的连选试验,通过选别指标的对比,确定了阶段磨矿、单一磁选、细筛-磁选柱-离心机流程为处理弓长岭某磁铁矿的合理流程.试验结果表明:该流程具有流程简单、运行成本低、铁回收率高、工艺可靠等优点.

  2. Animation model of Krsko nuclear power plant for RELAP5 calculations

    Energy Technology Data Exchange (ETDEWEB)

    Prosek, Andrej, E-mail: andrej.prosek@ijs.s [Jozef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); Mavko, Borut [Jozef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia)

    2011-04-15

    Today most software applications, also in the nuclear field, come with a graphical user interface. The first graphical user interface for the RELAP5 thermal-hydraulic computer code was called the Nuclear Plant Analyzer (NPA). Later, Symbolic Nuclear Analysis Package (SNAP) was developed. The purpose of the present study was to develop SNAP animation model of Krsko nuclear power plant (NPP) for RELAP5 calculations with the aim to help analyze the results. In addition, the reference calculations for Krsko full scope simulator validation were performed with the latest RELAP5/MOD3.3 Patch 03 code and compared to previous RELAP5 versions to provide verified source data, needed to demonstrate animation model. In total six scenarios were analyzed: two scenarios of the small-break loss-of-coolant accident, two scenarios of the loss of main feedwater, a scenario of the anticipated transient without scram, and a scenario of the steam generator tube rupture. The use of SNAP for animation of Krsko nuclear power plant analyses showed several benefits, especially better understanding of the calculated physical phenomena and processes. It can be concluded that an animation tool was created, which enables to analyze very complex accident scenarios. The graphical surface helps keeping the overview and focusing on the main influences. Also, the use of such support tools to system codes may significantly contribute to better quality of safety analysis.

  3. First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

    Institute of Scientific and Technical Information of China (English)

    Wu Qiong; Li Shu-Suo; Ma Yue; Gong Sheng-Kai

    2012-01-01

    The diffusion coefficients of several alloying elements (Al,Mo,Co,Ta,Ru,W,Cr,Re) in Ni are directly calculated using the five-frequency model and the first principles density functional theory.The correlation factors provided by the five-frequency model are explicitly calculated.The calculated diffusion coefficients show their excellent agreement with the available experimental data.Both the diffusion pre-factor (Do) and the activation energy (Q) of impurity diffusion are obtained.The diffusion coefficients above 700 K are sorted in the following order:DAl > DCr > DCo > DTa >DMo > DRu > DW > DRe.It is found that there is a positive correlation between the atomic radius of the solute and the jump energy of Ni that results in the rotation of the solute-vacancy pair (E1).The value of E2-E1 (E2 is the solute diffusion energy) and the correlation factor each also show a positive correlation.The larger atoms in the same series have lower diffusion activation energies and faster diffusion coefficients.

  4. MODELING AND CALCULATION OF FLOW AMPLIFIER PARAMETERS IN STEERING OF HEAVY TRUCKS

    Directory of Open Access Journals (Sweden)

    V. P. Avtushko

    2008-01-01

    Full Text Available The paper analyzes prospects pertaining to development of methods for dynamic calculation of monitoring hydraulic units with various types of relations.  Calculated diagram of steering hydraulic drive with flow amplifier and turning cylinder has been given in the paper and its dynamic model has been developed. A hydraulic drive is considered as a system with lumped parameters. It is supposed that properties of working fluid are unchangeable during transient process; leakages and cavitations do not occur; fluid can be pressed; resistance of service drain line is taken into account. Model has been developed with due account of resistance of manifolds and internal channels of flow amplifier, hydrodynamic forces, that influence on amplifier control valves, and friction forces of movable elements. Multi-variant dynamic calculation has been done and some results of the investigations are presented in the paper. The paper also contains analysis that shows influence of various design and component parameters of flow amplifier on the drive dynamics. 

  5. Model-based dose calculations for {sup 125}I lung brachytherapy

    Energy Technology Data Exchange (ETDEWEB)

    Sutherland, J. G. H.; Furutani, K. M.; Garces, Y. I.; Thomson, R. M. [Carleton Laboratory for Radiotherapy Physics, Department of Physics, Carleton University, Ottawa, Ontario K1S 5B6 (Canada); Department of Radiation Oncology, Mayo Clinic College of Medicine, Rochester, Minnesota 55905 (United States); Carleton Laboratory for Radiotherapy Physics, Department of Physics, Carleton University, Ottawa, Ontario K1S 5B6 (Canada)

    2012-07-15

    Purpose: Model-baseddose calculations (MBDCs) are performed using patient computed tomography (CT) data for patients treated with intraoperative {sup 125}I lung brachytherapy at the Mayo Clinic Rochester. Various metallic artifact correction and tissue assignment schemes are considered and their effects on dose distributions are studied. Dose distributions are compared to those calculated under TG-43 assumptions. Methods: Dose distributions for six patients are calculated using phantoms derived from patient CT data and the EGSnrc user-code BrachyDose. {sup 125}I (GE Healthcare/Oncura model 6711) seeds are fully modeled. Four metallic artifact correction schemes are applied to the CT data phantoms: (1) no correction, (2) a filtered back-projection on a modified virtual sinogram, (3) the reassignment of CT numbers above a threshold in the vicinity of the seeds, and (4) a combination of (2) and (3). Tissue assignment is based on voxel CT number and mass density is assigned using a CT number to mass density calibration. Three tissue assignment schemes with varying levels of detail (20, 11, and 5 tissues) are applied to metallic artifact corrected phantoms. Simulations are also performed under TG-43 assumptions, i.e., seeds in homogeneous water with no interseed attenuation. Results: Significant dose differences (up to 40% for D{sub 90}) are observed between uncorrected and metallic artifact corrected phantoms. For phantoms created with metallic artifact correction schemes (3) and (4), dose volume metrics are generally in good agreement (less than 2% differences for all patients) although there are significant local dose differences. The application of the three tissue assignment schemes results in differences of up to 8% for D{sub 90}; these differences vary between patients. Significant dose differences are seen between fully modeled and TG-43 calculations with TG-43 underestimating the dose (up to 36% in D{sub 90}) for larger volumes containing higher proportions of

  6. A double-step truncation procedure for large-scale shell-model calculations

    CERN Document Server

    Coraggio, L; Itaco, N

    2016-01-01

    We present a procedure that is helpful to reduce the computational complexity of large-scale shell-model calculations, by preserving as much as possible the role of the rejected degrees of freedom in an effective approach. Our truncation is driven first by the analysis of the effective single-particle energies of the original large-scale shell-model hamiltonian, so to locate the relevant degrees of freedom to describe a class of isotopes or isotones, namely the single-particle orbitals that will constitute a new truncated model space. The second step is to perform an unitary transformation of the original hamiltonian from its model space into the truncated one. This transformation generates a new shell-model hamiltonian, defined in a smaller model space, that retains effectively the role of the excluded single-particle orbitals. As an application of this procedure, we have chosen a realistic shell-model hamiltonian defined in a large model space, set up by seven and five proton and neutron single-particle orb...

  7. A Comparison of Model Calculation and Measurement of Absorbed Dose for Proton Irradiation. Chapter 5

    Science.gov (United States)

    Zapp, N.; Semones, E.; Saganti, P.; Cucinotta, F.

    2003-01-01

    With the increase in the amount of time spent EVA that is necessary to complete the construction and subsequent maintenance of ISS, it will become increasingly important for ground support personnel to accurately characterize the radiation exposures incurred by EVA crewmembers. Since exposure measurements cannot be taken within the organs of interest, it is necessary to estimate these exposures by calculation. To validate the methods and tools used to develop these estimates, it is necessary to model experiments performed in a controlled environment. This work is such an effort. A human phantom was outfitted with detector equipment and then placed in American EMU and Orlan-M EVA space suits. The suited phantom was irradiated at the LLUPTF with proton beams of known energies. Absorbed dose measurements were made by the spaceflight operational dosimetrist from JSC at multiple sites in the skin, eye, brain, stomach, and small intestine locations in the phantom. These exposures are then modeled using the BRYNTRN radiation transport code developed at the NASA Langley Research Center, and the CAM (computerized anatomical male) human geometry model of Billings and Yucker. Comparisons of absorbed dose calculations with measurements show excellent agreement. This suggests that there is reason to be confident in the ability of both the transport code and the human body model to estimate proton exposure in ground-based laboratory experiments.

  8. The modeler's influence on calculated solubilities for performance assessments at the Aspo Hard-rock Laboratory

    Science.gov (United States)

    Ernren, A.T.; Arthur, R.; Glynn, P.D.; McMurry, J.

    1999-01-01

    Four researchers were asked to provide independent modeled estimates of the solubility of a radionuclide solid phase, specifically Pu(OH)4, under five specified sets of conditions. The objectives of the study were to assess the variability in the results obtained and to determine the primary causes for this variability.In the exercise, modelers were supplied with the composition, pH and redox properties of the water and with a description of the mineralogy of the surrounding fracture system A standard thermodynamic data base was provided to all modelers. Each modeler was encouraged to use other data bases in addition to the standard data base and to try different approaches to solving the problem.In all, about fifty approaches were used, some of which included a large number of solubility calculations. For each of the five test cases, the calculated solubilities from different approaches covered several orders of magnitude. The variability resulting from the use of different thermodynamic data bases was in most cases, far smaller than that resulting from the use of different approaches to solving the problem.

  9. A simplified model for calculating atmospheric radionuclide transport and early health effects from nuclear reactor accidents

    Energy Technology Data Exchange (ETDEWEB)

    Madni, I.K. [Brookhaven National Lab., Upton, NY (United States); Cazzoli, E.G.; Khatib-Rahbar, M. [Energy Research, Inc., Rockville, MD (United States)

    1995-11-01

    During certain hypothetical severe accidents in a nuclear power plant, radionuclides could be released to the environment as a plume. Prediction of the atmospheric dispersion and transport of these radionuclides is important for assessment of the risk to the public from such accidents. A simplified PC-based model was developed that predicts time-integrated air concentration of each radionuclide at any location from release as a function of time integrated source strength using the Gaussian plume model. The solution procedure involves direct analytic integration of air concentration equations over time and position, using simplified meteorology. The formulation allows for dry and wet deposition, radioactive decay and daughter buildup, reactor building wake effects, the inversion lid effect, plume rise due to buoyancy or momentum, release duration, and grass height. Based on air and ground concentrations of the radionuclides, the early dose to an individual is calculated via cloudshine, groundshine, and inhalation. The model also calculates early health effects based on the doses. This paper presents aspects of the model that would be of interest to the prediction of environmental flows and their public consequences.

  10. Calculations of inflaton decays and reheating: with applications to no-scale inflation models

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, John [Theoretical Particle Physics and Cosmology Group, Department of Physics,King’s College London,London WC2R 2LS (United Kingdom); Theory Division, CERN,CH-1211 Geneva 23 (Switzerland); Garcia, Marcos A.G. [William I. Fine Theoretical Physics Institute, School of Physics and Astronomy,University of Minnesota,116 Church Street SE, Minneapolis, MN 55455 (United States); Nanopoulos, Dimitri V. [George P. and Cynthia W. Mitchell Institute for Fundamental Physics and Astronomy, Texas A& M University,College Station, 77843 Texas (United States); Astroparticle Physics Group, Houston Advanced Research Center (HARC), Mitchell Campus, Woodlands, 77381 Texas (United States); Academy of Athens, Division of Natural Sciences,28 Panepistimiou Avenue, Athens 10679 (Greece); Olive, Keith A. [William I. Fine Theoretical Physics Institute, School of Physics and Astronomy,University of Minnesota,116 Church Street SE, Minneapolis, MN 55455 (United States)

    2015-07-30

    We discuss inflaton decays and reheating in no-scale Starobinsky-like models of inflation, calculating the effective equation-of-state parameter, w, during the epoch of inflaton decay, the reheating temperature, T{sub reh}, and the number of inflationary e-folds, N{sub ∗}, comparing analytical approximations with numerical calculations. We then illustrate these results with applications to models based on no-scale supergravity and motivated by generic string compactifications, including scenarios where the inflaton is identified as an untwisted-sector matter field with direct Yukawa couplings to MSSM fields, and where the inflaton decays via gravitational-strength interactions. Finally, we use our results to discuss the constraints on these models imposed by present measurements of the scalar spectral index n{sub s} and the tensor-to-scalar perturbation ratio r, converting them into constraints on N{sub ∗}, the inflaton decay rate and other parameters of specific no-scale inflationary models.

  11. Dynamic calculation model and seismic response for frame supporting structure with prestressed anchors

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    A dynamic calculation model of frame supporting structures with prestressed anchors for the slope stability is proposed. The frame and soil are closely contacted in the role of prestressed anchors and they cannot be separated along the whole slope. The lateral displacement of frame and soil is nearly in phase. The movement characteristic satisfies the theory of elastic foundation beam. The frame is treated with elastic foundation beam in this model. The influence of prestressed anchors is simplified as linear spring and damped system related with velocity. Under the condition of horizontal earthquake excitation, the equation of vibration response is established by using the model of dynamic Winkler beam and the analytical solutions are obtained for simple harmonic vibration. This method is applied to a case record for illustration of its capability, in order to verify the method, 3D nonlinear FEM (ADINA) is used to analyze the seismic performance of this case, the comparative results show that the design and the analysis are safe and credible by using the proposed method. The calculation model provides a new way for earthquake analysis and seismic design of slope stability supported by frame structure with prestressed anchors.

  12. Quantum chemical calculations using the Floating Point Systems, Inc. Model 164 attached processor

    Energy Technology Data Exchange (ETDEWEB)

    Shepard, R.; Bair, R.A.; Eades, R.A.; Wagner, A.F.; Davis, M.J.; Harding, L.B.; Dunning, T.H. Jr.

    1983-01-01

    The Theoretical Chemistry Group at Argonne National Laboratory has had a Floating Point System, Inc., Model 164 Attached Processor (FPS-164) for several months. Actual production calculations, as well as benchmark calculations, indicate that the FPS-164 is capable of performance comparable to large mainframe computers, the groups experience with the FPS-164 includes the conversion of a complete system of electronic structure codes, including integral evaluation programs, generalized valence bond programs, integral transformation programs, and unitary group configuration interaction programs, and two classical trajectory codes. Timings of these programs at various levels of optimization along with estimates of the amount of effort required to make the necessary program modifications are discussed. 10 references, 2 figures, 2 tables.

  13. Testing the spin-cutoff parameterization with shell-model calculations

    CERN Document Server

    Spinella, William M

    2013-01-01

    The nuclear level density, an important input to Hauser-Feshbach calculations, depends not only on excitation energy but also on angular momentum J. The J-dependence of the level density at fixed excitation energy E_x is usually parameterized via the spin-cutoff factor sigma. We carefully test the statistical accuracy of this parameterization for a large number of spectra computed using semi-realistic interactions in the interacting shell model, with a nonlinear least-squares fit of sigma and finding the error bar in sigma. The spin-cutoff parameterization works well as long as there are enough states to be statistical. In turn, the spin-cutoff factor can be related to the average value of J^2 at a fixed excitation energy, and we briefly investigate extracting from a thermal calculation such as one might do via Monte Carlo.

  14. Large scale shell model calculations for even-even $^{62-66}$Fe isotopes

    CERN Document Server

    Srivastava, P C

    2009-01-01

    The recently measured experimental data of Legnaro National Laboratories on neutron rich even isotopes of $^{62-66}$Fe with A=62,64,66 have been interpreted in the framework of large scale shell model. Calculations have been performed with a newly derived effective interaction GXPF1A in full $\\it{fp}$ space without truncation. The experimental data is very well explained for $^{62}$Fe, satisfactorily reproduced for $^{64}$Fe and poorly fitted for $^{66}$Fe. The increasing collectivity reflected in experimental data when approaching N=40 is not reproduced in calculated values. This indicates that whereas the considered valence space is adequate for $^{62}$Fe, inclusion of higher orbits from $\\it{sdg}$ shell is required for describing $^{66}$Fe.

  15. An equivalent circuit model and power calculations for the APS SPX crab cavities.

    Energy Technology Data Exchange (ETDEWEB)

    Berenc, T. (Accelerator Systems Division (APS))

    2012-03-21

    An equivalent parallel resistor-inductor-capacitor (RLC) circuit with beam loading for a polarized TM110 dipole-mode cavity is developed and minimum radio-frequency (rf) generator requirements are calculated for the Advanced Photon Source (APS) short-pulse x-ray (SPX) superconducting rf (SRF) crab cavities. A beam-loaded circuit model for polarized TM110 mode crab cavities was derived. The single-cavity minimum steady-state required generator power has been determined for the APS SPX crab cavities for a storage ring current of 200mA DC current as a function of external Q for various vertical offsets including beam tilt and uncontrollable detuning. Calculations to aid machine protection considerations were given.

  16. Modeling and Calculation of Impact Friction Caused by Corner Contact in Gear Transmission

    Institute of Scientific and Technical Information of China (English)

    ZHOU Changjiang; CHEN Siyu

    2014-01-01

    Corner contact in gear pair causes vibration and noise, which has attracted many attentions. However, teeth errors and deformation make it difficulty to determine the point situated at corner contact and study the mechanism of teeth impact friction in the current researches. Based on the mechanism of corner contact, the process of corner contact is divided into two stages of impact and scratch, and the calculation model including gear equivalent error-combined deformation is established along the line of action. According to the distributive law, gear equivalent error is synthesized by base pitch error, normal backlash and tooth profile modification on the line of action. The combined tooth compliance of the first point lying in corner contact before the normal path is inversed along the line of action, on basis of the theory of engagement and the curve of tooth synthetic compliance & load-history. Combined secondarily the equivalent error with the combined deflection, the position standard of the point situated at corner contact is probed. Then the impact positions and forces, from the beginning to the end during corner contact before the normal path, are calculated accurately. Due to the above results, the lash model during corner contact is founded, and the impact force and frictional coefficient are quantified. A numerical example is performed and the averaged impact friction coefficient based on the presented calculation method is validated. This research obtains the results which could be referenced to understand the complex mechanism of teeth impact friction and quantitative calculation of the friction force and coefficient, and to gear exact design for tribology.

  17. Theoretical modeling of zircon's crystal morphology according to data of atomistic calculations

    Science.gov (United States)

    Gromalova, Natalia; Nikishaeva, Nadezhda; Eremin, Nikolay

    2017-04-01

    Zircon is an essential mineral that is used in the U-Pb dating. Moreover, zircon is highly resistant to radioactive exposure. It is of great interest in solving both fundamental and applied problems associated with the isolation of high-level radioactive waste. There is significant progress in forecasting of the most energetically favorable crystal structures at the present time. Unfortunately, the theoretical forecast of crystal morphology at high technological level is under-explored nowadays, though the estimation of crystal equilibrium habit is extremely important in studying the physical and chemical properties of new materials. For the first time, the thesis about relation of the equilibrium shape of a crystal with its crystal structure was put forward in the works by O.Brave. According to it, the idealized habit is determined in the simplest case by a correspondence with the reticular densities Rhkl of individual faces. This approach, along with all subsequent corrections, does not take into account the nature of atoms and the specific features of the chemical bond in crystals. The atomistic calculations of crystal surfaces are commonly performed using the energetic characteristics of faces, namely, the surface energy (Esurf), which is a measure of the thermodynamic stability of the crystal face. The stable crystal faces are characterized by small positive values of Esurf. As we know from our previous research (Gromalova et al.,2015) one of the constitutive factors affecting the value of the surface energy in calculations is a choice of potentials model. In this regard, we studied several sets of parameters of atomistic interatomic potentials optimized previously. As the first test model («Zircon 1») were used sets of interatomic potentials of interaction Zr-O, Si-O and O-O in the form of Buckingham potentials. To improve playback properties of zircon additionally used Morse potential for a couple of Zr-Si, as well as the three-particle angular harmonic

  18. Calculating the renormalisation group equations of a SUSY model with Susyno

    Science.gov (United States)

    Fonseca, Renato M.

    2012-10-01

    Susyno is a Mathematica package dedicated to the computation of the 2-loop renormalisation group equations of a supersymmetric model based on any gauge group (the only exception being multiple U(1) groups) and for any field content. Program summary Program title: Susyno Catalogue identifier: AEMX_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMX_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 30829 No. of bytes in distributed program, including test data, etc.: 650170 Distribution format: tar.gz Programming language: Mathematica 7 or higher. Computer: All systems that Mathematica 7+ is available for (PC, Mac). Operating system: Any platform supporting Mathematica 7+ (Windows, Linux, Mac OS). Classification: 4.2, 5, 11.1. Nature of problem: Calculating the renormalisation group equations of a supersymmetric model involves using long and complicated general formulae [1, 2]. In addition, to apply them it is necessary to know the Lagrangian in its full form. Building the complete Lagrangian of models with small representations of SU(2) and SU(3) might be easy but in the general case of arbitrary representations of an arbitrary gauge group, this task can be hard, lengthy and error prone. Solution method: The Susyno package uses group theoretical functions to calculate the super-potential and the soft-SUSY-breaking Lagrangian of a supersymmetric model, and calculates the two-loop RGEs of the model using the general equations of [1, 2]. Susyno works for models based on any representation(s) of any gauge group (the only exception being multiple U(1) groups). Restrictions: As the program is based on the formalism of [1, 2], it shares its limitations. Running time can also be a significant restriction, in particular for models with many fields. Unusual features

  19. Improved ground hydrology calculations for global climate models (GCMs) - Soil water movement and evapotranspiration

    Science.gov (United States)

    Abramopoulos, F.; Rosenzweig, C.; Choudhury, B.

    1988-01-01

    A physically based ground hydrology model is presented that includes the processes of transpiration, evaporation from intercepted precipitation and dew, evaporation from bare soil, infiltration, soil water flow, and runoff. Data from the Goddard Institute for Space Studies GCM were used as inputs for off-line tests of the model in four 8 x 10 deg regions, including Brazil, Sahel, Sahara, and India. Soil and vegetation input parameters were caculated as area-weighted means over the 8 x 10 deg gridbox; the resulting hydrological quantities were compared to ground hydrology model calculations performed on the 1 x 1 deg cells which comprise the 8 x 10 deg gridbox. Results show that the compositing procedure worked well except in the Sahel, where low soil water levels and a heterogeneous land surface produce high variability in hydrological quantities; for that region, a resolution better than 8 x 10 deg is needed.

  20. Model calculations of edge dislocation defects and vacancies in {alpha}-Iron lattice

    Energy Technology Data Exchange (ETDEWEB)

    Petrov, L; Troev, T; Nankov, N; Popov, E, E-mail: lpetrov@inrne.bas.b [Institute for Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee Blvd., 1784 Sofia (Bulgaria)

    2010-01-01

    Two models of defects in perfect {alpha}-iron lattice were discussed. In the perfect bcc iron lattice 42x42x42 a{sub o} (a{sub o} = 2,87 A) an edge dislocation was created, moving the second half of the bulk on one a{sub o} distance. This action generates a little volume in the middle of the bulk witch increases of the positron lifetime (PLT) calculated using the superimposed-atom method of Puska and Nieminen [1]. The result of 118 ps PLT in simple edge dislocation's model is in a good concurrence with earlier publications and experimental data [2]. Through the dislocation line one, two and three vacancies were localized. These models give the results for PLT of 146, 157 and 167 ps respectively. The computer simulations were performed using Finnis-Sinclair (FS) N-body potential.

  1. Large uncertainty in soil carbon modelling related to carbon input calculation method

    DEFF Research Database (Denmark)

    Keel, Sonja; Leifeld, Jens; Mayer, Jochen

    2017-01-01

    The application of dynamic models to report changes in soil organic carbon (SOC) stocks, for example as part of greenhouse gas inventories, is becoming increasingly important. Most of these models rely on input data from harvest residues or decaying plant parts and also organic fertilizer, together...... referred to as soil carbon inputs (C). The soil C inputs from plants are derived from measured agricultural yields using allometric equations. Here we compared the results of five previously published equations. Our goal was to test whether the choice of method is critical for modelling soil C and if so......, which of these equations is most suitable for Swiss conditions. For this purpose we used the five equations to calculate soil C inputs based on yield data from a Swiss long-term cropping experiment. Estimated annual soil C inputs from various crops were averaged from 28 years and four fertilizer...

  2. Multiscale methods for gore curvature calculations from FSI modeling of spacecraft parachutes

    Science.gov (United States)

    Takizawa, Kenji; Tezduyar, Tayfun E.; Kolesar, Ryan; Boswell, Cody; Kanai, Taro; Montel, Kenneth

    2014-12-01

    There are now some sophisticated and powerful methods for computer modeling of parachutes. These methods are capable of addressing some of the most formidable computational challenges encountered in parachute modeling, including fluid-structure interaction (FSI) between the parachute and air flow, design complexities such as those seen in spacecraft parachutes, and operational complexities such as use in clusters and disreefing. One should be able to extract from a reliable full-scale parachute modeling any data or analysis needed. In some cases, however, the parachute engineers may want to perform quickly an extended or repetitive analysis with methods based on simplified models. Some of the data needed by a simplified model can very effectively be extracted from a full-scale computer modeling that serves as a pilot. A good example of such data is the circumferential curvature of a parachute gore, where a gore is the slice of the parachute canopy between two radial reinforcement cables running from the parachute vent to the skirt. We present the multiscale methods we devised for gore curvature calculation from FSI modeling of spacecraft parachutes. The methods include those based on the multiscale sequentially-coupled FSI technique and using NURBS meshes. We show how the methods work for the fully-open and two reefed stages of the Orion spacecraft main and drogue parachutes.

  3. Activity Calculation by Application of Sub-Regular Solution Model in Binary Oxide Systems

    Institute of Scientific and Technical Information of China (English)

    HOU Yan-qing; XIE Gang; TAO Dong-ping; LI Rong-xing; YU Xiao-hua

    2012-01-01

    To confirm sub-regular solution model valid for predicting the activity of component in binary oxide systems, seven systems in the whole concentration and twelve systems presenting saturation concentration have been studied. The total average relative errors of component 1 and 2 are 3.2 % and 4.1% respectively by application of the sub-regular solution model into the systems within the whole concentration. However, the total average relative errors are 16 % and 1088 % in the systems presenting saturation concentration. The results show that sub-regular solu- tion model is not good for predicting the systems presenting saturation concentration, especially for the systems con- taining acidic or neutral oxide. The reason may be that the influence of the two types of oxide on the configuration is greater in binary oxide systems. These oxides can be present in the form of complex anion partly, Si-O, Al-O, Ti-O and so on, for example (SiO4)4-. That is contrary to sub-regular solution model which is supposed that the oxide systems consist of cation and O2-. But compared with regular solution model and quasi-regular solution model, sub- regular solution model is closer to the characteristics of actual solution and the calculated results are superior.

  4. A compressible near-wall turbulence model for boundary layer calculations

    Science.gov (United States)

    So, R. M. C.; Zhang, H. S.; Lai, Y. G.

    1992-01-01

    A compressible near-wall two-equation model is derived by relaxing the assumption of dynamical field similarity between compressible and incompressible flows. This requires justifications for extending the incompressible models to compressible flows and the formulation of the turbulent kinetic energy equation in a form similar to its incompressible counterpart. As a result, the compressible dissipation function has to be split into a solenoidal part, which is not sensitive to changes of compressibility indicators, and a dilational part, which is directly affected by these changes. This approach isolates terms with explicit dependence on compressibility so that they can be modeled accordingly. An equation that governs the transport of the solenoidal dissipation rate with additional terms that are explicitly dependent on the compressibility effects is derived similarly. A model with an explicit dependence on the turbulent Mach number is proposed for the dilational dissipation rate. Thus formulated, all near-wall incompressible flow models could be expressed in terms of the solenoidal dissipation rate and straight-forwardly extended to compressible flows. Therefore, the incompressible equations are recovered correctly in the limit of constant density. The two-equation model and the assumption of constant turbulent Prandtl number are used to calculate compressible boundary layers on a flat plate with different wall thermal boundary conditions and free-stream Mach numbers. The calculated results, including the near-wall distributions of turbulence statistics and their limiting behavior, are in good agreement with measurements. In particular, the near-wall asymptotic properties are found to be consistent with incompressible behavior; thus suggesting that turbulent flows in the viscous sublayer are not much affected by compressibility effects.

  5. Development of a Monte Carlo multiple source model for inclusion in a dose calculation auditing tool.

    Science.gov (United States)

    Faught, Austin M; Davidson, Scott E; Fontenot, Jonas; Kry, Stephen F; Etzel, Carol; Ibbott, Geoffrey S; Followill, David S

    2017-09-01

    The Imaging and Radiation Oncology Core Houston (IROC-H) (formerly the Radiological Physics Center) has reported varying levels of agreement in their anthropomorphic phantom audits. There is reason to believe one source of error in this observed disagreement is the accuracy of the dose calculation algorithms and heterogeneity corrections used. To audit this component of the radiotherapy treatment process, an independent dose calculation tool is needed. Monte Carlo multiple source models for Elekta 6 MV and 10 MV therapeutic x-ray beams were commissioned based on measurement of central axis depth dose data for a 10 × 10 cm(2) field size and dose profiles for a 40 × 40 cm(2) field size. The models were validated against open field measurements consisting of depth dose data and dose profiles for field sizes ranging from 3 × 3 cm(2) to 30 × 30 cm(2) . The models were then benchmarked against measurements in IROC-H's anthropomorphic head and neck and lung phantoms. Validation results showed 97.9% and 96.8% of depth dose data passed a ±2% Van Dyk criterion for 6 MV and 10 MV models respectively. Dose profile comparisons showed an average agreement using a ±2%/2 mm criterion of 98.0% and 99.0% for 6 MV and 10 MV models respectively. Phantom plan comparisons were evaluated using ±3%/2 mm gamma criterion, and averaged passing rates between Monte Carlo and measurements were 87.4% and 89.9% for 6 MV and 10 MV models respectively. Accurate multiple source models for Elekta 6 MV and 10 MV x-ray beams have been developed for inclusion in an independent dose calculation tool for use in clinical trial audits. © 2017 American Association of Physicists in Medicine.

  6. PFLOW: A 3-D Numerical Modeling Tool for Calculating Fluid-Pressure Diffusion from Coulomb Strain

    Science.gov (United States)

    Wolf, L. W.; Lee, M.; Meir, A.; Dyer, G.; Ma, K.; Chan, C.

    2009-12-01

    A new 3D time-dependent pore-pressure diffusion model PFLOW is developed to investigate the response of pore fluids to the crustal deformation generated by strong earthquakes in heterogeneous geologic media. Given crustal strain generated by changes in Coulomb stress, this MATLAB-based code uses Skempton's coefficient to calculate resulting changes fluid pressure. Pore-pressure diffusion can be tracked over time in a user-defined model space with user-prescribed Neumann or Dirchilet boundary conditions and with spatially variable values of permeability. PFLOW employs linear or quadratic finite elements for spatial discretization and first order or second order, explicit or implicit finite difference discretization in time. PFLOW is easily interfaced with output from deformation modeling programs such as Coulomb (Toda et al., 2007) or 3D-DEF (Gomberg and Ellis, 1994). The code is useful for investigating to first-order the evolution of pore pressure changes induced by changes in Coulomb stress and their possible relation to water-level changes in wells or changes in stream discharge. It can also be used for student research and classroom instruction. As an example application, we calculate the coseismic pore pressure changes and diffusion induced by volumetric strain associated with the 1999 Chi-Chi earthquake (Mw = 7.6) in Taiwan. The Chi-Chi earthquake provides an unique opportunity to investigate the spatial and time-dependent poroelastic response of near-field rocks and sediments because there exist extensive observational data of water-level changes and crustal deformation. The integrated model allows us to explore whether changes in Coulomb stress can adequately explain hydrologic anomalies observed in areas such as Taiwan’s western foothills and the Choshui River alluvial plain. To calculate coseismic strain, we use the carefully calibrated finite fault-rupture model of Ma et al. (2005) and the deformation modeling code Coulomb 3.1 (Toda et al., 2007

  7. A Geometric Computational Model for Calculation of Longwall Face Effect on Gate Roadways

    Science.gov (United States)

    Mohammadi, Hamid; Ebrahimi Farsangi, Mohammad Ali; Jalalifar, Hossein; Ahmadi, Ali Reza

    2016-01-01

    In this paper a geometric computational model (GCM) has been developed for calculating the effect of longwall face on the extension of excavation-damaged zone (EDZ) above the gate roadways (main and tail gates), considering the advance longwall mining method. In this model, the stability of gate roadways are investigated based on loading effects due to EDZ and caving zone (CZ) above the longwall face, which can extend the EDZ size. The structure of GCM depends on four important factors: (1) geomechanical properties of hanging wall, (2) dip and thickness of coal seam, (3) CZ characteristics, and (4) pillar width. The investigations demonstrated that the extension of EDZ is a function of pillar width. Considering the effect of pillar width, new mathematical relationships were presented to calculate the face influence coefficient and characteristics of extended EDZ. Furthermore, taking GCM into account, a computational algorithm for stability analysis of gate roadways was suggested. Validation was carried out through instrumentation and monitoring results of a longwall face at Parvade-2 coal mine in Tabas, Iran, demonstrating good agreement between the new model and measured results. Finally, a sensitivity analysis was carried out on the effect of pillar width, bearing capacity of support system and coal seam dip.

  8. The superstructure of chromatin and its condensation mechanism. VI. Electric dichroism and model calculations.

    Science.gov (United States)

    Koch, M H; Sayers, Z; Michon, A M; Sicre, P; Marquet, R; Houssier, C

    1989-01-01

    Electric dichroism and X-ray scattering measurements on solutions of uncondensed and condensed chicken erythrocyte chromatin were interpreted on the basis of model calculations. Information about the state of uncondensed fibers in the conditions of electric dichroism measurements was obtained from scattering patterns recorded as a function of pH, in the presence of spermine and at very low monovalent cation concentrations. Electric dichroism measurements on a complex of uncondensed chromatin with methylene blue were made to determine the contribution of the linker and of the nucleosomes to the total dichroism. A new approach to calculate the dichroism from realistic structural models, which also yields other structural parameters (radius of gyration, radius of gyration of the cross-section, mass per unit length) was used. Only a restricted range of structures is simultaneously compatible with all experimental results. Further, it is shown that previous interpretations of dichroism measurements on chromatin were in contradiction with X-ray scattering data and failed to take into account the distribution of orientation of the nucleosomes in the fibers. When this is done, it is found that the linker DNA in chicken erythrocyte and sea urchin chromatin must run nearly perpendicularly to the fibre axis. Taken together with the dependence of the fibre diameter on the linker length, these results provide the strongest evidence hitherto available for a model in which the linker crosses the central part of the fibre.

  9. Calculating the Probability of Returning a Loan with Binary Probability Models

    Directory of Open Access Journals (Sweden)

    Julian Vasilev

    2014-12-01

    Full Text Available The purpose of this article is to give a new approach in calculating the probability of returning a loan. A lot of factors affect the value of the probability. In this article by using statistical and econometric models some influencing factors are proved. The main approach is concerned with applying probit and logit models in loan management institutions. A new aspect of the credit risk analysis is given. Calculating the probability of returning a loan is a difficult task. We assume that specific data fields concerning the contract (month of signing, year of signing, given sum and data fields concerning the borrower of the loan (month of birth, year of birth (age, gender, region, where he/she lives may be independent variables in a binary logistics model with a dependent variable “the probability of returning a loan”. It is proved that the month of signing a contract, the year of signing a contract, the gender and the age of the loan owner do not affect the probability of returning a loan. It is proved that the probability of returning a loan depends on the sum of contract, the remoteness of the loan owner and the month of birth. The probability of returning a loan increases with the increase of the given sum, decreases with the proximity of the customer, increases for people born in the beginning of the year and decreases for people born at the end of the year.

  10. Calculation and Analysis of Magnetic Gradient Tensor Components of Global Magnetic Models

    Science.gov (United States)

    Schiffler, M.; Queitsch, M.; Schneider, M.; Goepel, A.; Stolz, R.; Krech, W.; Meyer, H. G.; Kukowski, N.

    2014-12-01

    Global Earth's magnetic field models like the International Geomagnetic Reference Field (IGRF), the World Magnetic Model (WMM) or the High Definition Geomagnetic Model (HDGM) are harmonic analysis regressions to available magnetic observations stored as spherical harmonic coefficients. Input data combine recordings from magnetic observatories, airborne magnetic surveys and satellite data. The advance of recent magnetic satellite missions like SWARM and its predecessors like CHAMP offer high resolution measurements while providing a full global coverage. This deserves expansion of the theoretical framework of harmonic synthesis to magnetic gradient tensor components. Measurement setups for Full Tensor Magnetic Gradiometry equipped with high sensitive gradiometers like the JeSSY STAR system can directly measure the gradient tensor components, which requires precise knowledge about the background regional gradients which can be calculated with this extension. In this study we develop the theoretical framework for calculation of the magnetic gradient tensor components from the harmonic series expansion and apply our approach to the IGRF and HDGM. The gradient tensor component maps for entire Earth's surface produced for the IGRF show low gradients reflecting the variation from the dipolar character, whereas maps for the HDGM (up to degree N=729) reveal new information about crustal structure, especially across the oceans, and deeply situated ore bodies. From the gradient tensor components, the rotational invariants, the Eigenvalues, and the normalized source strength (NSS) are calculated. The NSS focuses on shallower and stronger anomalies. Euler deconvolution using either the tensor components or the NSS applied to the HDGM reveals an estimate of the average source depth for the entire magnetic crust as well as individual plutons and ore bodies. The NSS reveals the boundaries between the anomalies of major continental provinces like southern Africa or the Eastern

  11. Thermodynamic database development-modeling and phase diagram calculations in oxide systems

    Institute of Scientific and Technical Information of China (English)

    Arthur D. Pelton

    2006-01-01

    The databases of the FactSage thermodynamic computer system have been under development for 30 years. These databases contain critically evaluated and optimized data for thousands of compounds and hundreds of multicomponent solutions of solid and liquid metals, oxides, salts, sulfides, etc. The databases are automatically accessed by user-friendly software that calculates complex multiphase equilibria in large multicomponent systems for a wide variety of possible input/output constraints. The databases for solutions have been developed by critical evaluation/optimization of all available phase equilibrium and thermodynamic data. The databases contain parameters of models specifically developed for different types of solutions involving sublattices, ordering, etc. Through the optimization process, model parameters are found which reproduce all thermodynamic and phase equilibrium data within experimental error limits and permit extrapolation into regions of temperature and composition where data are unavailable. The present article focuses on the databases for solid and liquid oxide phases involving 25 elements. A short review of the available databases is presented along with the models used for the molten slag and the solid solutions such as spinel, pyroxene, olivine, monoxide, corundum, etc. The critical evaluation/optimization procedure is outlined using examples from the A12O3-SiO2-CaO-FeO-Fe2O3 system. Sample calculations are presented in which the oxide databases are used in conjunction with the FactSage databases for metallic and other phases. In particular, the use of the FactSage module for the calculation of multicomponent phase diagrams is illustrated.

  12. Sludge Washing And Demonstration Of The DWPF Flowsheet In The SRNL Shielded Cells For Sludge Batch 8 Qualification

    Energy Technology Data Exchange (ETDEWEB)

    Pareizs, J. M.; Crawford, C. L.

    2013-04-26

    The current Waste Solidification Engineering (WSE) practice is to prepare sludge batches in Tank 51 by transferring sludge from other tanks to Tank 51. Tank 51 sludge is washed and transferred to Tank 40, the current Defense Waste Processing Facility (DWPF) feed tank. Prior to transfer of Tank 51 to Tank 40, the Savannah River National Laboratory (SRNL) typically simulates the Tank Farm and DWPF processes using a Tank 51 sample (referred to as the qualification sample). WSE requested the SRNL to perform characterization on a Sludge Batch 8 (SB8) sample and demonstrate the DWPF flowsheet in the SRNL shielded cells for SB8 as the final qualification process required prior to SB8 transfer from Tank 51 to Tank 40. A 3-L sample from Tank 51 (the SB8 qualification sample; Tank Farm sample HTF-51-12-80) was received by SRNL on September 20, 2012. The as-received sample was characterized prior to being washed. The washed material was further characterized and used as the material for the DWPF process simulation including a Sludge Receipt and Adjustment Tank (SRAT) cycle, a Slurry Mix Evaporator (SME) cycle, and glass fabrication and chemical durability measurements.

  13. Model for calculation of microstructural development in rapidly directionally solidified immiscible alloys

    Institute of Scientific and Technical Information of China (English)

    赵九洲

    2002-01-01

    A model has been developed for the calculation of the microstructural evolution in a rapidly directionally solidified immiscible alloy. Numerical solutions have been performed for Al-Pb immiscible alloys. The results demonstrate that at a higher solidification velocity a constitutional supercooling region appears in front of the solid/liquid interface and the liquid-liquid decomposition takes place in this region. A higher solidification velocity leads to a higher nucleation rate and, therefore, a higher number density of the minority phase droplets. As a result, the average radius of droplets in the melt at the solid/liquid interface decreases with the solidification velocity.

  14. Calculation and visualisation of future glacier extent in the Swiss Alps by means of hypsographic modelling

    Science.gov (United States)

    Paul, F.; Maisch, M.; Rothenbühler, C.; Hoelzle, M.; Haeberli, W.

    2007-02-01

    The observed rapid glacier wastage in the European Alps during the past 20 years already has strong impacts on the natural environment (rock fall, lake formation) as well as on human activities (tourism, hydro-power production, etc.) and poses several new challenges also for glacier monitoring. With a further increase of global mean temperature in the future, it is likely that Alpine glaciers and the high-mountain environment as an entire system will further develop into a state of imbalance. Hence, the assessment of future glacier geometries is a valuable prerequisite for various impact studies. In order to calculate and visualize in a consistent manner future glacier extent for a large number of individual glaciers (> 100) according to a given climate change scenario, we have developed an automated and simple but robust approach that is based on an empirical relationship between glacier size and the steady-state accumulation area ratio (AAR 0) in the Alps. The model requires digital glacier outlines and a digital elevation model (DEM) only and calculates new glacier geometries from a given shift of the steady-state equilibrium line altitude (ELA 0) by means of hypsographic modelling. We have calculated changes in number, area and volume for 3062 individual glacier units in Switzerland and applied six step changes in ELA 0 (from + 100 to + 600 m) combined with four different values of the AAR 0 (0.5, 0.6, 0.67, 0.75). For an AAR 0 of 0.6 and an ELA 0 rise of 200 m (400 m) we calculate a total area loss of - 54% (- 80%) and a corresponding volume loss of - 50% (- 78%) compared to the 1973 glacier extent. In combination with a geocoded satellite image, the future glacier outlines are also used for automated rendering of perspective visualisations. This is a very attractive tool for communicating research results to the general public. Our study is illustrated for a test site in the Upper Engadine (Switzerland), where landscape changes above timberline play an

  15. A 3-D Numerical Model for the Calculation of Water Wave Transformation in Large Area

    Institute of Scientific and Technical Information of China (English)

    孙大鹏; 李玉成; 葛岚

    2001-01-01

    Based on the integral equation transformed from three dimensional Laplace equation and by the adoption of the division manner of sub-region boundary element method, the numerical computations of the velocity potential of each sub-region are given considering the continuity conditions of potential and normal derivatives at the interface of sub-regions. Therefore, computation of wave deformation in offshore flow field is realized. The present numerical model provides a good solution for the application of boundary element method to the calculation of wave deformation in large areas.

  16. Calculations of Backscattering Mueller Matrices for Turbid Media with a Sphere Queue Model

    Institute of Scientific and Technical Information of China (English)

    WANG Qing-Hua; LI Zhen-Hua; LAI Jian-Cheng; ZHANG Ying-Ying; HE An-Zhi

    2006-01-01

    A sphere queue model is introduced to calculate Mueller matrices of turbid media. Combined with the single scattering approximation, the backscattering Mueller matrices of turbid media can be computed rapidly by Mie theory. The numerical results agree with the azimuthal dependences of backscattering Mueller matrices' patterns from turbid media, which indicates that the major contribution to the Mueller matrices' patterns comes from the single scattering of the sphere queue, and the multiple scattering considered as a high-order correction does not change the patterns. The numerical analysis reveals that the contrast of Mueller matrices' patterns will decrease with increase of the concentration of media and the distance from the incident point.

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

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Quan, E-mail: quanchen@eee.hku.hk [Department of Electrical and Electronic Engineering, The University of Hong Kong (Hong Kong); Li, Jun [Department of Chemistry, The University of Hong Kong (Hong Kong); Yam, Chiyung [Beijing Computational Science Research Center (China); Zhang, Yu [Department of Chemistry, The University of Hong Kong (Hong Kong); Wong, Ngai [Department of Electrical and Electronic Engineering, The University of Hong Kong (Hong Kong); Chen, Guanhua [Department of Chemistry, The University of Hong Kong (Hong Kong)

    2015-04-01

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

  18. Explicit calculation of indirect global warming potentials for halons using atmospheric models

    Directory of Open Access Journals (Sweden)

    D. J. Wuebbles

    2009-11-01

    Full Text Available The concept of Global Warming Potentials (GWPs has been extensively used in policy consideration as a relative index for comparing the climate impact of an emitted greenhouse gas (GHG, relative to carbon dioxide with equal mass emissions. Ozone depletion due to emission of chlorinated or brominated halocarbons leads to cooling of the climate system in the opposite direction to the direct warming contribution by halocarbons as GHGs. This cooling is a key indirect effect of the halocarbons on climatic radiative forcing, which is accounted for by indirect GWPs. With respect to climate, it is critical to understand net influences considering direct warming and indirect cooling effects especially for Halons due to the greater ozone-depleting efficiency of bromine over chlorine. Until now, the indirect GWPs have been calculated using a parameterized approach based on the concept of Equivalent Effective Stratospheric Chlorine (EESC and the observed ozone depletion over the last few decades. As a step towards obtaining indirect GWPs through a more robust approach, we use atmospheric models to explicitly calculate the indirect GWPs of Halon-1211 and Halon-1301 for a 100-year time horizon. State-of-the-art global chemistry-transport models (CTMs were used as the computational tools to derive more realistic ozone depletion changes caused by an added pulse emission of the two major Halons at the surface. The radiative forcings on climate from the ozone changes have been calculated for indirect GWPs using an atmospheric radiative transfer model (RTM. The simulated temporal variations of global average total column Halons after a pulse perturbation follow an exponential decay with an e-folding time which is consistent with the expected chemical lifetimes of the Halons. Our calculated indirect GWPs for the two Halons are much smaller than those from past studies but are within a single standard deviation of WMO (2007 values and the direct GWP values derived

  19. Mesoscale modelling in China: Risø DTU numerical wind atlas calculation for NE China (Dongbei)

    DEFF Research Database (Denmark)

    Badger, Jake; Larsén, Xiaoli Guo; Hahmann, Andrea N.

    This document reports on the methods and findings of project “A01 Mesoscale Modelling”, part of the CMA component of the Wind Energy Development (WED) programme, focusing mainly on the methods and work undertaken by Risø DTU. The KAMM/WAsP methodology for numerical wind atlas calculation...... slopes of mountains and large-scale valley features. A comprehensive verification was carried in which the generalized wind climates derived from mesoscale modelling and measurements for nine meteorological stations were compared. A mean absolute error of 8 % for 50 m wind speeds was determined...

  20. Nuclear monopole charge form factor calculation for relativistic models including center-of-mass corrections

    Energy Technology Data Exchange (ETDEWEB)

    Avancini, S.S.; Marinelli, J.R. [Universidade Federal de Santa Catarina Florianopolis, Depto de Fisica - CFM, Florianopolis (Brazil); Carlson, B.V. [Instituto Tecnologico de Aeronautica, Sao Jose dos Campos (Brazil)

    2013-06-15

    Relativistic models for finite nuclei contain spurious center-of-mass motion in most applications for the nuclear many-body problem, where the nuclear wave function is taken as a single Slater determinant within a space-fixed frame description. We use the Peierls-Yoccoz projection method, previously developed for relativistic approaches together with a reparametrization of the coupling constants that fits binding energies and charge radius and apply our results to calculate elastic electron scattering monopole charge form factors for light nuclei. (orig.)

  1. Model Calculation of n + 6Li Reactions Below 20 MeV

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jing-Shang; HAN Yin-Lu

    2001-01-01

    Based on the unified Hauser-Feshbach and exciton model for light nuclei, the calculations of reaction cross sections and the double-differential cross sections for n + 6Li are performed. Since all of the first-particle emissions are from the compound nucleus to the discrete levels, the angular momentum coupling effect in pre-equilibrium mechanism must be taken into account. The fitting of the measured data indicates that the three-body break-up process needs to be involved, and the pre-equilibrium reaction mechanism dominates the reaction processes. In light nucleus reactions the recoil effect must be taken into account.``

  2. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Skulason, Egill; Tripkovic, Vladimir; Björketun, Mårten

    2010-01-01

    Density functional theory calculations have been performed for the three elementary steps―Tafel, Heyrovsky, and Volmer―involved in the hydrogen oxidation reaction (HOR) and its reverse, the hydrogen evolution reaction (HER). For the Pt(111) surface a detailed model consisting of a negatively...... charged Pt(111) slab and solvated protons in up to three water bilayers is considered and reaction energies and activation barriers are determined by using a newly developed computational scheme where the potential can be kept constant during a charge transfer reaction. We determine the rate limiting...

  3. QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations.

    Science.gov (United States)

    Zhang, Jianying; Chen, Gangling; Gong, Xuedong

    2017-06-01

    The quantitative structure-property relationship (QSPR) methodology was applied to describe and seek the relationship between the structures and energetic properties (and sensitivity) for some common energy compounds. An extended series of structural and energetic descriptors was obtained with density functional theory (DFT) B3LYP and semi-empirical PM3 approaches. Results indicate that QSPR model constructed using quantum descriptors can be applied to verify the confidence of calculation results compared with experimental data. It can be extended to predict the properties of similar compounds.

  4. An Approximate Framework for Quantum Transport Calculation with Model Order Reduction

    CERN Document Server

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

    2014-01-01

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

  5. Modelling of turbulent impurity transport in fusion edge plasmas using measured and calculated ionization cross sections

    CERN Document Server

    Kendl, Alexander

    2014-01-01

    Turbulent transport of trace impurities impurities in the edge and scrape-off-layer of tokamak fusion plasmas is modelled by three dimensional electromagnetic gyrofluid computations including evolution of plasma profile gradients. The source function of impurity ions is dynamically computed from pre-determined measured and calculated electron impact ionization cross section data. The simulations describe the generation and further passive turbulent E-cross-B advection of the impurities by intermittent fluctuations and coherent filamentary structures (blobs) across the scrape-off-layer.

  6. Inhalation pressure distributions for medical gas mixtures calculated in an infant airway morphology model.

    Science.gov (United States)

    Gouinaud, Laure; Katz, Ira; Martin, Andrew; Hazebroucq, Jean; Texereau, Joëlle; Caillibotte, Georges

    2015-01-01

    A numerical pressure loss model previously used for adult human airways has been modified to simulate the inhalation pressure distribution in a healthy 9-month-old infant lung morphology model. Pressure distributions are calculated for air as well as helium and xenon mixtures with oxygen to investigate the effects of gas density and viscosity variations for this age group. The results indicate that there are significant pressure losses in infant extrathoracic airways due to inertial effects leading to much higher pressures to drive nominal flows in the infant airway model than for an adult airway model. For example, the pressure drop through the nasopharynx model of the infant is much greater than that for the nasopharynx model of the adult; that is, for the adult-versus-child the pressure differences are 0.08 cm H2O versus 0.4 cm H2O, 0.16 cm H2O versus 1.9 cm H2O and 0.4 cm H2O versus 7.7 cm H2O, breathing helium-oxygen (78/22%), nitrogen-oxygen (78/22%) and xenon-oxygen (60/40%), respectively. Within the healthy lung, viscous losses are of the same order for the three gas mixtures, so the differences in pressure distribution are relatively small.

  7. Comparison of Value at Risk Calculation Models in Terms of Banks’ Capital Adequacy Ratio

    Directory of Open Access Journals (Sweden)

    Ahmet Bostancı

    2014-07-01

    Full Text Available Banks using advanced VaR models are expected to hold in a lower amount subject to market risk (ASMR than banks using simple VaR models because of measuring their risk relatively more accurately. The purpose of this study is to test the hypothesis that advanced VaR models which measures risks better are resulting a lower ASMR. In this study historical volatility, historical simulation, EWMA, GARCH (1,1, GARCH (1,1-Bootstrap and GARCH (1,1-GED models were used for VaR calculations. By backtesting the VaR measures the model security factor h has been identified and so the ASMR has been simulated. After the results have been discussed for the real data sets the same process was repeated with randomly generated six different data sets to test the consistence of the results. According to the findings, the hypothesis that advanced VaR models like GARCH (1,1-Bootstrap and GARCH (1,1-GED provides a lower ASMR was rejected.

  8. Effectively-truncated large-scale shell-model calculations and nuclei around 100Sn

    Science.gov (United States)

    Gargano, A.; Coraggio, L.; Itaco, N.

    2017-09-01

    This paper presents a short overview of a procedure we have recently introduced, dubbed the double-step truncation method, which is aimed to reduce the computational complexity of large-scale shell-model calculations. Within this procedure, one starts with a realistic shell-model Hamiltonian defined in a large model space, and then, by analyzing the effective single particle energies of this Hamiltonian as a function of the number of valence protons and/or neutrons, reduced model spaces are identified containing only the single-particle orbitals relevant to the description of the spectroscopic properties of a certain class of nuclei. As a final step, new effective shell-model Hamiltonians defined within the reduced model spaces are derived by way of a unitary transformation of the original large-scale Hamiltonian. A detailed account of this transformation is given and the merit of the double-step truncation method is illustrated by discussing few selected results for 96Mo, described as four protons and four neutrons outside 88Sr. Some new preliminary results for light odd-tin isotopes from A = 101 to 107 are also reported.

  9. GPU-based ultra fast dose calculation using a finite pencil beam model

    CERN Document Server

    Gu, Xuejun; Men, Chunhua; Pan, Hubert; Majumdar, Amitava; Jiang, Steve B

    2009-01-01

    Online adaptive radiation therapy (ART) is an attractive concept that promises the ability to deliver an optimal treatment in response to the inter-fraction variability in patient anatomy. However, it has yet to be realized due to technical limitations. Fast dose deposit coefficient calculation is a critical component of the online planning process that is required for plan optimization of intensity modulated radiation therapy (IMRT). Computer graphics processing units (GPUs) are well-suited to provide the requisite fast performance for the data-parallel nature of dose calculation. In this work, we develop a dose calculation engine based on a finite-size pencil beam (FSPB) algorithm and a GPU parallel computing framework. The developed framework can accommodate any FSPB model. We test our implementation on a case of a water phantom and a case of a prostate cancer patient with varying beamlet and voxel sizes. All testing scenarios achieved speedup ranging from 200~400 times when using a NVIDIA Tesla C1060 card...

  10. Large uncertainty in soil carbon modelling related to carbon input calculation method

    Science.gov (United States)

    Keel, Sonja G.; Leifeld, Jens; Taghizadeh-Toosi, Arezoo; Oleson, Jørgen E.

    2016-04-01

    A model-based inventory for carbon (C) sinks and sources in agricultural soils is being established for Switzerland. As part of this project, five frequently used allometric equations that estimate soil C inputs based on measured yields are compared. To evaluate the different methods, we calculate soil C inputs for a long-term field trial in Switzerland. This DOK experiment (bio-Dynamic, bio-Organic, and conventional (German: Konventionell)) compares five different management systems, that are applied to identical crop rotations. Average calculated soil C inputs vary largely between allometric equations and range from 1.6 t C ha-1 yr-1 to 2.6 t C ha-1 yr-1. Among the most important crops in Switzerland, the uncertainty is largest for barley (difference between highest and lowest estimate: 3.0 t C ha-1 yr-1). For the unfertilized control treatment, the estimated soil C inputs vary less between allometric equations than for the treatment that received mineral fertilizer and farmyard manure. Most likely, this is due to the higher yields in the latter treatment, i.e. the difference between methods might be amplified because yields differ more. To evaluate the influence of these allometric equations on soil C dynamics we simulate the DOK trial for the years 1977-2004 using the model C-TOOL (Taghizadeh-Toosi et al. 2014) and the five different soil C input calculation methods. Across all treatments, C-TOOL simulates a decrease in soil C in line with the experimental data. This decline, however, varies between allometric equations (-2.4 t C ha-1 to -6.3 t C ha-1 for the years 1977-2004) and has the same order of magnitude as the difference between treatments. In summary, the method to estimate soil C inputs is identified as a significant source of uncertainty in soil C modelling. Choosing an appropriate allometric equation to derive the input data is thus a critical step when setting up a model-based national soil C inventory. References Taghizadeh-Toosi A et al. (2014) C

  11. Fast and Accurate Radiative Transfer Calculations Using Principal Component Analysis for (Exo-)Planetary Retrieval Models

    Science.gov (United States)

    Kopparla, P.; Natraj, V.; Shia, R. L.; Spurr, R. J. D.; Crisp, D.; Yung, Y. L.

    2015-12-01

    Radiative transfer (RT) computations form the engine of atmospheric retrieval codes. However, full treatment of RT processes is computationally expensive, prompting usage of two-stream approximations in current exoplanetary atmospheric retrieval codes [Line et al., 2013]. Natraj et al. [2005, 2010] and Spurr and Natraj [2013] demonstrated the ability of a technique using principal component analysis (PCA) to speed up RT computations. In the PCA method for RT performance enhancement, empirical orthogonal functions are developed for binned sets of inherent optical properties that possess some redundancy; costly multiple-scattering RT calculations are only done for those few optical states corresponding to the most important principal components, and correction factors are applied to approximate radiation fields. Kopparla et al. [2015, in preparation] extended the PCA method to a broadband spectral region from the ultraviolet to the shortwave infrared (0.3-3 micron), accounting for major gas absorptions in this region. Here, we apply the PCA method to a some typical (exo-)planetary retrieval problems. Comparisons between the new model, called Universal Principal Component Analysis Radiative Transfer (UPCART) model, two-stream models and line-by-line RT models are performed, for spectral radiances, spectral fluxes and broadband fluxes. Each of these are calculated at the top of the atmosphere for several scenarios with varying aerosol types, extinction and scattering optical depth profiles, and stellar and viewing geometries. We demonstrate that very accurate radiance and flux estimates can be obtained, with better than 1% accuracy in all spectral regions and better than 0.1% in most cases, as compared to a numerically exact line-by-line RT model. The accuracy is enhanced when the results are convolved to typical instrument resolutions. The operational speed and accuracy of UPCART can be further improved by optimizing binning schemes and parallelizing the codes, work

  12. A discrete solvent reaction field model for calculating molecular linear response properties in solution

    Science.gov (United States)

    Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.

    2003-08-01

    A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discrete solvent molecules. The classical solvent molecules are represented using distributed atomic charges and polarizabilities. All the atomic parameters have been chosen so as to describe molecular gas phase properties of the solvent molecule, i.e., the atomic charges reproduce the molecular dipole moment and the atomic polarizabilities reproduce the molecular polarizability tensor using a modified dipole interaction model. The QM/MM interactions are introduced into the Kohn-Sham equations and all interactions are solved self-consistently, thereby allowing for the solute to be polarized by the solvent. Furthermore, the inclusion of polarizabilities in the MM part allows for the solvent molecules to be polarized by the solute and by interactions with other solvent molecules. Initial applications of the model to calculate the vertical electronic excitation energies and frequency-dependent molecular polarizability of a water molecule in a cluster of 127 classical water molecules are presented. The effect of using different exchange correlation (xc)-potentials is investigated and the results are compared with results from wave function methods combined with a similar solvent model both at the correlated and uncorrelated level of theory. It is shown that accurate results in agreement with correlated wave function results can be obtained using xc-potentials with the correct asymptotic behavior.

  13. Constructing reservoir-scale 3D geomechanical FE-models. A refined workflow for model generation and calculation

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, K.; Henk, A. [Technische Univ. Darmstadt (Germany). Inst. fuer Angewandte Geowissenschaften

    2013-08-01

    The tectonic stress field strongly affects the optimal exploitation of conventional and unconventional hydrocarbon reservoirs. Amongst others, wellbore stability, orientation of hydraulically induced fractures and - particularly in fractured reservoirs - permeability anisotropies depend on the magnitudes and orientations of the recent stresses. Geomechanical reservoir models can provide unique insights into the tectonic stress field revealing the local perturbations resulting from faults and lithological changes. In order to provide robust predictions, such numerical models are based on the finite element (FE) method and account for the complexities of real reservoirs with respect to subsurface geometry, inhomogeneous material distribution and nonlinear rock mechanical behavior. We present a refined workflow for geomechanical reservoir modeling which allows for an easier set-up of the model geometry, high resolution submodels and faster calculation times due to element savings in the load frame. Transferring the reservoir geometry from the geological subsurface model, e.g., a Petrel {sup registered} project, to the FE model represents a special challenge as the faults are discontinuities in the numerical model and no direct interface exists between the two software packages used. Point clouds displaying faults and lithostratigraphic horizons can be used for geometry transfer but this labor-intensive approach is not feasible for complex field-scale models with numerous faults. Instead, so-called Coon's patches based on horizon lines, i.e. the intersection lines between horizons and faults, are well suited to re-generate the various surfaces in the FE software while maintaining their topology. High-resolution submodels of individual fault blocks can be incorporated into the field-scale model. This allows to consider both a locally refined mechanical stratigraphy and the impact of the large-scale fault pattern. A pressure load on top of the model represents the

  14. Hyperon Single-Particle Potentials Calculated from SU6 Quark-Model Baryon-Baryon Interactions

    CERN Document Server

    Kohno, M; Fujita, T; Nakamoto, C; Suzuki, Y

    2000-01-01

    Using the SU6 quark-model baryon-baryon interaction recently developed by the Kyoto-Niigata group, we calculate NN, Lambda N and Sigma N G-matrices in ordinary nuclear matter. This is the first attempt to discuss the Lambda and Sigma single-particle potentials in nuclear medium, based on the realistic quark-model potential. The Lambda potential has the depth of more than 40 MeV, which is more attractive than the value expected from the experimental data of Lambda-hypernuclei. The Sigma potential turns out to be repulsive, the origin of which is traced back to the strong Pauli repulsion in the Sigma N (I=3/2) ^3S_1 state.

  15. Calculation of Evaluation Variables for High Gradient Magnetic Separation with an Idealized Capture Model

    CERN Document Server

    Xu, Fengyu

    2016-01-01

    This paper regards feed mine as a mixture of intergrowths and pure non-magnetic mineral particles, presents a method to calculate the evaluation variables such as grade and recovery in high gradient magnetic separation (HGMS). A idealized capture model is constructed in which the interaction between particles is not taken into account and only for the initial aggregation condition that the separator has the highest capture efficiency. In the model we adopt the functions that use nominal particle radius and magnetic mineral content as independent variables to describe volume fraction distribution and capture efficiency of intergrowths respectively. Through adding multi-wire magnetic fields and setting periodic boundary conditions in flow field analysis, we modify the computational domain of the single-wire capture theory to a element domain that periodically appears in the multi-wire matrix. By means of finite element software, particle trajectories, flow field and magnetic field are clearly exhibited, and the...

  16. Model of Calculating Activity of Nitrogen and Vanadium in Fe-C-V-N Molten Metal

    Institute of Scientific and Technical Information of China (English)

    PENG Jun; WANG Shi-jun; DONG Yuan-chi; LIU Li-xia; ZHOU Yun; CHEN Er-bao

    2008-01-01

    The solubility of nitrogen in the Fe-C-V-N system was measured at 1 708 K and the model of calculating activity (action concentration) of nitroge.n (N) and vanadium (V) was derived according to the phase diagram and the coexistence theory of the metal melt structure.The solubility expression of nitrogen in the Fe-C-V-N system at 1 708 K was wN=0.058 194-0.010 367WC+0.005 543 4wV.Comparing the computing results with the experimental results,a satisfactory conclusion could be obtained.The analysis of the Fe-C-V-N system using this model showed that VN was present in a high temperature metal melt,which would reduce the action concentration of nitrogen obviously.It was consequently disadvantageous to the removal of nitrogen from hot metal.

  17. A New Generation of Cool White Dwarf Atmosphere Models Using Ab Initio Calculations

    Science.gov (United States)

    Blouin, S.; Dufour, P.; Kowalski, P. M.

    2017-03-01

    Due to their high photospheric density, cool helium-rich white dwarfs (particularly DZ, DQpec and ultracool) are often poorly described by current atmosphere models. As part of our ongoing efforts to design atmosphere models suitable for all cool white dwarfs, we investigate how the ionization ratio of heavy elements and the H2-He collision-induced absorption (CIA) spectrum are altered under fluid-like densities. For the conditions encountered at the photosphere of cool helium-rich white dwarfs, our ab initio calculations show that the ionization of most metals is inhibited and that the H2-He CIA spectrum is significantly distorted for densities higher than 0.1 g/cm3.

  18. A New Generation of Cool White Dwarf Atmosphere Models Using Ab Initio Calculations

    CERN Document Server

    Blouin, Simon; Kowalski, Piotr M

    2016-01-01

    Due to their high photospheric density, cool helium-rich white dwarfs (particularly DZ, DQpec and ultracool) are often poorly described by current atmosphere models. As part of our ongoing efforts to design atmosphere models suitable for all cool white dwarfs, we investigate how the ionization ratio of heavy elements and the H$_2$-He collision-induced absorption (CIA) spectrum are altered under fluid-like densities. For the conditions encountered at the photosphere of cool helium-rich white dwarfs, our ab initio calculations show that the ionization of most metals is inhibited and that the H$_2$-He CIA spectrum is significantly distorted for densities higher than 0.1 g/cm$^3$.

  19. Supersaturation calculation in large eddy simulation models for prediction of the droplet number concentration

    Directory of Open Access Journals (Sweden)

    O. Thouron

    2011-12-01

    Full Text Available A new parameterization scheme is described for calculation of supersaturation in LES models that specifically aims at the simulation of cloud condensation nuclei (CCN activation and prediction of the droplet number concentration. The scheme is tested against current parameterizations in the framework of the Meso-NH LES model. It is shown that the saturation adjustment scheme based on parameterizations of CCN activation in a convective updraft over estimates the droplet concentration in the cloud core while it cannot simulate cloud top supersaturation production due to mixing between cloudy and clear air. A supersaturation diagnostic scheme mitigates these artefacts by accounting for the presence of already condensed water in the cloud core but it is too sensitive to supersaturation fluctuations at cloud top and produces spurious CCN activation during cloud top mixing. The proposed pseudo-prognostic scheme shows performance similar to the diagnostic one in the cloud core but significantly mitigates CCN activation at cloud top.

  20. Model calculations of the age of firn air across the Antarctic continent

    Directory of Open Access Journals (Sweden)

    K. A. Kaspers

    2004-01-01

    Full Text Available The age of firn air in Antarctica at pore close-off depth is only known for a few specific sites where firn air has been sampled for analyses. We present a model that calculates the age of firn air at pore close-off depth for the entire Antarctic continent. The model basically uses four meteorological parameters as input (surface temperature, pressure, accumulation rate and wind speed. Using parameterisations for surface snow density, pore close-off density and tortuosity, in combination with a density-depth model and data of a regional atmospheric climate model, distribution of pore close-off depth for the entire Antarctic continent is determined. The deepest pore close-off depth was found for the East Antarctic Plateau near 72° E, 82° S, at 150±15 m (2σ. A firn air diffusion model was applied to calculate the age of CO2 at pore close-off depth. The results predict that the oldest firn gas (CO2 age is located between Dome Fuji, Dome Argos and Vostok at 43° E, 78° S being 148±23 (1σ or 38 for 2σ years old. At this location an atmospheric trace gas record should be obtained. In this study we show that methyl chloride could be recorded with a predicted length of 125 years as an example for trace gas records at this location. The longest record currently available from firn air is derived at South Pole, being 80 years. Sensitivity tests reveal that the locations with old firn air (East Antarctic Plateau have an estimated uncertainty (2σ for the modelled CO2 age at pore close-off depth of 30% and of about 40% for locations with younger firn air (CO2 age typically 40 years. Comparing the modelled age of CO2 at pore close-off depth with directly determined ages at seven sites yielded a correlation coefficient of 0.90 and a slope close to 1, suggesting a high level of confidence for the modelled results in spite of considerable remaining uncertainties.

  1. Description and Application of a Model for Simulating Regional Nitrogen Cycling and Calculating Nitrogen Flux

    Institute of Scientific and Technical Information of China (English)

    ZHENG Xunhua; LIU Chunyan; HAN Shenghui

    2008-01-01

    A regional nitrogen cycle model,named IAP-N,was designed for simulating regional nitrogen(N)cycling and calculating N fluxes flowing among cultivated soils,crops,and livestock,as well as human,atmospheric and other systems.The conceptual structure and calculation methods and procedures of this model are described in detail.All equations of the model are presented.In addition.definitions of all the involved variables and parameters are given.An application of the model in China at the national scale is presented.In this example,annual surpluses of consumed synthetic N fertilizer;emissions of nitrous oxide(N2O),ammonia(NH3)and nitrogen oxide(NO(x));N loss from agricultural lands due to leaching and runoff;and sources and sinks of anthropogenic reactive N(Nr)were estimated for the period 1961-2004.The model estimates show that surpluses of N fertilizer started to occur in the mid 1990s and amounted to 5.7 Tg N yr(-1)in the early 2000s.N2O emissions related to agriculture were estimated as 0.69 Tg N yr(-1)in 2004,of which 58%was released directly from N added to agricultural soils.Total NH3 and NO(x) emissions in 2004 amounted to 4.7 and 4.9 Tg N yr(1-),respectively.About 3.9 Tg N yr(-1) of N was estimated to have flowed out of the cultivated soil layer in 2004.which accounted for 33%of applied synthetic N fertilizer.Anthropogenic Nr sources changed from 2.8(1961)to 28.1 Tg N yr(-1)(2004),while removal(sinks)changed from to 2.1 to 8.4 Tg N yr(-1).The ratio of anthropogenic Nr sources to sinks was only 1.4 in 1961 but 3.3 in 2004.Further development of the IAP-N model is suggested to focus upon:(a)inter-comparison with other regional N models;(b)overcoming the limitations of the current model version,such as adaptation to other regions,high-resolution database,and so on;and(c)developing the capacity to estimate the safe threshold of anthropogenic Nr source to sink ratios.

  2. FLOWSHEET EVALUATION FOR THE DISSOLVING AND NEUTRALIZATION OF SODIUM REACTOR EXPERIMENT USED NUCLEAR FUEL

    Energy Technology Data Exchange (ETDEWEB)

    Daniel, W. E.; Hansen, E. K.; Shehee, T. C.

    2012-10-30

    This report includes the literature review, hydrogen off-gas calculations, and hydrogen generation tests to determine that H-Canyon can safely dissolve the Sodium Reactor Experiment (SRE; thorium fuel), Ford Nuclear Reactor (FNR; aluminum alloy fuel), and Denmark Reactor (DR-3; silicide fuel, aluminum alloy fuel, and aluminum oxide fuel) assemblies in the L-Bundles with respect to the hydrogen levels in the projected peak off-gas rates. This is provided that the number of L-Bundles charged to the dissolver is controlled. Examination of SRE dissolution for potential issues has aided in predicting the optimal batching scenario. The calculations detailed in this report demonstrate that the FNR, SRE, and DR-3 used nuclear fuel (UNF) are bounded by MURR UNF and may be charged using the controls outlined for MURR dissolution in a prior report.

  3. A computer code for calculations in the algebraic collective model of the atomic nucleus

    Science.gov (United States)

    Welsh, T. A.; Rowe, D. J.

    2016-03-01

    A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1 , 1) × SO(5) dynamical group. This paper reviews the mathematical formulation of the ACM, and serves as a manual for the code. The code enables a wide range of model Hamiltonians to be analysed. This range includes essentially all Hamiltonians that are rational functions of the model's quadrupole moments qˆM and are at most quadratic in the corresponding conjugate momenta πˆN (- 2 ≤ M , N ≤ 2). The code makes use of expressions for matrix elements derived elsewhere and newly derived matrix elements of the operators [ π ˆ ⊗ q ˆ ⊗ π ˆ ] 0 and [ π ˆ ⊗ π ˆ ] LM. The code is made efficient by use of an analytical expression for the needed SO(5)-reduced matrix elements, and use of SO(5) ⊃ SO(3) Clebsch-Gordan coefficients obtained from precomputed data files provided with the code.

  4. Model calculating annual mean atmospheric dispersion factor for coastal site of nuclear power plant

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    This paper describes an atmospheric dispersion field experiment performed on the coastal site of nuclear power plant in the east part of China during 1995 to 1996. The three-dimension joint frequency are obtained by hourly observation of wind and temperature on a 100m high tower; the frequency of the “event day of land and sea breezes” are given by observation of surface wind and land and sea breezes; the diffusion parameters are got from measurements of turbulent and wind tunnel simulation test.A new model calculating the annual mean atmospheric dispersion factor for coastal site of nuclear power plant is developed and established.This model considers not only the effect from mixing release and mixed layer but also the effect from the internal boundary layer and variation of diffusion parameters due to the distance from coast.The comparison between results obtained by the new model and current model shows that the ratio of annual mean atmospheric dispersion factor gained by the new model and the current one is about 2.0.

  5. Review of Advances in Cobb Angle Calculation and Image-Based Modelling Techniques for Spinal Deformities

    Science.gov (United States)

    Giannoglou, V.; Stylianidis, E.

    2016-06-01

    Scoliosis is a 3D deformity of the human spinal column that is caused from the bending of the latter, causing pain, aesthetic and respiratory problems. This internal deformation is reflected in the outer shape of the human back. The golden standard for diagnosis and monitoring of scoliosis is the Cobb angle, which refers to the internal curvature of the trunk. This work is the first part of a post-doctoral research, presenting the most important researches that have been done in the field of scoliosis, concerning its digital visualisation, in order to provide a more precise and robust identification and monitoring of scoliosis. The research is divided in four fields, namely, the X-ray processing, the automatic Cobb angle(s) calculation, the 3D modelling of the spine that provides a more accurate representation of the trunk and the reduction of X-ray radiation exposure throughout the monitoring of scoliosis. Despite the fact that many researchers have been working on the field for the last decade at least, there is no reliable and universal tool to automatically calculate the Cobb angle(s) and successfully perform proper 3D modelling of the spinal column that would assist a more accurate detection and monitoring of scoliosis.

  6. REVIEW OF ADVANCES IN COBB ANGLE CALCULATION AND IMAGE-BASED MODELLING TECHNIQUES FOR SPINAL DEFORMITIES

    Directory of Open Access Journals (Sweden)

    V. Giannoglou

    2016-06-01

    Full Text Available Scoliosis is a 3D deformity of the human spinal column that is caused from the bending of the latter, causing pain, aesthetic and respiratory problems. This internal deformation is reflected in the outer shape of the human back. The golden standard for diagnosis and monitoring of scoliosis is the Cobb angle, which refers to the internal curvature of the trunk. This work is the first part of a post-doctoral research, presenting the most important researches that have been done in the field of scoliosis, concerning its digital visualisation, in order to provide a more precise and robust identification and monitoring of scoliosis. The research is divided in four fields, namely, the X-ray processing, the automatic Cobb angle(s calculation, the 3D modelling of the spine that provides a more accurate representation of the trunk and the reduction of X-ray radiation exposure throughout the monitoring of scoliosis. Despite the fact that many researchers have been working on the field for the last decade at least, there is no reliable and universal tool to automatically calculate the Cobb angle(s and successfully perform proper 3D modelling of the spinal column that would assist a more accurate detection and monitoring of scoliosis.

  7. DFT calculations of EPR parameters for copper(II)-exchanged zeolites using cluster models.

    Science.gov (United States)

    Ames, William M; Larsen, Sarah C

    2010-01-14

    The coordination environment of Cu(II) in hydrated copper-exchanged zeolites was explored through the use of density functional theory (DFT) calculations of EPR parameters. Extensive experimental EPR data are available in the literature for hydrated copper-exchanged zeolites. The copper complex in hydrated copper-exchanged zeolites was previously proposed to be [Cu(H(2)O)(5)OH](+) based on empirical trends in tetragonal model complex EPR data. In this study, calculated EPR parameters for the previously proposed copper complex, [Cu(H(2)O)(5)OH](+), were compared to model complexes in which Cu(II) was coordinated to small silicate or aluminosilicate clusters as a first approximation of the impact of the zeolitic environment on the copper complex. Interpretation of the results suggests that Cu(II) is coordinated or closely associated with framework oxygen atoms within the zeolite structure. Additionally, it is proposed that the EPR parameters are dependent on the Si/Al ratio of the parent zeolite.

  8. Power flow model/calculation for power systems with multiple FACTS controllers

    Energy Technology Data Exchange (ETDEWEB)

    Radman, Ghadir; Raje, Reshma S. [Center for Energy Systems Research, Tennessee Technological University, P.O. Box 5004, Cookeville, Tennessee-38505 (United States)

    2007-10-15

    This paper presents a new procedure for steady state power flow calculation of power systems with multiple flexible AC transmission system (FACTS) controllers. The focus of this paper is to show how the conventional power flow calculation method can systematically be modified to include multiple FACTS controllers. Newton-Raphson method of iterative solution is used for power flow equations in polar coordinate. The impacts of FACTS controllers on power flow is accommodated by adding new entries and modifying some existing entries in the linearized Jacobian equation of the same system with no FACTS controllers. Three major FACTS controllers (STATic synchronous COMpensator (STATCOM), static synchronous series compensator (SSSC), and unified power flow controller (UPFC)) are studied in this paper. STATCOM is modeled in voltage control mode. SSSC controls the active power of the link to which it is connected. The UPFC controls the active and the reactive power flow of the link while maintaining a constant voltage at one of the buses. The modeling approach presented in this paper is tested on the 9-bus western system coordinating council (WSCC) power system and implemented using MATLAB software package. The numerical results show the robust convergence of the presented procedure. (author)

  9. Critical comparison of electrode models in density functional theory based quantum transport calculations.

    Science.gov (United States)

    Jacob, D; Palacios, J J

    2011-01-28

    We study the performance of two different electrode models in quantum transport calculations based on density functional theory: parametrized Bethe lattices and quasi-one-dimensional wires or nanowires. A detailed account of implementation details in both the cases is given. From the systematic study of nanocontacts made of representative metallic elements, we can conclude that the parametrized electrode models represent an excellent compromise between computational cost and electronic structure definition as long as the aim is to compare with experiments where the precise atomic structure of the electrodes is not relevant or defined with precision. The results obtained using parametrized Bethe lattices are essentially similar to the ones obtained with quasi-one-dimensional electrodes for large enough cross-sections of these, adding a natural smearing to the transmission curves that mimics the true nature of polycrystalline electrodes. The latter are more demanding from the computational point of view, but present the advantage of expanding the range of applicability of transport calculations to situations where the electrodes have a well-defined atomic structure, as is the case for carbon nanotubes, graphene nanoribbons, or semiconducting nanowires. All the analysis is done with the help of codes developed by the authors which can be found in the quantum transport toolbox ALACANT and are publicly available.

  10. A comparison of ozone trends from SME and SBUV satellite observations and model calculations

    Science.gov (United States)

    Rusch, D. W.; Clancy, R. T.

    1988-01-01

    Data on monthly ozone abundance trends near the stratopause, observed by the Ultraviolet Spectrometer (UVS) on the SME and by the Solar Backscatter Ultraviolet Instrument (SBUV) on NIMBUS-7 are presented for June, September, and January of the years 1982-1986. Globally averaged trends determined from the SME data (-0.5 + or - 1.3 percent/yr) were found to fall within model calculations by Rusch and Clancy (1988); the SBUV trends, on the other hand, were found to exceed maximum predicted ozone decreases by a factor of 3 or more. Detailed comparison of the two data sets indicated that an absolute offset of 3 percent/yr accounts for much of the difference between the two trends; the offset is considered to be due to incomplete characterization of the SBUV calibration drift. Both the UVS and SBUV data exhibited similar seasonal and latitudinal variations in ozone trends, which were reproduced by photochemical model calculations that included latitude-dependent NMC temperature trends over the 1982-1986 period.

  11. Activity Calculation in Complex Metallurgical Molten Slag Systems Based on Regular Solution Model

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    The activity of FetO is very important in ironmaking and steelmaking process. In order to predict the activ- ity of Fe, O and optimize the operation conditions in ironmaking and steelmaking process, by application of regular so lution model in molten slag systems, FeO-Fe2 O3-SIO2 ternary system, FeO-Fe2 O3-SiO2-CaO and FeO-Fe2 O3-SiO2-NiO quaternary systems have been studied by the chemical equilibrium between H2/H20 gas mixture and liquid slag con tained in solid iron. The values of interaction energy between cations concerning steelmaking slags have been deter- mined by application of ferric-ferrous iron equilibrium and iron-ferric iron equilibrium. And then the activity of Fe, O can be calculated. The results show that the relative error is 3.9% in FeO-Fe203-SiO2 system and 18% in FeO- Fe203-SiO2 CaO system. The prediction of activities of FetO in the systems are in good agreement with the measure- ments and the regular solution model is valid for predicting the activity of FetO in complex molten slags systems. The activity of Fe, O in FeO-Fe20a-NiO system have not been tested presently, and the calculated result can not be assessed.

  12. Bus Operation Monitoring Oriented Public Transit Travel Index System and Calculation Models

    Directory of Open Access Journals (Sweden)

    Jiancheng Weng

    2013-01-01

    Full Text Available This study proposed a two-dimensional index system which is concerned essentially with urban travel based on travel modes and user satisfaction. First, the public transit was taken as an example to describe the index system establishing process. In consideration of convenience, rapid, reliability, comfort, and safety, a bus service evaluation index system was established. The indicators include the N-minute coverage of bus stops, average travel speed, and fluctuation of travel time between stops and bus load factor which could intuitively describe the characteristics of public transport selected to calculate bus travel indexes. Then, combined with the basic indicators, the calculation models of Convenience Index (CI, Rapid Index (RI, Reliability Index (RBI, and Comfort Index (CTI were established based on the multisource data of public transit including the real-time bus GPS data and passenger IC card data. Finally, a case study of Beijing bus operation evaluation and analysis was conducted by taking real bus operation data including GPS data and passenger transaction recorder (IC card data. The results showed that the operation condition of the public transit was well reflected and scientifically classified by the bus travel index models.

  13. Accuracy of simple folding model in the calculation of the direct part of real − interaction potential

    Indian Academy of Sciences (India)

    Keshab C Panda; Binod C Sahu; Jhasaketan Bhoi

    2014-05-01

    The direct part of real − interaction potential is calculated in the simple folding model using density-dependent Brink–Boeker effective interaction. The simple folding potentials calculated from the short- and finite-range components of this effective interaction are compared with their corresponding double folding results obtained from the oscillator model wave function to establish the relative accuracy of the model. It is found that the direct part of real – interaction potential calculated in the simple folding model is reliable.

  14. Steady-State Process Modelling

    DEFF Research Database (Denmark)

    2011-01-01

    This chapter covers the basic principles of steady state modelling and simulation using a number of case studies. Two principal approaches are illustrated that develop the unit operation models from first principles as well as through application of standard flowsheet simulators. The approaches i...

  15. Comparaison des Champs de Pression Instationnaires Calcules et Mesures sur le Modele ZKP (Comparison of Unstable Pressure Fields Calculated and Measured on the ZKP Model),

    Science.gov (United States)

    1980-08-01

    C~n~ralisg MCAXG ou C.C.V. en anglais ), ii faut connattre lea charges atrodynamiques instationnaires agissant sur Is structure. Dane cette optique, 1...lint’uirp Pet en cours de d~veloppament A 1. Direction des Structures de 1’OMERA main elle n~cessitera des temps de calcul beaucoup plus important...Des efforts mont en cours AI&l Division d’Adrodlastjcitd de 1’ONEPA pouir ddvelopper un tel code de calcul & partir des travaux prdsentds en rdfdrence

  16. Monte Carlo Modeling of Computed Tomography Ceiling Scatter for Shielding Calculations.

    Science.gov (United States)

    Edwards, Stephen; Schick, Daniel

    2016-04-01

    Radiation protection for clinical staff and members of the public is of paramount importance, particularly in occupied areas adjacent to computed tomography scanner suites. Increased patient workloads and the adoption of multi-slice scanning systems may make unshielded secondary scatter from ceiling surfaces a significant contributor to dose. The present paper expands upon an existing analytical model for calculating ceiling scatter accounting for variable room geometries and provides calibration data for a range of clinical beam qualities. The practical effect of gantry, false ceiling, and wall attenuation in limiting ceiling scatter is also explored and incorporated into the model. Monte Carlo simulations were used to calibrate the model for scatter from both concrete and lead surfaces. Gantry attenuation experimental data showed an effective blocking of scatter directed toward the ceiling at angles up to 20-30° from the vertical for the scanners examined. The contribution of ceiling scatter from computed tomography operation to the effective dose of individuals in areas surrounding the scanner suite could be significant and therefore should be considered in shielding design according to the proposed analytical model.

  17. Calculation of the distribution of eigenvalues and eigenvectors in Markovian state models for molecular dynamics.

    Science.gov (United States)

    Hinrichs, Nina Singhal; Pande, Vijay S

    2007-06-28

    Markovian state models (MSMs) are a convenient and efficient means to compactly describe the kinetics of a molecular system as well as a formalism for using many short simulations to predict long time scale behavior. Building a MSM consists of grouping the conformations into states and estimating the transition probabilities between these states. In a previous paper, we described an efficient method for calculating the uncertainty due to finite sampling in the mean first passage time between two states. In this paper, we extend the uncertainty analysis to derive similar closed-form solutions for the distributions of the eigenvalues and eigenvectors of the transition matrix, quantities that have numerous applications when using the model. We demonstrate the accuracy of the distributions on a six-state model of the terminally blocked alanine peptide. We also show how to significantly reduce the total number of simulations necessary to build a model with a given precision using these uncertainty estimates for the blocked alanine system and for a 2454-state MSM for the dynamics of the villin headpiece.

  18. Comparative Assessment of Models and Methods To Calculate Grid Electricity Emissions.

    Science.gov (United States)

    Ryan, Nicole A; Johnson, Jeremiah X; Keoleian, Gregory A

    2016-09-01

    Due to the complexity of power systems, tracking emissions attributable to a specific electrical load is a daunting challenge but essential for many environmental impact studies. Currently, no consensus exists on appropriate methods for quantifying emissions from particular electricity loads. This paper reviews a wide range of the existing methods, detailing their functionality, tractability, and appropriate use. We identified and reviewed 32 methods and models and classified them into two distinct categories: empirical data and relationship models and power system optimization models. To illustrate the impact of method selection, we calculate the CO2 combustion emissions factors associated with electric-vehicle charging using 10 methods at nine charging station locations around the United States. Across the methods, we found an up to 68% difference from the mean CO2 emissions factor for a given charging site among both marginal and average emissions factors and up to a 63% difference from the average across average emissions factors. Our results underscore the importance of method selection and the need for a consensus on approaches appropriate for particular loads and research questions being addressed in order to achieve results that are more consistent across studies and allow for soundly supported policy decisions. The paper addresses this issue by offering a set of recommendations for determining an appropriate model type on the basis of the load characteristics and study objectives.

  19. Fission yield calculation using toy model based on Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Jubaidah, E-mail: jubaidah@student.itb.ac.id [Nuclear Physics and Biophysics Division, Department of Physics, Bandung Institute of Technology. Jl. Ganesa No. 10 Bandung – West Java, Indonesia 40132 (Indonesia); Physics Department, Faculty of Mathematics and Natural Science – State University of Medan. Jl. Willem Iskandar Pasar V Medan Estate – North Sumatera, Indonesia 20221 (Indonesia); Kurniadi, Rizal, E-mail: rijalk@fi.itb.ac.id [Nuclear Physics and Biophysics Division, Department of Physics, Bandung Institute of Technology. Jl. Ganesa No. 10 Bandung – West Java, Indonesia 40132 (Indonesia)

    2015-09-30

    Toy model is a new approximation in predicting fission yield distribution. Toy model assumes nucleus as an elastic toy consist of marbles. The number of marbles represents the number of nucleons, A. This toy nucleus is able to imitate the real nucleus properties. In this research, the toy nucleons are only influenced by central force. A heavy toy nucleus induced by a toy nucleon will be split into two fragments. These two fission fragments are called fission yield. In this research, energy entanglement is neglected. Fission process in toy model is illustrated by two Gaussian curves intersecting each other. There are five Gaussian parameters used in this research. They are scission point of the two curves (R{sub c}), mean of left curve (μ{sub L}) and mean of right curve (μ{sub R}), deviation of left curve (σ{sub L}) and deviation of right curve (σ{sub R}). The fission yields distribution is analyses based on Monte Carlo simulation. The result shows that variation in σ or µ can significanly move the average frequency of asymmetry fission yields. This also varies the range of fission yields distribution probability. In addition, variation in iteration coefficient only change the frequency of fission yields. Monte Carlo simulation for fission yield calculation using toy model successfully indicates the same tendency with experiment results, where average of light fission yield is in the range of 90

  20. Ultrasound data for laboratory calibration of an analytical model to calculate crack depth on asphalt pavements

    Directory of Open Access Journals (Sweden)

    Miguel A. Franesqui

    2017-08-01

    Full Text Available This article outlines the ultrasound data employed to calibrate in the laboratory an analytical model that permits the calculation of the depth of partial-depth surface-initiated cracks on bituminous pavements using this non-destructive technique. This initial calibration is required so that the model provides sufficient precision during practical application. The ultrasonic pulse transit times were measured on beam samples of different asphalt mixtures (semi-dense asphalt concrete AC-S; asphalt concrete for very thin layers BBTM; and porous asphalt PA. The cracks on the laboratory samples were simulated by means of notches of variable depths. With the data of ultrasound transmission time ratios, curve-fittings were carried out on the analytical model, thus determining the regression parameters and their statistical dispersion. The calibrated models obtained from laboratory datasets were subsequently applied to auscultate the evolution of the crack depth after microwaves exposure in the research article entitled “Top-down cracking self-healing of asphalt pavements with steel filler from industrial waste applying microwaves” (Franesqui et al., 2017 [1].