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Sample records for pool chemistry model

  1. Investigations in Marine Chemistry: Tide Pool Ecology.

    Science.gov (United States)

    Schlenker, Richard M.

    Students investigated the salinity of tide pools at different levels in the intertidal zone. Data are analyzed collectively. Students graphed and discussed data. Included are suggestions for evaluation and further study. (Author)

  2. Model of large pool fires

    Energy Technology Data Exchange (ETDEWEB)

    Fay, J.A. [Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)]. E-mail: jfay@mit.edu

    2006-08-21

    A two zone entrainment model of pool fires is proposed to depict the fluid flow and flame properties of the fire. Consisting of combustion and plume zones, it provides a consistent scheme for developing non-dimensional scaling parameters for correlating and extrapolating pool fire visible flame length, flame tilt, surface emissive power, and fuel evaporation rate. The model is extended to include grey gas thermal radiation from soot particles in the flame zone, accounting for emission and absorption in both optically thin and thick regions. A model of convective heat transfer from the combustion zone to the liquid fuel pool, and from a water substrate to cryogenic fuel pools spreading on water, provides evaporation rates for both adiabatic and non-adiabatic fires. The model is tested against field measurements of large scale pool fires, principally of LNG, and is generally in agreement with experimental values of all variables.

  3. Model of large pool fires

    International Nuclear Information System (INIS)

    Fay, J.A.

    2006-01-01

    A two zone entrainment model of pool fires is proposed to depict the fluid flow and flame properties of the fire. Consisting of combustion and plume zones, it provides a consistent scheme for developing non-dimensional scaling parameters for correlating and extrapolating pool fire visible flame length, flame tilt, surface emissive power, and fuel evaporation rate. The model is extended to include grey gas thermal radiation from soot particles in the flame zone, accounting for emission and absorption in both optically thin and thick regions. A model of convective heat transfer from the combustion zone to the liquid fuel pool, and from a water substrate to cryogenic fuel pools spreading on water, provides evaporation rates for both adiabatic and non-adiabatic fires. The model is tested against field measurements of large scale pool fires, principally of LNG, and is generally in agreement with experimental values of all variables

  4. Pool scrubbing models for iodine components

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, K [Battelle Ingenieurtechnik GmbH, Eschborn (Germany)

    1996-12-01

    Pool scrubbing is an important mechanism to retain radioactive fission products from being carried into the containment atmosphere or into the secondary piping system. A number of models and computer codes has been developed to predict the retention of aerosols and fission product vapours that are released from the core and injected into water pools of BWR and PWR type reactors during severe accidents. Important codes in this field are BUSCA, SPARC and SUPRA. The present paper summarizes the models for scrubbing of gaseous Iodine components in these codes, discusses the experimental validation, and gives an assessment of the state of knowledge reached and the open questions which persist. The retention of gaseous Iodine components is modelled by the various codes in a very heterogeneous manner. Differences show up in the chemical species considered, the treatment of mass transfer boundary layers on the gaseous and liquid sides, the gas-liquid interface geometry, calculation of equilibrium concentrations and numerical procedures. Especially important is the determination of the pool water pH value. This value is affected by basic aerosols deposited in the water, e.g. Cesium and Rubidium compounds. A consistent model requires a mass balance of these compounds in the pool, thus effectively coupling the pool scrubbing phenomena of aerosols and gaseous Iodine species. Since the water pool conditions are also affected by drainage flow of condensate water from different regions in the containment, and desorption of dissolved gases on the pool surface is determined by the gas concentrations above the pool, some basic limitations of specialized pool scrubbing codes are given. The paper draws conclusions about the necessity of coupling between containment thermal-hydraulics and pool scrubbing models, and proposes ways of further simulation model development in order to improve source term predictions. (author) 2 tabs., refs.

  5. Pool scrubbing models for iodine components

    International Nuclear Information System (INIS)

    Fischer, K.

    1996-01-01

    Pool scrubbing is an important mechanism to retain radioactive fission products from being carried into the containment atmosphere or into the secondary piping system. A number of models and computer codes has been developed to predict the retention of aerosols and fission product vapours that are released from the core and injected into water pools of BWR and PWR type reactors during severe accidents. Important codes in this field are BUSCA, SPARC and SUPRA. The present paper summarizes the models for scrubbing of gaseous Iodine components in these codes, discusses the experimental validation, and gives an assessment of the state of knowledge reached and the open questions which persist. The retention of gaseous Iodine components is modelled by the various codes in a very heterogeneous manner. Differences show up in the chemical species considered, the treatment of mass transfer boundary layers on the gaseous and liquid sides, the gas-liquid interface geometry, calculation of equilibrium concentrations and numerical procedures. Especially important is the determination of the pool water pH value. This value is affected by basic aerosols deposited in the water, e.g. Cesium and Rubidium compounds. A consistent model requires a mass balance of these compounds in the pool, thus effectively coupling the pool scrubbing phenomena of aerosols and gaseous Iodine species. Since the water pool conditions are also affected by drainage flow of condensate water from different regions in the containment, and desorption of dissolved gases on the pool surface is determined by the gas concentrations above the pool, some basic limitations of specialized pool scrubbing codes are given. The paper draws conclusions about the necessity of coupling between containment thermal-hydraulics and pool scrubbing models, and proposes ways of further simulation model development in order to improve source term predictions. (author) 2 tabs., refs

  6. Automated Water Chemistry Control at University of Virginia Pools.

    Science.gov (United States)

    Krone, Dan

    1997-01-01

    Describes the technologically advanced aquatic and fitness center at the University of Virginia. Discusses the imprecise water chemistry control at the former facility and its intensive monitoring requirements. Details the new chemistry control standards initiated in the new center, which ensure constant chlorine and pH levels. (RJM)

  7. Numerical modelling of methanol liquid pool fires

    Science.gov (United States)

    Prasad, Kuldeep; Li, Chiping; Kailasanath, K.; Ndubizu, Chuka; Ananth, Ramagopal; Tatem, P. A.

    1999-12-01

    The focus of this paper is on numerical modelling of methanol liquid pool fires. A mathematical model is first developed to describe the evaporation and burning of a two-dimensional or axisymmetric pool containing pure liquid methanol. Then, the complete set of unsteady, compressible Navier-Stokes equations for reactive flows are solved in the gas phase to describe the convection of the fuel gases away from the pool surface, diffusion of the gases into the surrounding air and the oxidation of the fuel into product species. Heat transfer into the liquid pool and the metal container through conduction, convection and radiation are modelled by solving a modified form of the energy equation. Clausius-Clapeyron relationships are invoked to model the evaporation rate of a two-dimensional pool of pure liquid methanol. The governing equations along with appropriate boundary and interface conditions are solved using the flux-corrected transport algorithm. Numerical results exhibit a flame structure that compares well with experimental observations. Temperature profiles and burning rates were found to compare favourably with experimental data from single- and three-compartment laboratory burners. The model predicts a puffing frequency of approximately 12 Hz for a 1 cm diameter methanol pool in the absence of any air co-flow. It is also observed that increasing the air co-flow velocity helps in stabilizing the diffusion flame, by pushing the vortical structures away from the flame region.

  8. Containment Sodium Chemistry Models in MELCOR.

    Energy Technology Data Exchange (ETDEWEB)

    Louie, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Humphries, Larry L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Denman, Matthew R [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-04-01

    To meet regulatory needs for sodium fast reactors’ future development, including licensing requirements, Sandia National Laboratories is modernizing MELCOR, a severe accident analysis computer code developed for the U.S. Nuclear Regulatory Commission (NRC). Specifically, Sandia is modernizing MELCOR to include the capability to model sodium reactors. However, Sandia’s modernization effort primarily focuses on the containment response aspects of the sodium reactor accidents. Sandia began modernizing MELCOR in 2013 to allow a sodium coolant, rather than water, for conventional light water reactors. In the past three years, Sandia has been implementing the sodium chemistry containment models in CONTAIN-LMR, a legacy NRC code, into MELCOR. These chemistry models include spray fire, pool fire and atmosphere chemistry models. Only the first two chemistry models have been implemented though it is intended to implement all these models into MELCOR. A new package called “NAC” has been created to manage the sodium chemistry model more efficiently. In 2017 Sandia began validating the implemented models in MELCOR by simulating available experiments. The CONTAIN-LMR sodium models include sodium atmosphere chemistry and sodium-concrete interaction models. This paper presents sodium property models, the implemented models, implementation issues, and a path towards validation against existing experimental data.

  9. Sodium pool fire model for CONACS code

    International Nuclear Information System (INIS)

    Yung, S.C.

    1982-01-01

    The modeling of sodium pool fires constitutes an important ingredient in conducting LMFBR accident analysis. Such modeling capability has recently come under scrutiny at Westinghouse Hanford Company (WHC) within the context of developing CONACS, the Containment Analysis Code System. One of the efforts in the CONACS program is to model various combustion processes anticipated to occur during postulated accident paths. This effort includes the selection or modification of an existing model and development of a new model if it clearly contributes to the program purpose. As part of this effort, a new sodium pool fire model has been developed that is directed at removing some of the deficiencies in the existing models, such as SOFIRE-II and FEUNA

  10. Stein's neuronal model with pooled renewal input

    Czech Academy of Sciences Publication Activity Database

    Rajdl, K.; Lánský, Petr

    2015-01-01

    Roč. 109, č. 3 (2015), s. 389-399 ISSN 0340-1200 Institutional support: RVO:67985823 Keywords : Stein’s model * Poisson process * pooled renewal processes * first-passage time Subject RIV: BA - General Mathematics Impact factor: 1.611, year: 2015

  11. Modelling electric discharge chemistry

    International Nuclear Information System (INIS)

    McFarlane, J.; Wren, J.C.

    1991-07-01

    The chemistry occurring in a electric discharge was modelled to predict how it would be influenced by discharge conditions. The discharge was characterized by a calculated Boltzmann electron-energy distribution, from which rate constants for electron-molecule processes in air were determined. These rate constants were used in a chemical kinetics calculation that also included reactions between neutral molecules, ions, free radicals and electronically excited species. The model describes how the discharge chemistry was influenced by humidity, electric field, electron number density, and concentrations of key reagents identified in the study. The use of an electric discharge to destroy airborne contaminant molecules was appraised, the targeted contaminants being CF 2 Cl 2 , HCN, and SO 2 . The modelling results indicate that an electric discharge should be able to remove HCN and CF 2 Cl 2 effectively, especially if the discharge conditions have been optimized. Effective destruction is achieved with a moderate electric field (over 1 x 10 -15 V.cm 2 ), a substantial electron number density (over 1 x 10 12 cm -3 ), and the presence of H 2 0 in the process air. The residence time in the discharge was also shown to be important in contaminant destruction. An attempt was made to explain the results of the electric discharge abatement of SO 2 , a component of a simulated flue-gas mixture. Results from the model indicate that the discharge parameters that increase the concentration of hydroxyl radical also increase the rate of decomposition of SO 2 . An objective of the study was to explain the apparent enhancement of SO 2 destruction by the presence of a small amount of NO 2 . It was thought that a likely explanation would be the stabilization of HOSO 2 , an important intermediate in the oxidation of SO 2 by NO 2 . (49 figs., 14 tabs., 75 refs.)

  12. Review and assessment of pool scrubbing models

    International Nuclear Information System (INIS)

    Herranz, L.E.; Escudero, M.J.; Peyres, V.; Polo, J.; Lopez-Jimenez, J.

    1996-01-01

    Decontamination of fission products bearing bubbles as they through aqueous pools becomes a crucial phenomenon for source term evaluation of hypothetical risk dominant sequences of Light Water Reactors. In the present report a peer review and assessment of models encapsulated in SPARC andBUSCA codes is presented. Several aspects of pool scrubbing have been addressed: particle removal, fission product vapour retention and bubble hydrodynamics. Particular emphasis has been given to the close link between retention and hydrodynamics, from both modelling and experimental point of view. In addition, RHR and SGTR sequences were simulated with SPARC90 and BUSCA-AUG92 codes, and their results were compared with those obtained with MAAP 3.0B.As a result of this work, model capabilities and shortcomings have beenassessed and some areas susceptible of further research have been identified.(Author) 73 refs

  13. Review and assessment of pool scrubbing models

    International Nuclear Information System (INIS)

    Herranz, L.E.; Escudero, M.J.; Peyres, V.; Polo, J.; Lopez, J.

    1996-01-01

    Decontamination of fission products bearing bubbles as they pass through aqueous pools becomes a crucial phenomenon for source term evaluation of hypothetical risk dominant sequences of Light Water Reactors. In the present report a peer review and assessment of models encapsulated in SPARC and BUSCA codes is presented. Several aspects of pool scrubbing have been addressed: particle removal, fission product vapour retention and bubble hydrodynamics. Particular emphasis has been given to the close link between retention and hydrodynamics, from both modelling and experimental point of view. In addition, RHR and SGTR sequences were simulated with SPARC90 and BUSCA-AUG92 codes, and their results were compared with those obtained with MAAP 3.0B. As a result of this work, model capabilities and shortcomings have been assessed and some areas susceptible of further research have been identified. (Author) 73 refs

  14. Review and assessment of pool scrubbing models

    Energy Technology Data Exchange (ETDEWEB)

    Herranz, L.E.; Escudero, M.J.; Peyres, V.; Polo, J.; Lopez, J.

    1996-07-01

    Decontamination of fission products bearing bubbles as they pass through aqueous pools becomes a crucial phenomenon for source term evaluation of hypothetical risk dominant sequences of Light Water Reactors. In the present report a peer review and assessment of models encapsulated in SPARC and BUSCA codes is presented. Several aspects of pool scrubbing have been addressed: particle removal, fission product vapour retention and bubble hydrodynamics. Particular emphasis has been given to the close link between retention and hydrodynamics, from both modelling and experimental point of view. In addition, RHR and SGTR sequences were simulated with SPARC90 and BUSCA-AUG92 codes, and their results were compared with those obtained with MAAP 3.0B. As a result of this work, model capabilities and shortcomings have been assessed and some areas susceptible of further research have been identified. (Author) 73 refs.

  15. Numerical modeling of sodium fire – Part II: Pool combustion and combined spray and pool combustion

    International Nuclear Information System (INIS)

    Sathiah, Pratap; Roelofs, Ferry

    2014-01-01

    Highlights: • A CFD based method is proposed for the simulation of sodium pool combustion. • A sodium evaporation based model is proposed to model sodium pool evaporation. • The proposed method is validated against sodium pool experiments of Newman and Payne. • The results obtained using the proposed method are in good agreement with the experiments. - Abstract: The risk of sodium-air reaction has received considerable attention after the sodium-fire accident in Monju reactor. The fires resulting from the sodium-air reaction can be detrimental to the safety of a sodium fast reactor. Therefore, predicting the consequences of a sodium fire is important from a safety point of view. A computational method based on CFD is proposed here to simulate sodium pool fire and understand its characteristics. The method solves the Favre-averaged Navier-Stokes equation and uses a non-premixed mixture fraction based combustion model. The mass transfer of sodium vapor from the pool surface to the flame is obtained using a sodium evaporation model. The proposed method is then validated against well-known sodium pool experiments of Newman and Payne. The flame temperature and location predicted by the model are in good agreement with experiments. Furthermore, the trends of the mean burning rate with initial pool temperature and oxygen concentration are captured well. Additionally, parametric studies have been performed to understand the effects of pool diameter and initial air temperature on the mean burning rate. Furthermore, the sodium spray and sodium pool combustion models are combined to simulate simultaneous spray and pool combustion. Simulations were performed to demonstrate that the combined code could be applied to simulate this. Once sufficiently validated, the present code can be used for safety evaluation of a sodium fast reactor

  16. Numerical modeling of sodium fire – Part II: Pool combustion and combined spray and pool combustion

    Energy Technology Data Exchange (ETDEWEB)

    Sathiah, Pratap, E-mail: pratap.sathiah78@gmail.com [Shell Global Solutions Ltd., Brabazon House, Concord Business Park, Threapwood Road, Manchester M220RR (United Kingdom); Roelofs, Ferry, E-mail: roelofs@nrg.eu [Nuclear Research and Consultancy Group (NRG), Westerduinweg 3, 1755ZG Petten (Netherlands)

    2014-10-15

    Highlights: • A CFD based method is proposed for the simulation of sodium pool combustion. • A sodium evaporation based model is proposed to model sodium pool evaporation. • The proposed method is validated against sodium pool experiments of Newman and Payne. • The results obtained using the proposed method are in good agreement with the experiments. - Abstract: The risk of sodium-air reaction has received considerable attention after the sodium-fire accident in Monju reactor. The fires resulting from the sodium-air reaction can be detrimental to the safety of a sodium fast reactor. Therefore, predicting the consequences of a sodium fire is important from a safety point of view. A computational method based on CFD is proposed here to simulate sodium pool fire and understand its characteristics. The method solves the Favre-averaged Navier-Stokes equation and uses a non-premixed mixture fraction based combustion model. The mass transfer of sodium vapor from the pool surface to the flame is obtained using a sodium evaporation model. The proposed method is then validated against well-known sodium pool experiments of Newman and Payne. The flame temperature and location predicted by the model are in good agreement with experiments. Furthermore, the trends of the mean burning rate with initial pool temperature and oxygen concentration are captured well. Additionally, parametric studies have been performed to understand the effects of pool diameter and initial air temperature on the mean burning rate. Furthermore, the sodium spray and sodium pool combustion models are combined to simulate simultaneous spray and pool combustion. Simulations were performed to demonstrate that the combined code could be applied to simulate this. Once sufficiently validated, the present code can be used for safety evaluation of a sodium fast reactor.

  17. Simplified Model for Reburning Chemistry

    DEFF Research Database (Denmark)

    Glarborg, Peter; Hansen, Stine

    2010-01-01

    In solid fuel flames, reburn-type reactions are often important for the concentrations of NOx in the near-burner region. To be able to model the nitrogen chemistry in these flames, it is necessary to have an adequate model for volatile/NO interactions. Simple models consisting of global steps...

  18. Turbulence model for melt pool natural convection heat transfer

    International Nuclear Information System (INIS)

    Kelkar, K.M.; Patankar, S.V.

    1994-01-01

    Under severe reactor accident scenarios, pools of molten core material may form in the reactor core or in the hemispherically shaped lower plenum of the reactor vessel. Such molten pools are internally heated due to the radioactive decay heat that gives rise to buoyant flows in the molten pool. The flow in such pools is strongly influenced by the turbulent mixing because the expected Rayleigh numbers under accidents scenarios are very high. The variation of the local heat flux over the boundaries of the molten pools are important in determining the subsequent melt progression behavior. This study reports results of an ongoing effort towards providing a well validated mathematical model for the prediction of buoyant flow and heat transfer in internally heated pool under conditions expected in severe accident scenarios

  19. Reserve growth in oil pools of Alberta : model and forecast

    Energy Technology Data Exchange (ETDEWEB)

    Verma, M.; Cook, T. [United States Geological Survey, Denver, CO (United States). Central Region

    2010-09-15

    This paper presented a reserve growth study that was conducted on oil pools in Alberta, Canada. Historical oil reserve data were evaluated to assess the potential for future reserve growth in both pools and fields, and reserve growth models and functions were developed to better forecast hydrocarbon volumes. The study also considered the sensitivity of reserve growth to such factors as pool size, porosity, and oil gravity. From 1960 to 2005, the reported known recoverable oil in Alberta, excluding the Athabasca oil sands and including only pools with adequate data, increased from 4.2 to 13.9 billion barrels of oil (BBO). New discoveries contributed 3.7 BBO and reserve growth added 6 BBO. Most reserve growth occurred in pools with more than 125,000 barrels of oil. Light-oil pools account for most of the total known oil volume and consequently showed the lowest growth. Pools with greater than 30 percent porosity grew more than pools with lower porosity reservoirs. Oil field growth was found to be almost twice that of pool growth, possibly because the analysis evaluated fields with two or more pools discovered in different years. The growth in oil volumes in Alberta pools is projected to be about 454 million barrels of oil in the period from 2006 to 2010. Over a 25-year period, the cumulative reserve growth in Alberta oil pools was substantially lower than other major petroleum-producing regions, but the growth at the field level compares well. 8 refs., 2 tabs., 9 figs.

  20. Mathematical modeling of the energy consumption of heated swimming pools

    Energy Technology Data Exchange (ETDEWEB)

    Le Bel, C.; Millette, J. [LTE Shawinigan, Shawinigan, PQ (Canada)

    2007-07-01

    A mathematical model was developed to estimate the water temperature of a residential swimming pool. The model can compare 2 different situations and, if local climatic conditions are known, it can accurately predict energy costs of the pool relative to the total energy consumption of the house. When used with the appropriate energy transfer coefficient and weather file, the model can estimate the water temperature of a residential swimming pool having specific characteristics, such as in-ground, above-ground, heated or non-heated. The model is suitable for determining residential loads. It can be applied to different pool types and sizes, for different water heating scenarios and different climatic regions. Data obtained from the monitoring of water temperature and electricity use of 57 residential swimming pools was used to validate the model. In addition, 5 above-ground pools were installed on the property of LTE Shawinigan to allow for a more detailed study of the parameters involved in the thermal balance of a pool. The mathematical model, based on a global heat transfer coefficient, can determine the effect of a solar blanket and the effect of water volume. 14 refs., 5 tabs., 11 figs.

  1. Modeling of the Temperature Field Recovery in the Oil Pool

    Science.gov (United States)

    Khabibullin, I. L.; Davtetbaev, A. Ya.; Mar'in, D. F.; Khisamov, A. A.

    2018-05-01

    This paper considers the problem on mathematical modeling of the temperature field recovery in the oil pool upon termination of injection of water into the pool. The problem is broken down into two stages: injection of water and temperature and pressure recovery upon termination of injection. A review of the existing mathematical models is presented, analytical solutions for a number of cases have been constructed, and a comparison of the analytical solutions of different models has been made. In the general form, the expression has been obtained that permits determining the temperature change in the oil pool upon termination of injection of water (recovery of the temperature field).

  2. A Mechanistic Model of Waterfall Plunge Pool Erosion into Bedrock

    Science.gov (United States)

    Scheingross, Joel S.; Lamb, Michael P.

    2017-11-01

    Landscapes often respond to changes in climate and tectonics through the formation and upstream propagation of knickzones composed of waterfalls. Little work has been done on the mechanics of waterfall erosion, and instead most landscape-scale models neglect waterfalls or use rules for river erosion, such as stream power, that may not be applicable to waterfalls. Here we develop a physically based model to predict waterfall plunge pool erosion into rock by abrasion from particle impacts and test the model against flume experiments. Both the model and experiments show that evolving plunge pools have initially high vertical erosion rates due to energetic particle impacts, and erosion slows and eventually ceases as pools deepen and deposition protects the pool floor from further erosion. Lateral erosion can continue after deposition on the pool floor, but it occurs at slow rates that become negligible as pools widen. Our work points to the importance of vertical drilling of successive plunge pools to drive upstream knickzone propagation in homogenous rock, rather than the classic mechanism of headwall undercutting. For a series of vertically drilling waterfalls, we find that upstream knickzone propagation is faster under higher combined water and sediment fluxes and for knickzones composed of many waterfalls that are closely spaced. Our model differs significantly from stream-power-based erosion rules in that steeper knickzones can retreat faster or more slowly depending on the number and spacing of waterfalls within a knickzone, which has implications for interpreting climatic and tectonic history through analysis of river longitudinal profiles.

  3. Modeling nitrogen chemistry in combustion

    DEFF Research Database (Denmark)

    Glarborg, Peter; Miller, James A.; Ruscic, Branko

    2018-01-01

    the accuracy of engineering calculations and thereby the potential of primary measures for NOx control. In this review our current understanding of the mechanisms that are responsible for combustion-generated nitrogen-containing air pollutants is discussed. The thermochemistry of the relevant nitrogen...... via NNH or N2O are discussed, along with the chemistry of NO removal processes such as reburning and Selective Non-Catalytic Reduction of NO. Each subset of the mechanism is evaluated against experimental data and the accuracy of modeling predictions is discussed....

  4. Water chemistry management of the spent-fuel pool in Thailand

    International Nuclear Information System (INIS)

    Suparit, Nitaya; Sukharn, Sumalee; Busamongkol, Arporn; Laoharojanaphand, Sirinart

    1999-01-01

    Water chemistry of the OAEP spent-fuel pool has been closely monitored without any pre-treatment for its conductivity, pH, temperature, chloride ion, sulfate ion, nitrate ion, phosphate ion, silver ion, and copper ion as well as its gamma activity of Cs-137. Conductivity, pH and temperature were measured using a portable pH and conductivity meter with built in temperature probe. Chloride ion was monitored by an automatic micro-titrator with silver nitrate as titrant and platinum indicator electrode. Nitrate, sulfate and phosphate were analysed by ion-exchange chromatographic method using an anion separator column and salicylate buffer as eluant. Gamma activity of Cs-137 was measured using a Canberra gamma spectrometer with HpGe detector. Silver and copper were analysed by ICP-AES technique within 6 hours after collection. During the study period from March 1996-September 1998, the conductivity was between l.25-4.80 μ/cm, pH in the range of 5-8.1, and temperature from 26.4-29.6 degree celsius. Chloride ion was found between 0.l-0.8 ppm. Silver, copper, nitrate, sulfate and phosphate ions were undetectable. Overall chemical composition of the water shows that the water is kept in standard condition recommended for safety storage. However, the presence of gamma activity of Cs-137 (average value of 138 Bq/l) indicates a slight leak of the spent fuel. (author)

  5. Models for Pooled Time-Series Cross-Section Data

    Directory of Open Access Journals (Sweden)

    Lawrence E Raffalovich

    2015-07-01

    Full Text Available Several models are available for the analysis of pooled time-series cross-section (TSCS data, defined as “repeated observations on fixed units” (Beck and Katz 1995. In this paper, we run the following models: (1 a completely pooled model, (2 fixed effects models, and (3 multi-level/hierarchical linear models. To illustrate these models, we use a Generalized Least Squares (GLS estimator with cross-section weights and panel-corrected standard errors (with EViews 8 on the cross-national homicide trends data of forty countries from 1950 to 2005, which we source from published research (Messner et al. 2011. We describe and discuss the similarities and differences between the models, and what information each can contribute to help answer substantive research questions. We conclude with a discussion of how the models we present may help to mitigate validity threats inherent in pooled time-series cross-section data analysis.

  6. Loss of spent fuel pool cooling PRA: Model and results

    International Nuclear Information System (INIS)

    Siu, N.; Khericha, S.; Conroy, S.; Beck, S.; Blackman, H.

    1996-09-01

    This letter report documents models for quantifying the likelihood of loss of spent fuel pool cooling; models for identifying post-boiling scenarios that lead to core damage; qualitative and quantitative results generated for a selected plant that account for plant design and operational practices; a comparison of these results and those generated from earlier studies; and a review of available data on spent fuel pool accidents. The results of this study show that for a representative two-unit boiling water reactor, the annual probability of spent fuel pool boiling is 5 x 10 -5 and the annual probability of flooding associated with loss of spent fuel pool cooling scenarios is 1 x 10 -3 . Qualitative arguments are provided to show that the likelihood of core damage due to spent fuel pool boiling accidents is low for most US commercial nuclear power plants. It is also shown that, depending on the design characteristics of a given plant, the likelihood of either: (a) core damage due to spent fuel pool-associated flooding, or (b) spent fuel damage due to pool dryout, may not be negligible

  7. Frontiers in Atmospheric Chemistry Modelling

    Science.gov (United States)

    Colette, Augustin; Bessagnet, Bertrand; Meleux, Frederik; Rouïl, Laurence

    2013-04-01

    The first pan-European kilometre-scale atmospheric chemistry simulation is introduced. The continental-scale air pollution episode of January 2009 is modelled with the CHIMERE offline chemistry-transport model with a massive grid of 2 million horizontal points, performed on 2000 CPU of a high performance computing system hosted by the Research and Technology Computing Center at the French Alternative Energies and Atomic Energy Commission (CCRT/CEA). Besides the technical challenge, which demonstrated the robustness of the selected air quality model, we discuss the added value in terms of air pollution modelling and decision support. The comparison with in-situ observations shows that model biases are significantly improved despite some spurious added spatial variability attributed to shortcomings in the emission downscaling process and coarse resolution of the meteorological fields. The increased spatial resolution is clearly beneficial for the detection of exceedances and exposure modelling. We reveal small scale air pollution patterns that highlight the contribution of city plumes to background air pollution levels. Up to a factor 5 underestimation of the fraction of population exposed to detrimental levels of pollution can be obtained with a coarse simulation if subgrid scale correction such as urban increments are ignored. This experiment opens new perspectives for environmental decision making. After two decades of efforts to reduce air pollutant emissions across Europe, the challenge is now to find the optimal trade-off between national and local air quality management strategies. While the first approach is based on sectoral strategies and energy policies, the later builds upon new alternatives such as urban development. The strategies, the decision pathways and the involvement of individual citizen differ, and a compromise based on cost and efficiency must be found. We illustrated how high performance computing in atmospheric science can contribute to this

  8. Modelling the chemistry of iodine

    International Nuclear Information System (INIS)

    Paquette, J.

    1989-01-01

    We have assembled a kinetic model, based on elementary chemical reactions, that describes the chemical behaviour of iodine in aqueous solution as a function of time and various parameters such as pH, concentration and radiation field. The model is conceptually divided into six section: aqueous iodine chemistry, aqueous organic iodide chemistry, water radiolysis, radiolysis of iodine solutions, radiolysis of organic iodide solutions and mass transfer. The model indicates that, in the absence of a radiation field, the rate of production of volatile iodine species is controlled by the rate of oxidation of the iodide ion. The volatile iodine species are dominated by organic iodides if organic impurities are present. The single most important parameter controlling iodine volatility is the pH of the solution; high pH values tend to minimize iodine volatility. In the presence of a radiation field, the volatility of iodine is controlled by the radiation-induced oxidation of the iodide ion. Again, iodine volatility is dominated by organic iodides if organic impurities are present. High pH values minimize iodine volatility. A sensitivity analysis has been performed on some sections of the model to identify reactions to which the volatility of iodine is most sensitive. In the absence of a radiation field, the volatility is most sensitive, first, to the rate of oxidation of the iodide ion, and, second, to the rate of mass transfer of volatile species between the aqueous and the gaseous phases. This approach should be useful in identifying reactions for which accurate rate constants are required and in decreasing the complexity of the model. 37 refs

  9. Data assimilation in atmospheric chemistry models: current status and future prospects for coupled chemistry meteorology models

    OpenAIRE

    M. Bocquet; H. Elbern; H. Eskes; M. Hirtl; R. Žabkar; G. R. Carmichael; J. Flemming; A. Inness; M. Pagowski; J. L. Pérez Camaño; P. E. Saide; R. San Jose; M. Sofiev; J. Vira; A. Baklanov

    2015-01-01

    Data assimilation is used in atmospheric chemistry models to improve air quality forecasts, construct re-analyses of three-dimensional chemical (including aerosol) concentrations and perform inverse modeling of input variables or model parameters (e.g., emissions). Coupled chemistry meteorology models (CCMM) are atmospheric chemistry models that simulate meteorological processes and chemical transformations jointly. They offer the possibility to assimilate both meteorologica...

  10. Sulfur redox chemistry governs diurnal antimony and arsenic cycles at Champagne Pool, Waiotapu, New Zealand

    Science.gov (United States)

    Ullrich, Maria K.; Pope, James G.; Seward, Terry M.; Wilson, Nathaniel; Planer-Friedrich, Britta

    2013-07-01

    Champagne Pool, a sulfidic hot spring in New Zealand, exhibits distinct diurnal variations in antimony (Sb) and arsenic (As) concentrations, with daytime high and night-time low concentrations. To identify the underlying mobilization mechanisms, five sites along the drainage channel of Champagne Pool were sampled every 2 h during a 24 h period. Temporal variations in elemental concentrations and Sb, As, and sulfur (S) speciation were monitored in the discharging fluid. Total trace element concentrations in filtered and unfiltered samples were analyzed using ICP-MS, and Sb, As and S species were determined by IC-ICP-MS. Sulfur speciation in the drainage channel was dominated by thiosulfate and sulfide at night, while sulfate dominated during the day. The distinct diurnal changes suggest that the transformations are caused by phototrophic sulfur-oxidizing bacteria. These bacteria metabolize thiosulfate and sulfide in daylight to form sulfate and, as suggested by modeling with PhreeqC, elemental sulfur. Sulfide consumption during the day results in undersaturation of antimony sulfides, which triggers the additional release of dissolved Sb. For As, diurnal cycles were much more pronounced in speciation than in total concentrations, with di- and trithioarsenate forming at night due to excess sulfide, and monothioarsenate forming from arsenite and elemental sulfur during the day. Sulfur speciation was thus found to control Sb and As in terms of both solubility and speciation.

  11. CFD modeling of pool swell during large break LOCA

    International Nuclear Information System (INIS)

    Yan, Jin; Bolger, Francis; Li, Guangjun; Mintz, Saul; Pappone, Daniel

    2009-01-01

    GE had conducted a series of one-third scale three-vent air tests in support the horizontal vent pressure suppression system used in Mark III containment design for General Electric BWR plants. During the test, the air-water interface has been tracked by conductivity probes. There are many pressure monitors inside the test rig. The purpose of the test was to provide a basis for the pool swell load definition for the Mark III containment. In this paper, a transient 3-Dimensional CFD model of the one-third scale Mark III suppression pool swell process is constructed. The Volume of Fluid (VOF) multiphase model is used to explicitly track the interface between the water liquid and the air. The CFD results such as flow velocity, pressure, interface locations are compared to those from the test. Through the comparisons, a technical approach to numerically model the pool swell phenomenon is established and benchmarked. (author)

  12. Swimming pools as heat sinks for air conditioners: Model design and experimental validation for natural thermal behavior of the pool

    Energy Technology Data Exchange (ETDEWEB)

    Woolley, Jonathan; Harrington, Curtis; Modera, Mark [University of California Davis, Western Cooling Efficiency Center, 1450 Drew Avenue, Suite 100, Davis, CA 95618 (United States)

    2011-01-15

    Swimming pools as thermal sinks for air conditioners could save approximately 40% on peak cooling power and 30% of overall cooling energy, compared to standard residential air conditioning. Heat dissipation from pools in semi-arid climates with large diurnal temperature shifts is such that pool heating and space cooling may occur concurrently; in which case heat rejected from cooling equipment could directly displace pool heating energy, while also improving space cooling efficiency. The performance of such a system relies on the natural temperature regulation of swimming pools governed by evaporative and convective heat exchange with the air, radiative heat exchange with the sky, and conductive heat exchange with the ground. This paper describes and validates a model that uses meteorological data to accurately predict the hourly temperature of a swimming pool to within 1.1 C maximum error over the period of observation. A thorough review of literature guided our choice of the most appropriate set of equations to describe the natural mass and energy exchange between a swimming pool and the environment. Monitoring of a pool in Davis, CA, was used to confirm the resulting simulations. Comparison of predicted and observed pool temperature for all hours over a 56 day experimental period shows an R-squared relatedness of 0.967. (author)

  13. Modeling of air toxics from hydrocarbon pool fires

    International Nuclear Information System (INIS)

    Harvey, K.A.; Aydil, M.L.; Barone, J.B.

    1996-01-01

    While there is guidance for estimating the radiation hazards of fires (ARCHIE), there is little guidance on modeling the dispersion of hazardous materials from fires. The objective of this paper is to provide a review of the methodology used for modeling the impacts of liquid hydrocarbon pool fires. The required input variables for modeling of hydrocarbon pool fires include emission strength, emission duration, and dispersion characteristics. Methods for predicting the products of combustion including the use of literature values, test data, and thermodynamic equilibrium calculations are discussed. The use of energy balances coupled to radiative heat transfer calculations are presented as a method for determining flame temperature. Fire modeling literature is reviewed in order to determine other source release variables such as mass burn rate and duration and flame geometry

  14. Mathematical modelling and simulation of the thermal performance of a solar heated indoor swimming pool

    OpenAIRE

    Mančić Marko V.; Živković Dragoljub S.; Milosavljević Peđa M.; Todorović Milena N.

    2014-01-01

    Buildings with indoor swimming pools have a large energy footprint. The source of major energy loss is the swimming pool hall where air humidity is increased by evaporation from the pool water surface. This increases energy consumption for heating and ventilation of the pool hall, fresh water supply loss and heat demand for pool water heating. In this paper, a mathematical model of the swimming pool was made to assess energy demands of an indoor swimming po...

  15. Cash pooling

    OpenAIRE

    Lozovaya, Karina

    2009-01-01

    This work makes a mention of cash management. At next chapter describes two most known theoretical models of cash management -- Baumol Model and Miller-Orr Model. Principal part of work is about cash pooling, types of cash pooling, cash pooling at Czech Republic and influence of cash pooling over accounting and taxes.

  16. Predictive Modeling in Actinide Chemistry and Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-16

    These are slides from a presentation on predictive modeling in actinide chemistry and catalysis. The following topics are covered in these slides: Structures, bonding, and reactivity (bonding can be quantified by optical probes and theory, and electronic structures and reaction mechanisms of actinide complexes); Magnetic resonance properties (transition metal catalysts with multi-nuclear centers, and NMR/EPR parameters); Moving to more complex systems (surface chemistry of nanomaterials, and interactions of ligands with nanoparticles); Path forward and conclusions.

  17. Modeling vertical loads in pools resulting from fluid injection

    International Nuclear Information System (INIS)

    Lai, W.; McCauley, E.W.

    1978-01-01

    Table-top model experiments were performed to investigate pressure suppression pool dynamics effects due to a postulated loss-of-coolant accident (LOCA) for the Peachbottom Mark I boiling water reactor containment system. The results guided subsequent conduct of experiments in the 1 / 5 -scale facility and provided new insight into the vertical load function (VLF). Model experiments show an oscillatory VLF with the download typically double-spiked followed by a more gradual sinusoidal upload. The load function contains a high frequency oscillation superimposed on a low frequency one; evidence from measurements indicates that the oscillations are initiated by fluid dynamics phenomena

  18. Chemistry Teachers' Knowledge and Application of Models

    Science.gov (United States)

    Wang, Zuhao; Chi, Shaohui; Hu, Kaiyan; Chen, Wenting

    2014-01-01

    Teachers' knowledge and application of model play an important role in students' development of modeling ability and scientific literacy. In this study, we investigated Chinese chemistry teachers' knowledge and application of models. Data were collected through test questionnaire and analyzed quantitatively and qualitatively. The result indicated…

  19. Modeling the atmospheric chemistry of TICs

    Science.gov (United States)

    Henley, Michael V.; Burns, Douglas S.; Chynwat, Veeradej; Moore, William; Plitz, Angela; Rottmann, Shawn; Hearn, John

    2009-05-01

    An atmospheric chemistry model that describes the behavior and disposition of environmentally hazardous compounds discharged into the atmosphere was coupled with the transport and diffusion model, SCIPUFF. The atmospheric chemistry model was developed by reducing a detailed atmospheric chemistry mechanism to a simple empirical effective degradation rate term (keff) that is a function of important meteorological parameters such as solar flux, temperature, and cloud cover. Empirically derived keff functions that describe the degradation of target toxic industrial chemicals (TICs) were derived by statistically analyzing data generated from the detailed chemistry mechanism run over a wide range of (typical) atmospheric conditions. To assess and identify areas to improve the developed atmospheric chemistry model, sensitivity and uncertainty analyses were performed to (1) quantify the sensitivity of the model output (TIC concentrations) with respect to changes in the input parameters and (2) improve, where necessary, the quality of the input data based on sensitivity results. The model predictions were evaluated against experimental data. Chamber data were used to remove the complexities of dispersion in the atmosphere.

  20. Modelling of decay heat removal using large water pools

    International Nuclear Information System (INIS)

    Munther, R.; Raussi, P.; Kalli, H.

    1992-01-01

    The main task for investigating of passive safety systems typical for ALWRs (Advanced Light Water Reactors) has been reviewing decay heat removal systems. The reference system for calculations has been represented in Hitachi's SBWR-concept. The calculations for energy transfer to the suppression pool were made using two different fluid mechanics codes, namely FIDAP and PHOENICS. FIDAP is based on finite element methodology and PHOENICS uses finite differences. The reason choosing these codes has been to compare their modelling and calculating abilities. The thermal stratification behaviour and the natural circulation was modelled with several turbulent flow models. Also, energy transport to the suppression pool was calculated for laminar flow conditions. These calculations required a large amount of computer resources and so the CRAY-supercomputer of the state computing centre was used. The results of the calculations indicated that the capabilities of these codes for modelling the turbulent flow regime are limited. Output from these codes should be considered carefully, and whenever possible, experimentally determined parameters should be used as input to enhance the code reliability. (orig.). (31 refs., 21 figs., 3 tabs.)

  1. Stratospheric General Circulation with Chemistry Model (SGCCM)

    Science.gov (United States)

    Rood, Richard B.; Douglass, Anne R.; Geller, Marvin A.; Kaye, Jack A.; Nielsen, J. Eric; Rosenfield, Joan E.; Stolarski, Richard S.

    1990-01-01

    In the past two years constituent transport and chemistry experiments have been performed using both simple single constituent models and more complex reservoir species models. Winds for these experiments have been taken from the data assimilation effort, Stratospheric Data Analysis System (STRATAN).

  2. Modeling studies of the Indo-Pacific warm pool

    International Nuclear Information System (INIS)

    Barnett, T.P.; Schneider N.; Tyree, M.; Ritchie, J.; Ramanathan, V.; Sherwood, S.; Zhang, G.; Flatau, M.

    1994-01-01

    A wide variety of modeling studies are being conducted, aimed at understanding the interactions of clouds, radiation, and the ocean in the region of the Indo-Pacific warm pool, the flywheel of the global climate system. These studies are designed to understand the important physical processes operating in the ocean and atmosphere in the region. A stand alone Atmospheric GCM, forced by observed sea surface temperature, has been used for several purposes. One study with the AGCM shows the high sensitivity of the tropical circulation to variations in mid- to high-level clouds. A stand-alone ocean general circulation model (OGCM) is being used to study the relative role of shortwave radiation changes in the buoyancy flux forcing of the upper ocean. Complete studies of the warm pool can only be conducted with a full coupled ocean/atmosphere model. The latest version of the Hamburg CGCM produces realistic simulations of the ocean/atmosphere system in the Indo-Pacific without use of a flux correction scheme

  3. GEOS-5 Chemistry Transport Model User's Guide

    Science.gov (United States)

    Kouatchou, J.; Molod, A.; Nielsen, J. E.; Auer, B.; Putman, W.; Clune, T.

    2015-01-01

    The Goddard Earth Observing System version 5 (GEOS-5) General Circulation Model (GCM) makes use of the Earth System Modeling Framework (ESMF) to enable model configurations with many functions. One of the options of the GEOS-5 GCM is the GEOS-5 Chemistry Transport Model (GEOS-5 CTM), which is an offline simulation of chemistry and constituent transport driven by a specified meteorology and other model output fields. This document describes the basic components of the GEOS-5 CTM, and is a user's guide on to how to obtain and run simulations on the NCCS Discover platform. In addition, we provide information on how to change the model configuration input files to meet users' needs.

  4. Status of research and modelling of water-pool scrubbing

    International Nuclear Information System (INIS)

    Ramsdale, S.A.; Bamford, G.J.; Fishwick, S.; Starkie, H.C.

    1992-11-01

    A critical review has been performed of the modelling and experimental data on aerosol and vapour retention in water pools. This involved the systematic comparison of available computer codes, and the selection of the most suitable code for further improvement and future inclusion in the Ester code. Busca was the code selected, and has now been extended to model the condensation of steam onto aerosol particles, taking into account curvature and solute effects. It has also been extended to treat the enhanced rise velocity of swarms of bubbles. Busca was then validated against the best available experimental data, namely data from ACE Phase A and the EPRI experiments. Agreement of the code with experiments was generally very satisfactory

  5. An auction game model for pool-based electricity markets

    International Nuclear Information System (INIS)

    Gan, Deqiang; Wang, Jianquan; Bourcier, Donald V.

    2005-01-01

    A single-period auction game model for analyzing strategic behavior in pool-based electricity markets is introduced in the paper. We study the Nash equilibrium in a pure strategy sense of such games. First an equilibrium existence lemma is proved. Equilibrium characterization under tight capacity constraints is provided. Then it is demonstrated that an auction game does not possess a pure strategy Nash equilibrium under a wide range of market conditions. The paper provides a characterization of equilibrium under weak capacity constraints. We apply the introduced results to analyze market power indices presented in our earlier work and in related reports. Applications to actual market analysis, as well as limitations of the introduced model are provided. (author)

  6. Dilution physics modeling: Dissolution/precipitation chemistry

    International Nuclear Information System (INIS)

    Onishi, Y.; Reid, H.C.; Trent, D.S.

    1995-09-01

    This report documents progress made to date on integrating dilution/precipitation chemistry and new physical models into the TEMPEST thermal-hydraulics computer code. Implementation of dissolution/precipitation chemistry models is necessary for predicting nonhomogeneous, time-dependent, physical/chemical behavior of tank wastes with and without a variety of possible engineered remediation and mitigation activities. Such behavior includes chemical reactions, gas retention, solids resuspension, solids dissolution and generation, solids settling/rising, and convective motion of physical and chemical species. Thus this model development is important from the standpoint of predicting the consequences of various engineered activities, such as mitigation by dilution, retrieval, or pretreatment, that can affect safe operations. The integration of a dissolution/precipitation chemistry module allows the various phase species concentrations to enter into the physical calculations that affect the TEMPEST hydrodynamic flow calculations. The yield strength model of non-Newtonian sludge correlates yield to a power function of solids concentration. Likewise, shear stress is concentration-dependent, and the dissolution/precipitation chemistry calculations develop the species concentration evolution that produces fluid flow resistance changes. Dilution of waste with pure water, molar concentrations of sodium hydroxide, and other chemical streams can be analyzed for the reactive species changes and hydrodynamic flow characteristics

  7. Mathematical modelling and simulation of the thermal performance of a solar heated indoor swimming pool

    Directory of Open Access Journals (Sweden)

    Mančić Marko V.

    2014-01-01

    Full Text Available Buildings with indoor swimming pools have a large energy footprint. The source of major energy loss is the swimming pool hall where air humidity is increased by evaporation from the pool water surface. This increases energy consumption for heating and ventilation of the pool hall, fresh water supply loss and heat demand for pool water heating. In this paper, a mathematical model of the swimming pool was made to assess energy demands of an indoor swimming pool building. The mathematical model of the swimming pool is used with the created multi-zone building model in TRNSYS software to determine pool hall energy demand and pool losses. Energy loss for pool water and pool hall heating and ventilation are analyzed for different target pool water and air temperatures. The simulation showed that pool water heating accounts for around 22%, whereas heating and ventilation of the pool hall for around 60% of the total pool hall heat demand. With a change of preset controller air and water temperatures in simulations, evaporation loss was in the range 46-54% of the total pool losses. A solar thermal sanitary hot water system was modelled and simulated to analyze it's potential for energy savings of the presented demand side model. The simulation showed that up to 87% of water heating demands could be met by the solar thermal system, while avoiding stagnation. [Projekat Ministarstva nauke Republike Srbije, br. III 42006: Research and development of energy and environmentally highly effective polygeneration systems based on using renewable energy sources

  8. Chemistry models in the Victoria code

    International Nuclear Information System (INIS)

    Grimley, A.J. III

    1988-01-01

    The VICTORIA Computer code consists of the fission product release and chemistry models for the MELPROG severe accident analysis code. The chemistry models in VICTORIA are used to treat multi-phase interactions in four separate physical regions: fuel grains, gap/open porosity/clad, coolant/aerosols, and structure surfaces. The physical and chemical environment of each region is very different from the others and different models are required for each. The common thread in the modelling is the use of a chemical equilibrium assumption. The validity of this assumption along with a description of the various physical constraints applicable to each region will be discussed. The models that result from the assumptions and constraints will be presented along with samples of calculations in each region

  9. Thermophysical modeling of volatile fission product release from a debris pool

    International Nuclear Information System (INIS)

    Yun, J. I.; Suh, K. Y.; Kang, C. S.

    1999-01-01

    A model is described for fission product release from the debris pool in the lower plenum of the reactor pressure vessel. In the pool, turbulent natural convection flow is formed due to homogeneous internal heat generation. Using the best-known correlations, heat transfer at the curved bottom and the top of the pool may be calculated. Volatile fission product gases in the pool nucleate and diffuse to bubbles. Both the homogeneous nucleation and heterogeneous nucleation are considered. The bubble nucleation, growth, coalescence and loss due to rise is modeled pursuant to bubble dynamics. If the pressure and temperature of the pool are very high, homogeneous nucleation that accounts for effect of decrease in the pool pressure can occur. The effect of the bubble-to-pool interfacial tension and the pool pressure on the nucleation rate is investigated in this work

  10. Representation of a common 3-pool compartment model for N turnover of ruminants

    International Nuclear Information System (INIS)

    Ulbrich, M.

    1989-01-01

    On the basis of an existing 3-pool compartment model for the N turnover of lactating ruminants a method was elaborated for N turnover determination in non-lactating ruminants by measuring the 15 N frequency in NPN pool and without experimental measurements of the 15 N frequency in the amino acid pool

  11. Hitch code capabilities for modeling AVT chemistry

    International Nuclear Information System (INIS)

    Leibovitz, J.

    1985-01-01

    Several types of corrosion have damaged alloy 600 tubing in the secondary side of steam generators. The types of corrosion include wastage, denting, intergranular attack, stress corrosion, erosion-corrosion, etc. The environments which cause attack may originate from leaks of cooling water into the condensate, etc. When the contaminated feedwater is pumped into the generator, the impurities may concentrate first 200 to 400 fold in the bulk water, depending on the blowdown, and then further to saturation and dryness in heated tube support plate crevices. Characterization of local solution chemistries is the first step to predict and correct the type of corrosion that can occur. The pH is of particular importance because it is a major factor governing the rate of corrosion reactions. The pH of a solution at high temperature is not the same as the ambient temperature, since ionic dissociation constants, solubility and solubility products, activity coefficients, etc., all change with temperature. Because the high temperature chemistry of such solutions is not readily characterized experimentally, modeling techniques were developed under EPRI sponsorship to calculate the high temperature chemistry of the relevant solutions. In many cases, the effects of cooling water impurities on steam generator water chemistry with all volatile treatment (AVT), upon concentration by boiling, and in particular the resulting acid or base concentration can be calculated by a simple code, the HITCH code, which is very easy to use. The scope and applicability of the HITCH code are summarized

  12. Teaching Chemistry with Electron Density Models

    Science.gov (United States)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  13. Modelling neutral and plasma chemistry with DSMC

    International Nuclear Information System (INIS)

    Bartel, Timothy J.

    2003-01-01

    The Direct Simulation Monte Carlo (DSMC) method is a powerful method for modelling chemically reacting flows. It is a statistical method which simulates the Boltzmann equation by interacting computational particles which represent a large number of a single species type. A statistical problem will occur when trace concentrations are required to be accurately modelled; the traditional strategy is to use more computational particles per cell or simply obtain lower statistics and thus have higher uncertainty for the trace concentrations. A new method, cell based chemistry (CBC), based on an integral balancing concept, allows all chemistry, including trace reactions, to be efficiently modelled in the framework of DSMC. This strategy first separates the collision phase from the reacting phase. Then a strategy is presented which conserves both the collision and reaction frequencies in a consistent manner. The illustrative problem is a chemically reacting glow discharge plasma; the ion concentrations typically are at a 0.1% mole fraction but dominant the physical mechanism of the system. Comparisons will be made to a chlorine plasma in a Gaseous Electronics Conference (GEC) reference cell with an inductive coil at approximately 20 mtorr system pressure

  14. BWR MARK I pressure suppression pool mixing and stratification analysis using GOTHIC lumped parameter modeling methodology

    International Nuclear Information System (INIS)

    Ozdemir, Ozkan Emre; George, Thomas L.

    2015-01-01

    As a part of the GOTHIC (GOTHIC incorporates technology developed for the electric power industry under the sponsorship of EPRI.) Fukushima Technical Evaluation project (EPRI, 2014a, b, 2015), GOTHIC (EPRI, 2014c) has been benchmarked against test data for pool stratification (EPRI, 2014a, b, Ozdemir and George, 2013). These tests confirmed GOTHIC’s ability to simulate pool mixing and stratification under a variety of anticipated suppression pool operating conditions. The multidimensional modeling requires long simulation times for events that may occur over a period of hours or days. For these scenarios a lumped model of the pressure suppression chamber is desirable to maintain reasonable simulation times. However, a lumped model for the pool is not able to predict the effects of pool stratification that can influence the overall containment response. The main objective of this work is on the development of a correlation that can be used to estimate pool mixing and stratification effects in a lumped modeling approach. A simplified lumped GOTHIC model that includes a two zone model for the suppression pool with controlled circulation between the upper and lower zones was constructed. A pump and associated flow connections are included to provide mixing between the upper and lower pool volumes. Using numerically generated data from a multidimensional GOTHIC model for the suppression pool, a correlation was developed for the mixing rate between the upper and lower pool volumes in a two-zone, lumped model. The mixing rate depends on the pool subcooling, the steam injection rate and the injection depth

  15. Sodium/water pool-deposit bed model of the CONACS code

    International Nuclear Information System (INIS)

    Peak, R.D.

    1983-01-01

    A new Pool-Bed model of the CONACS (Containment Analysis Code System) code represents a major advance over the pool models of other containment analysis code (NABE code of France, CEDAN code of Japan and CACECO and CONTAIN codes of the United States). This new model advances pool-bed modeling because of the number of significant materials and processes which are included with appropriate rigor. This CONACS pool-bed model maintains material balances for eight chemical species (C, H 2 O, Na, NaH, Na 2 O, Na 2 O 2 , Na 2 CO 3 and NaOH) that collect in the stationary liquid pool on the floor and in the desposit bed on the elevated shelf of the standard CONACS analysis cell

  16. Molten pool-lower head integrity. Heat transfer models including advanced numerical simulations (DNS)

    International Nuclear Information System (INIS)

    Seiler, J.M.; Bonnet, J.M.; Bernaz, L.

    2001-01-01

    Extensive studies have been performed to investigate the heat transfer within a molten corium pool (homogeneous, stratified and with miscibility gap): Synthesis of heat transfer correlations in molten pool (homogeneous and stratified), Focusing effect in stratified metal layer, DNS analysis of Rayleigh Benard instabilities at the top boundary; interpretation of the different convection regimes and exponents affecting the Rayleigh number in the heat transfer correlations, Molten pool model for corium presenting a miscibility gap. Condition for de-stratification. (authors)

  17. Molten pool-lower head integrity. Heat transfer models including advanced numerical simulations (DNS)

    Energy Technology Data Exchange (ETDEWEB)

    Seiler, J.M.; Bonnet, J.M.; Bernaz, L. [CEA Grenoble (France)

    2001-07-01

    Extensive studies have been performed to investigate the heat transfer within a molten corium pool (homogeneous, stratified and with miscibility gap): Synthesis of heat transfer correlations in molten pool (homogeneous and stratified), Focusing effect in stratified metal layer, DNS analysis of Rayleigh Benard instabilities at the top boundary; interpretation of the different convection regimes and exponents affecting the Rayleigh number in the heat transfer correlations, Molten pool model for corium presenting a miscibility gap. Condition for de-stratification. (authors)

  18. Validation of SPARC, a suppression pool aerosol capture model

    International Nuclear Information System (INIS)

    Owczarski, P.C.; Winegardner, W.K.

    1985-09-01

    A study of the potential for atmospheric release in hypothetical severe core melt accidents in BWRs with suppression pools was recently completed using a prototype of the SPARC code. The process of validating SPARC using an experimental data base is the concern of this paper

  19. Mark II pressure suppression containment systems: an analytical model of the pool swell phenomenon

    International Nuclear Information System (INIS)

    Ernst, R.J.; Ward, M.G.

    1976-12-01

    A one-dimensional pool swell model of the dynamic and thermodynamic conditions in the suppression chamber following a postulated loss-of-coolant accident (LOCA) is described. The pool swell phenomena is approximated by a constant thickness water slug, which is accelerated upward by the difference between the air bubble pressure acting below the pool and the wetwell air space pressure acting above the pool surface. The transient bubble pressure is computed using the known drywell pressure history and a quasi-steady compressible vent flow model. Comparisons of model predictions with pool swell experimental data are favorable and show the model is based on a conservative interpretation of the physical phenomena involved

  20. Design report on SCDAP/RELAP5 model improvements - debris bed and molten pool behavior

    International Nuclear Information System (INIS)

    Allison, C.M.; Rempe, J.L.; Chavez, S.A.

    1994-11-01

    The SCDAP/RELAP5/MOD3 computer code is designed to describe the overall reactor coolant system thermal-hydraulic response, core damage progression, and in combination with VICTORIA, fission product release and transport during severe accidents. Improvements for existing debris bed and molten pool models in the SCDAP/RELAP5/MOD3.1 code are described in this report. Model improvements to address (a) debris bed formation, heating, and melting; (b) molten pool formation and growth; and (c) molten pool crust failure are discussed. Relevant data, existing models, proposed modeling changes, and the anticipated impact of the changes are discussed. Recommendations for the assessment of improved models are provided

  1. Developments in modelling of thermal radiation from pool and jet fires

    NARCIS (Netherlands)

    Boot, H.

    2016-01-01

    In the past decades, the standard approach in the modelling of consequences of pool and jet fires would be to describe these fires as tilted cylindrical shaped radiating flame surfaces, having a specific SEP (Surface Emissive Power). Some fine tuning on pool fires has been done by Rew and Hulbert in

  2. Mathematical model development of heat and mass exchange processes in the outdoor swimming pool

    Directory of Open Access Journals (Sweden)

    M. V. Shaptala

    2014-12-01

    Full Text Available Purpose. Currently exploitation of outdoor swimming pools is often not cost-effective and, despite of their relevance, such pools are closed in large quantities. At this time there is no the whole mathematical model which would allow assessing qualitatively the effect of energy-saving measures. The aim of this work is to develop a mathematical model of heat and mass exchange processes for calculating basic heat and mass losses that occur during its exploitation. Methodology. The method for determination of heat and mass loses based on the theory of similarity criteria equations is used. Findings. The main types of heat and mass losses of outdoor pool were analyzed. The most significant types were allocated and mathematically described. Namely: by evaporation of water from the surface of the pool, by natural and forced convection, by radiation to the environment, heat consumption for water heating. Originality. The mathematical model of heat and mass exchange process of the outdoor swimming pool was developed, which allows calculating the basic heat and mass loses that occur during its exploitation. Practical value. The method of determining heat and mass loses of outdoor swimming pool as a software system was developed and implemented. It is based on the mathematical model proposed by the authors. This method can be used for the conceptual design of energy-efficient structures of outdoor pools, to assess their use of energy-intensive and selecting the optimum energy-saving measures. A further step in research in this area is the experimental validation of the method of calculation of heat losses in outdoor swimming pools with its use as an example the pool of Dnipropetrovsk National University of Railway Transport named after Academician V. Lazaryan. The outdoor pool, with water heating- up from the boiler room of the university, is operated year-round.

  3. Measurement of laser welding pool geometry using a closed convex active contour model

    International Nuclear Information System (INIS)

    Zheng, Rui; Zhang, Pu; Duan, Aiqing; Xiao, Peng

    2014-01-01

    The purpose of this study was to develop a computer vision method to measure geometric parameters of the weld pool in a deep penetration CO 2 laser welding system. Accurate measurement was achieved by removing a huge amount of interference caused by spatter, arc light and plasma to extract the true weld pool contour. This paper introduces a closed convex active contour (CCAC) model derived from the active contour model (snake model), which is a more robust high-level vision method than the traditional low-level vision methods. We made an improvement by integrating an active contour with the information that the weld pool contour is almost a closed convex curve. An effective thresholding method and an improved greedy algorithm are also given to complement the CCAC model. These influences can be effectively removed by using the CCAC model to acquire and measure the weld pool contour accurately and relatively fast. (paper)

  4. A scale model to evaluate water evaporation from indoor swimming pools

    Energy Technology Data Exchange (ETDEWEB)

    Asdrubali, F. [Department of Industrial Engineering, University of Perugia, Via G. Duranti 67, 06125 Perugia (Italy)

    2009-03-15

    The evaluation of water evaporation from indoor swimming pools is a topic of considerable practical interest, since evaporation may cause the highest energy consumption of the pool plant. A purposely designed experimental apparatus was used to measure the water evaporation rate from a pool scale model inserted into a climatic chamber to control environmental conditions. The experimental data were obtained varying various parameters such as water temperature, air temperature, relative humidity and air velocity. The results were used to propose a prediction model for water evaporation which was compared to other methods found in the literature, showing a good agreement. (author)

  5. Chemistry of Hot Spring Pool Waters in Calamba and Los Banos and Potential Effect on the Water Quality of Laguna De Bay

    Science.gov (United States)

    Balangue, M. I. R. D.; Pena, M. A. Z.; Siringan, F. P.; Jago-on, K. A. B.; Lloren, R. B.; Taniguchi, M.

    2014-12-01

    Since the Spanish Period (1600s), natural hot spring waters have been harnessed for balneological purposes in the municipalities of Calamba and Los Banos, Laguna, south of Metro Manila. There are at more than a hundred hot spring resorts in Brgy. Pansol, Calamba and Tadlac, Los Banos. These two areas are found at the northern flanks of Mt. Makiling facing Laguna de Bay. This study aims to provide some insights on the physical and chemical characteristics of hot spring resorts and the possible impact on the lake water quality resulting from the disposal of used water. Initial ocular survey of the resorts showed that temperature of the pool water ranges from ambient (>300C) to as high as 500C with an average pool size of 80m3. Water samples were collected from a natural hot spring and pumped well in Los Banos and another pumped well in Pansol to determine the chemistry. The field pH ranges from 6.65 to 6.87 (Pansol springs). Cation analysis revealed that the thermal waters belonged to the Na-K-Cl-HCO3 type with some trace amount of heavy metals. Methods for waste water disposal are either by direct discharge down the drain of the pool or by discharge in the public road canal. Both methods will dump the waste water directly into Laguna de Bay. Taking in consideration the large volume of waste water used especially during the peak season, the effect on the lake water quality would be significant. It is therefore imperative for the environmental authorities in Laguna to regulate and monitor the chemistry of discharges from the pool to protect both the lake water as well as groundwater quality.

  6. Mathematical model development of heat and mass exchange processes in the outdoor swimming pool

    OpenAIRE

    M. V. Shaptala; D. E. Shaptala

    2014-01-01

    Purpose. Currently exploitation of outdoor swimming pools is often not cost-effective and, despite of their relevance, such pools are closed in large quantities. At this time there is no the whole mathematical model which would allow assessing qualitatively the effect of energy-saving measures. The aim of this work is to develop a mathematical model of heat and mass exchange processes for calculating basic heat and mass losses that occur during its exploitation. Methodology. The m...

  7. Identification of Chemistry Learning Problems Viewed From Conceptual Change Model

    OpenAIRE

    Redhana, I. W; Sudria, I. B. N; Hidayat, I; Merta, L. M

    2017-01-01

    This study aimed at describing and explaining chemistry learning problems viewed from conceptual change model and misconceptions of students. The study was qualitative research of case study type conducted in one class of SMAN 1 Singaraja. Subjects of the study were a chemistry teacher and students. Data were obtained through classroom observation, interviews, and conception tests. The chemistry learning problems were grouped based on aspects of necessity, intelligibility, plausibility, and f...

  8. Application of a two-pool model to soil carbon dynamics under elevated CO2.

    Science.gov (United States)

    van Groenigen, Kees Jan; Xia, Jianyang; Osenberg, Craig W; Luo, Yiqi; Hungate, Bruce A

    2015-12-01

    Elevated atmospheric CO2 concentrations increase plant productivity and affect soil microbial communities, with possible consequences for the turnover rate of soil carbon (C) pools and feedbacks to the atmosphere. In a previous analysis (Van Groenigen et al., 2014), we used experimental data to inform a one-pool model and showed that elevated CO2 increases the decomposition rate of soil organic C, negating the storage potential of soil. However, a two-pool soil model can potentially explain patterns of soil C dynamics without invoking effects of CO2 on decomposition rates. To address this issue, we refit our data to a two-pool soil C model. We found that CO2 enrichment increases decomposition rates of both fast and slow C pools. In addition, elevated CO2 decreased the carbon use efficiency of soil microbes (CUE), thereby further reducing soil C storage. These findings are consistent with numerous empirical studies and corroborate the results from our previous analysis. To facilitate understanding of C dynamics, we suggest that empirical and theoretical studies incorporate multiple soil C pools with potentially variable decomposition rates. © 2015 John Wiley & Sons Ltd.

  9. Numerical modelling of inert gas bubble rising in liquid metal pool

    International Nuclear Information System (INIS)

    Pradeep, Arjun; Sharma, Anil Kumar; Ponraju, D.; Nashine, B K.

    2016-01-01

    Two-phase flow finds several applications in safe operation of Sodium-cooled Fast Reactor (SFR). Numerical modelling of bubble rise dynamics in liquid metal pool of SFR is essential for the evaluation of residence time and shape changes, which are of utmost importance for simulating associated heat and mass transfer processes involved in reactor safety. A numerical model has been developed based on OpenFOAM for the evaluation of two-dimensional inert gas bubble rise dynamics in stagnant liquid metal pool. The governing model equations are discretized and solved using the Volume of Fluid based solver available in OpenFOAM with appropriate initial and boundary conditions. The model has been validated with available numerical benchmark results for laminar transient two-phase flow. The model has been used to evaluate velocity and rise trajectory of argon gas bubble with different diameters through a pool of liquid sodium. (author)

  10. Chemistry education based on concepts represented by mental models

    OpenAIRE

    Gibin, Gustavo Bizarria; Ferreira, Luiz Henrique

    2010-01-01

    The current legislation determines that the chemist must have a solid comprehension about chemical concepts. Literature presents the concept of mental model, which is determinant to the learning of phenomena and concepts. This paper presents some mental models that students of the Chemistry course at UFSCar have about chemical concepts. A lot of incoherence was observed in student's mental models, which is an evidence that there are problems in the learning of chemistry education.

  11. A Ball Pool Model to Illustrate Higgs Physics to the Public

    Science.gov (United States)

    Organtini, Giovanni

    2017-01-01

    A simple model is presented to explain Higgs boson physics to the grand public. The model consists of a children's ball pool representing a Universe filled with a certain amount of the Higgs field. The model is suitable for usage as a hands-on tool in scientific exhibits and provides a clear explanation of almost all the aspects of the physics of…

  12. Instructional Model and Thinking Skill in Chemistry Class

    Science.gov (United States)

    Langkudi, H. H.

    2018-02-01

    Chemistry course are considered a difficult lesson for students as evidenced by low learning outcomes on daily tests, mid-semester tests as well as final semester tests. This research intended to investigate the effect of instructional model, thinking skill and the interaction of these variables on students’ achievement in chemistry. Experimental method was applying used 2 x 2 factorial design. The results showed that the use of instructional model with thinking skill influences student’s learning outcomes, so that the chemistry teacher is recommended to pay attention to the learning model, and adjusted to the student’s skill thinking on the chemistry material being taught. The conclusion of this research is that discovery model is suitable for students who have formal thinking skill and conventional model is fit for the students that have concrete thinking skill.

  13. Comparison of Exposure Controls, Item Pool Characteristics, and Population Distributions for CAT Using the Partial Credit Model

    Science.gov (United States)

    Lee, HwaYoung; Dodd, Barbara G.

    2012-01-01

    This study investigated item exposure control procedures under various combinations of item pool characteristics and ability distributions in computerized adaptive testing based on the partial credit model. Three variables were manipulated: item pool characteristics (120 items for each of easy, medium, and hard item pools), two ability…

  14. Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Madronich, Sasha [Univ. Corporation for Atmospheric Research, Boulder, CO (United States)

    2015-12-09

    The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

  15. Mathematical modeling for prediction and optimization of TIG welding pool geometry

    Directory of Open Access Journals (Sweden)

    U. Esme

    2009-04-01

    Full Text Available In this work, nonlinear and multi-objective mathematical models were developed to determine the process parameters corresponding to optimum weld pool geometry. The objectives of the developed mathematical models are to maximize tensile load (TL, penetration (P, area of penetration (AP and/or minimize heat affected zone (HAZ, upper width (UW and upper height (UH depending upon the requirements.

  16. Modeling local chemistry in PWR steam generator crevices

    International Nuclear Information System (INIS)

    Millett, P.J.

    1997-01-01

    Over the past two decades steam generator corrosion damage has been a major cost impact to PWR owners. Crevices and occluded regions create thermal-hydraulic conditions where aggressive impurities can become highly concentrated, promoting localized corrosion of the tubing and support structure materials. The type of corrosion varies depending on the local conditions, with stress corrosion cracking being the phenomenon of most current concern. A major goal of the EPRI research in this area has been to develop models of the concentration process and resulting crevice chemistry conditions. These models may then be used to predict crevice chemistry based on knowledge of bulk chemistry, thereby allowing the operator to control corrosion damage. Rigorous deterministic models have not yet been developed; however, empirical approaches have shown promise and are reflected in current versions of the industry-developed secondary water chemistry guidelines

  17. Validation of effective momentum and heat flux models for stratification and mixing in a water pool

    Energy Technology Data Exchange (ETDEWEB)

    Hua Li; Villanueva, W.; Kudinov, P. [Royal Institute of Technology (KTH), Div. of Nuclear Power Safety, Stockholm (Sweden)

    2013-06-15

    The pressure suppression pool is the most important feature of the pressure suppression system in a Boiling Water Reactor (BWR) that acts primarily as a passive heat sink during a loss of coolant accident (LOCA) or when the reactor is isolated from the main heat sink. The steam injection into the pool through the blowdown pipes can lead to short term dynamic phenomena and long term thermal transient in the pool. The development of thermal stratification or mixing in the pool is a transient phenomenon that can influence the pool's pressure suppression capacity. Different condensation regimes depending on the pool's bulk temperature and steam flow rates determine the onset of thermal stratification or erosion of stratified layers. Previously, we have proposed to model the effect of steam injection on the mixing and stratification with the Effective Heat Source (EHS) and the Effective Momentum Source (EMS) models. The EHS model is used to provide thermal effect of steam injection on the pool, preserving heat and mass balance. The EMS model is used to simulate momentum induced by steam injection in different flow regimes. The EMS model is based on the combination of (i) synthetic jet theory, which predicts effective momentum if amplitude and frequency of flow oscillations in the pipe are given, and (ii) model proposed by Aya and Nariai for prediction of the amplitude and frequency of oscillations at a given pool temperature and steam mass flux. The complete EHS/EMS models only require the steam mass flux, initial pool bulk temperature, and design-specific parameters, to predict thermal stratification and mixing in a pressure suppression pool. In this work we use EHS/EMS models implemented in containment thermal hydraulic code GOTHIC. The PPOOLEX experiments (Lappeenranta University of Technology, Finland) are utilized to (a) quantify errors due to GOTHIC's physical models and numerical schemes, (b) propose necessary improvements in GOTHIC sub-grid scale

  18. Modeling emissions for three-dimensional atmospheric chemistry transport models.

    Science.gov (United States)

    Matthias, Volker; Arndt, Jan A; Aulinger, Armin; Bieser, Johannes; Denier Van Der Gon, Hugo; Kranenburg, Richard; Kuenen, Jeroen; Neumann, Daniel; Pouliot, George; Quante, Markus

    2018-01-24

    Poor air quality is still a threat for human health in many parts of the world. In order to assess measures for emission reductions and improved air quality, three-dimensional atmospheric chemistry transport modeling systems are used in numerous research institutions and public authorities. These models need accurate emission data in appropriate spatial and temporal resolution as input. This paper reviews the most widely used emission inventories on global and regional scale and looks into the methods used to make the inventory data model ready. Shortcomings of using standard temporal profiles for each emission sector are discussed and new methods to improve the spatio-temporal distribution of the emissions are presented. These methods are often neither top-down nor bottom-up approaches but can be seen as hybrid methods that use detailed information about the emission process to derive spatially varying temporal emission profiles. These profiles are subsequently used to distribute bulk emissions like national totals on appropriate grids. The wide area of natural emissions is also summarized and the calculation methods are described. Almost all types of natural emissions depend on meteorological information, which is why they are highly variable in time and space and frequently calculated within the chemistry transport models themselves. The paper closes with an outlook for new ways to improve model ready emission data, for example by using external databases about road traffic flow or satellite data to determine actual land use or leaf area. In a world where emission patterns change rapidly, it seems appropriate to use new types of statistical and observational data to create detailed emission data sets and keep emission inventories up-to-date. Emission data is probably the most important input for chemistry transport model (CTM) systems. It needs to be provided in high temporal and spatial resolution and on a grid that is in agreement with the CTM grid. Simple

  19. Building a Better Applicant Pool--A Case Study of the Use of Predictive Modeling and Market Segmentation to Build and Enroll Better Pools of Students

    Science.gov (United States)

    Herridge, Bart; Heil, Robert

    2003-01-01

    Predictive modeling has been a popular topic in higher education for the last few years. This case study shows an example of an effective use of modeling combined with market segmentation to strategically divide large, unmanageable prospect and inquiry pools and convert them into applicants, and eventually, enrolled students. (Contains 6 tables.)

  20. Parameterization and evaluation of sulfate adsorption in a dynamic soil chemistry model

    International Nuclear Information System (INIS)

    Martinson, Liisa; Alveteg, Mattias; Warfvinge, Per

    2003-01-01

    Including sulfate adsorption improves the dynamic behavior of the SAFE model. - Sulfate adsorption was implemented in the dynamic, multi-layer soil chemistry model SAFE. The process is modeled by an isotherm in which sulfate adsorption is considered to be fully reversible and dependent on sulfate concentration as well as pH in soil solution. The isotherm was parameterized by a site-specific series of simple batch experiments at different pH (3.8-5.0) and sulfate concentration (10-260 μmol l -1 ) levels. Application of the model to the Lake Gaardsjoen roof covered site shows that including sulfate adsorption improves the dynamic behavior of the model and sulfate adsorption and desorption delay acidification and recovery of the soil. The modeled adsorbed pool of sulfate at the site reached a maximum level of 700 mmol/m 2 in the late 1980s, well in line with experimental data

  1. Simulation of Thermal Stratification in BWR Suppression Pools with One Dimensional Modeling Method

    Energy Technology Data Exchange (ETDEWEB)

    Haihua Zhao; Ling Zou; Hongbin Zhang

    2014-01-01

    The suppression pool in a boiling water reactor (BWR) plant not only is the major heat sink within the containment system, but also provides the major emergency cooling water for the reactor core. In several accident scenarios, such as a loss-of-coolant accident and extended station blackout, thermal stratification tends to form in the pool after the initial rapid venting stage. Accurately predicting the pool stratification phenomenon is important because it affects the peak containment pressure; the pool temperature distribution also affects the NPSHa (available net positive suction head) and therefore the performance of the Emergency Core Cooling System and Reactor Core Isolation Cooling System pumps that draw cooling water back to the core. Current safety analysis codes use zero dimensional (0-D) lumped parameter models to calculate the energy and mass balance in the pool; therefore, they have large uncertainties in the prediction of scenarios in which stratification and mixing are important. While three-dimensional (3-D) computational fluid dynamics (CFD) methods can be used to analyze realistic 3-D configurations, these methods normally require very fine grid resolution to resolve thin substructures such as jets and wall boundaries, resulting in a long simulation time. For mixing in stably stratified large enclosures, the BMIX++ code (Berkeley mechanistic MIXing code in C++) has been developed to implement a highly efficient analysis method for stratification where the ambient fluid volume is represented by one-dimensional (1-D) transient partial differential equations and substructures (such as free or wall jets) are modeled with 1-D integral models. This allows very large reductions in computational effort compared to multi-dimensional CFD modeling. One heat-up experiment performed at the Finland POOLEX facility, which was designed to study phenomena relevant to Nordic design BWR suppression pool including thermal stratification and mixing, is used for

  2. An efficient modeling method for thermal stratification simulation in a BWR suppression pool

    Energy Technology Data Exchange (ETDEWEB)

    Haihua Zhao; Ling Zou; Hongbin Zhang; Hua Li; Walter Villanueva; Pavel Kudinov

    2012-09-01

    The suppression pool in a BWR plant not only is the major heat sink within the containment system, but also provides major emergency cooling water for the reactor core. In several accident scenarios, such as LOCA and extended station blackout, thermal stratification tends to form in the pool after the initial rapid venting stage. Accurately predicting the pool stratification phenomenon is important because it affects the peak containment pressure; and the pool temperature distribution also affects the NPSHa (Available Net Positive Suction Head) and therefore the performance of the pump which draws cooling water back to the core. Current safety analysis codes use 0-D lumped parameter methods to calculate the energy and mass balance in the pool and therefore have large uncertainty in prediction of scenarios in which stratification and mixing are important. While 3-D CFD methods can be used to analyze realistic 3D configurations, these methods normally require very fine grid resolution to resolve thin substructures such as jets and wall boundaries, therefore long simulation time. For mixing in stably stratified large enclosures, the BMIX++ code has been developed to implement a highly efficient analysis method for stratification where the ambient fluid volume is represented by 1-D transient partial differential equations and substructures such as free or wall jets are modeled with 1-D integral models. This allows very large reductions in computational effort compared to 3-D CFD modeling. The POOLEX experiments at Finland, which was designed to study phenomena relevant to Nordic design BWR suppression pool including thermal stratification and mixing, are used for validation. GOTHIC lumped parameter models are used to obtain boundary conditions for BMIX++ code and CFD simulations. Comparison between the BMIX++, GOTHIC, and CFD calculations against the POOLEX experimental data is discussed in detail.

  3. Modelling of pressure loads in a pressure suppression pool

    Energy Technology Data Exchange (ETDEWEB)

    Timperi, A.; Chauhan, M.; Paettikangas, T.; Niemi, J. [VTT Technical Research Centre of Finland (Finland)

    2013-06-15

    Rapid collapse of a large steam bubble is analyzed by using CFD and FEM calculations. In addition, a 1D code is written which takes into account the finite condensation rate. The 1D simulations are compared with the PPOOLEX experiment COL-01. By adjusting the condensation rate, the calculated pressure peak near the vent outlet could be made same as in the experiment. Scaling of the measured pressure loads to full-scale is studied by dimensional analyses and by review of the analysis of Sonin (1981). The structural response of containment during chugging is studied by using an FEM of containment with simplified geometry and loading which was created based on experimental data. The results are compared to the case in which desynchronization is absent, and chugging occurs simultaneously in every vent pipe. The desynchronized loading is created by giving random initiation times for chugs out of distribution corresponding to the desynchronization time presented by Kukita and Namatame (1985). CFD simulations of the PPOOLEX experiment MIX-03 were performed. In the experiment, clear chugging behavior was observed. In the simulation, the interphasial surface was much more stable and oscillation occurred at a higher frequency than in the experiment. The differences are likely caused by the turbulence model and too coarse numerical mesh, which causes numerical diffusion. (Author)

  4. Modelling of pressure loads in a pressure suppression pool

    International Nuclear Information System (INIS)

    Timperi, A.; Chauhan, M.; Paettikangas, T.; Niemi, J.

    2013-06-01

    Rapid collapse of a large steam bubble is analyzed by using CFD and FEM calculations. In addition, a 1D code is written which takes into account the finite condensation rate. The 1D simulations are compared with the PPOOLEX experiment COL-01. By adjusting the condensation rate, the calculated pressure peak near the vent outlet could be made same as in the experiment. Scaling of the measured pressure loads to full-scale is studied by dimensional analyses and by review of the analysis of Sonin (1981). The structural response of containment during chugging is studied by using an FEM of containment with simplified geometry and loading which was created based on experimental data. The results are compared to the case in which desynchronization is absent, and chugging occurs simultaneously in every vent pipe. The desynchronized loading is created by giving random initiation times for chugs out of distribution corresponding to the desynchronization time presented by Kukita and Namatame (1985). CFD simulations of the PPOOLEX experiment MIX-03 were performed. In the experiment, clear chugging behavior was observed. In the simulation, the interphasial surface was much more stable and oscillation occurred at a higher frequency than in the experiment. The differences are likely caused by the turbulence model and too coarse numerical mesh, which causes numerical diffusion. (Author)

  5. Modeling of condensation, stratification, and mixing phenomena in a pool of water

    Energy Technology Data Exchange (ETDEWEB)

    Li, H.; Kudinov, P.; Villanueva, W. (Royal Institute of Technology (KTH). Div. of Nuclear Power Safety, Stockholm (Sweden))

    2010-12-15

    This work pertains to the research program on Containment Thermal-Hydraulics at KTH. The objective is to evaluate and improve performance of methods, which are used to analyze thermal-hydraulics of steam suppression pools in a BWR plant under different abnormal transient and accident conditions. As a passive safety system, the function of steam pressure suppression pools is paramount to the containment performance. In the present work, the focus is on apparently-benign but intricate and potentially risk-significant scenarios in which thermal stratification could significantly impede the pool's pressure suppression capacity. For the case of small flow rates of steam influx, the steam condenses rapidly in the pool and the hot condensate rises in a narrow plume above the steam injection plane and spreads into a thin layer at the pool's free surface. When the steam flow rate increases significantly, momentum introduced by the steam injection and/or periodic expansion and shrink of large steam bubbles due to direct contact condensation can cause breakdown of the stratified layers and lead to mixing of the pool water. Accurate prediction of the pool thermal-hydraulics in such scenarios presents a computational challenge. Lumped-parameter models have no capability to predict temperature distribution of water pool during thermal stratification development. While high-order-accurate CFD (RANS, LES) methods are not practical due to excessive computing power needed to calculate 3D high-Rayleighnumber natural circulation flow in long transients. In the present work, a middleground approach is used, namely CFD-like model of the general purpose thermalhydraulic code GOTHIC. Each cell of 3D GOTHIC grid uses lumped parameter volume type closures for modeling of various heat and mass transfer processes at subgrid scale. We use GOTHIC to simulate POOLEX/PPOOLEX experiment, in order to (a) quantify errors due to GOTHIC's physical models and numerical schemes, and (b

  6. Standardization of clinical enzyme analysis using frozen human serum pools with values assigned by the International Federation of Clinical Chemistry and Laboratory Medicine reference measurement procedures.

    Science.gov (United States)

    Tong, Qing; Chen, Baorong; Zhang, Rui; Zuo, Chang

    Variation in clinical enzyme analysis, particularly across different measuring systems and laboratories, represents a critical but long-lasting problem in diagnosis. Calibrators with traceability and commutability are imminently needed to harmonize analysis in laboratory medicine. Fresh frozen human serum pools were assigned values for alanine aminotransferase (ALT), aspartate aminotransferase (AST), gamma-glutamyltransferase (GGT), creatine kinase (CK) and lactate dehydrogenase (LDH) by six laboratories with established International Federation of Clinical Chemistry and Laboratory Medicine reference measurement procedures. These serum pools were then used across 76 laboratories as a calibrator in the analysis of five enzymes. Bias and imprecision in the measurement of the five enzymes tested were significantly reduced by using the value-assigned serum in analytical systems with open and single-point calibration. The median (interquartile range) of the relative biases of ALT, AST, GGT, CK and LDH were 2.0% (0.6-3.4%), 0.8% (-0.8-2.3%), 1.0% (-0.5-2.0%), 0.2% (-0.3-1.0%) and 0.2% (-0.9-1.1%), respectively. Before calibration, the interlaboratory coefficients of variation (CVs) in the analysis of patient serum samples were 8.0-8.2%, 7.3-8.5%, 8.1-8.7%, 5.1-5.9% and 5.8-6.4% for ALT, AST, GGT, CK and LDH, respectively; after calibration, the CVs decreased to 2.7-3.3%, 3.0-3.6%, 1.6-2.1%, 1.8-1.9% and 3.3-3.5%, respectively. The results suggest that the use of fresh frozen serum pools significantly improved the comparability of test results in analytical systems with open and single-point calibration.

  7. Analysis of an open-air swimming pool solar heating system by using an experimentally validated TRNSYS model

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz, Elisa; Martinez, Pedro J. [Universidad Miguel Hernandez - Edificio Torreblanca, Avda. de la Universidad s/n, 03202 Elche (Spain)

    2010-01-15

    In the case of private outdoor swimming pools, seldom larger than 100 m{sup 2}, conventional auxiliary heating systems are being installed less and less. Solar heating is an option to extend the swimming season. The temperature evolution of an open-air swimming pool highly depends on the wind speed directly on the water surface, which at the same time is influenced by the surroundings of the pool. In this paper, the TRNSYS model of a private open-air pool with a 50-m{sup 2} surface was validated by registering the water temperature evolution and the meteorological data at the pool site. Evaporation is the main component of energy loss in swimming pools. Six different sets of constants found in literature were considered to evaluate the evaporative heat transfer coefficient with the purpose of finding the most suitable one for the TRNSYS pool model. In order to do that, the evolution of the pool water temperature predicted by the TRNSYS pool model was compared with the experimentally registered one. The simulation with TRNSYS of the total system, including the swimming pool and the absorber circuit integrated into the existing filter circuit, provided information regarding the increase of the pool temperature for different collector areas during the swimming season. This knowledge, together with the economic costs, support the decision about the absorber field size. (author)

  8. Using the mean approach in pooling cross-section and time series data for regression modelling

    International Nuclear Information System (INIS)

    Nuamah, N.N.N.N.

    1989-12-01

    The mean approach is one of the methods for pooling cross section and time series data for mathematical-statistical modelling. Though a simple approach, its results are sometimes paradoxical in nature. However, researchers still continue using it for its simplicity. Here, the paper investigates the nature and source of such unwanted phenomena. (author). 7 refs

  9. CFD aided analysis of a scaled down model of the Brazilian Multipurpose Reactor (RMB) pool

    International Nuclear Information System (INIS)

    Schweizer, Fernando L.A.; Lima, Claubia P.B.; Costa, Antonella L.; Veloso, Maria A.F.

    2013-01-01

    Research reactors are commonly built inside deep pools that provide radiological and thermal protection and easy access to its core. Reactors with thermal power in the order of MW usually use an auxiliary thermal-hydraulic circuit at the top of its pool to create a purified hot water layer (HWL). Thermal-hydraulic analysis of the flow configuration in the pool and HWL is paramount to insure radiological protection. A useful tool for these analyses is the application of CFD (Computational Fluid Dynamics). To obtain satisfactory results using CFD it is necessary the verification and validation of the CFD numerical model. Verification is divided in code and solution verifications. In the first one establishes the correctness of the CFD code implementation and in the former estimates the numerical accuracy of a particular calculation. Validation is performed through comparison of numerical and experimental results. This paper presents a dimensional analysis of the RMB (Brazilian Multipurpose Reactor) pool to determine a scaled down experimental installation able to aid in the HWL numerical investigation. Two CFD models were created one with the same dimensions and boundary conditions of the reactor prototype and the other with 1/10 proportion size and boundary conditions set to achieve the same inertial and buoyant forces proportions represented by Froude Number between the two models. Results comparing the HWL thickness show consistence between the prototype and the scaled down model behavior. (author)

  10. Establishment and validation of the model of molten pool in fast reactor

    International Nuclear Information System (INIS)

    Zhou Shufeng; Luo Rui; Wang Zhou; Shi Xiaobo; Yang Xianyong

    2007-01-01

    Running under the beyond design base accidental condition, sodium boiling and dry-out will soon be brought about in LMFBR. If not stopped timely, the fuel pins of the subassembly will be melt and broken to form a molten pool at the bottom of the subassembly. to present a reasonable analysis about the molten pool accident, a method of establishing model according to the mechanism is selected, by which an integral model of the molten pool is established. Validated on the three power groups of BF1 experiments which belong to the France SCARABEE series experimenters, the model shows good results. After compared with the models of GEYSER and BF2 experiments which had been validated before, some conclusions about mechanism of molten pool are derived. Moreover, through comparing the relative parameters such as the discharged heat and the increment of temperature etc., a reasonable analysis about the type of heat transfer is present, on the basis of which some conclusions are derived as well. (authors)

  11. Development, Implementation and Experimental Validations of Activation Products Models for Water Pool Reactors

    International Nuclear Information System (INIS)

    Petriw, S.N.

    2001-01-01

    Some parameters were obtained both calculations and experiments in order to determined the source of the meaning activation products in water pool reactors. In this case, the study was done in RA-6 reactor (Centro Atomico Bariloche - Argentina).In normal operation, neutron flux on core activates aluminium plates.The activity on coolant water came from its impurities activation and meanly from some quantity of aluminium that, once activated, leave the cladding and is transported by water cooling system.This quantity depends of the 'recoil range' of each activation reaction.The 'staying time' on pool (the time that nuclides are circulating on the reactor pool) is another characteristic parameter of the system.Stationary state activity of some nuclides depends of this time.Also, several theoretical models of activation on coolant water system are showed, and their experimental validations

  12. Stochastic modeling of columnar dendritic grain growth in weld pool of Al-Cu alloy

    Energy Technology Data Exchange (ETDEWEB)

    Dong, Z.B.; Tian, N. [The State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin (China); Wei, Y.H. [College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing (China); The State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin (China); Zhan, X.H.

    2009-04-15

    A multi-scale model is used to simulate columnar dendritic growth in TIG (tungsten inert-gas) weld molten pool of Al-Cu alloy. The grain morphologies at the edge of the weld pool are studied. The simulated results indicate that the average primary dendrite spacing changes during the solidification process in the weld pool because of the complicated thermal field, solute diffusion field and competitive growth. And it is shown that the secondary dendrite arms grow insufficiently in the space between dendrite trunks if the primary dendrite spacing is small. And the phenomenon has been explained by analyzing the influence of the solute accumulation on the constitutional undercooling and undercooling gradient when there are two different opposite solute diffusion fields. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. Forecasting Nord Pool day-ahead prices with an autoregressive model

    International Nuclear Information System (INIS)

    Kristiansen, Tarjei

    2012-01-01

    This paper presents a model to forecast Nord Pool hourly day-ahead prices. The model is based on but reduced in terms of estimation parameters (from 24 sets to 1) and modified to include Nordic demand and Danish wind power as exogenous variables. We model prices across all hours in the analysis period rather than across each single hour of 24 hours. By applying three model variants on Nord Pool data, we achieve a weekly mean absolute percentage error (WMAE) of around 6–7% and an hourly mean absolute percentage error (MAPE) ranging from 8% to 11%. Out of sample results yields a WMAE and an hourly MAPE of around 5%. The models enable analysts and traders to forecast hourly day-ahead prices accurately. Moreover, the models are relatively straightforward and user-friendly to implement. They can be set up in any trading organization. - Highlights: ► Forecasting Nord Pool day-ahead prices with an autoregressive model. ► The model is based on but with the set of parameters reduced from 24 to 1. ► The model includes Nordic demand and Danish wind power as exogenous variables. ► Hourly mean absolute percentage error ranges from 8% to 11%. ► Out of sample results yields a WMAE and an hourly MAPE of around 5%.

  14. Disciplines, models, and computers: the path to computational quantum chemistry.

    Science.gov (United States)

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  15. The link between physics and chemistry in track modelling

    International Nuclear Information System (INIS)

    Green, N.J.B.; Bolton, C.E.; Spencer-Smith, R.D.

    1999-01-01

    The physical structure of a radiation track provides the initial conditions for the modelling of radiation chemistry. These initial conditions are not perfectly understood, because there are important gaps between what is provided by a typical track structure model and what is required to start the chemical model. This paper addresses the links between the physics and chemistry of tracks, with the intention of identifying those problems that need to be solved in order to obtain an accurate picture of the initial conditions for the purposes of modelling chemistry. These problems include the reasons for the increased yield of ionisation relative to homolytic bond breaking in comparison with the gas phase. A second area of great importance is the physical behaviour of low-energy electrons in condensed matter (including thermolisation and solvation). Many of these processes are not well understood, but they can have profound effects on the transient chemistry in the track. Several phenomena are discussed, including the short distance between adjacent energy loss events, the molecular nature of the underlying medium, dissociative attachment resonances and the ability of low-energy electrons to excite optically forbidden molecular states. Each of these phenomena has the potential to modify the transient chemistry substantially and must therefore be properly characterised before the physical model of the track can be considered to be complete. (orig.)

  16. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

  17. Discussion on the Heat and Mass Transfer Model on the Pool Surface

    International Nuclear Information System (INIS)

    Hong, Soon-Joon; Choo, Yeon-Jun; Ha, Sang-Jun

    2016-01-01

    Heat transfer on the pool surface involves the evaporation and condensation of steam in the presence of non-condensable gas. It is a kind of inter-phase heat transfer. This phenomenon has been regarded as less important on the thermal hydraulic behaviors such as pressure, temperature, hydrogen distribution, and so on in the nuclear reactor containment building. As a matter of fact, several RAIs (requests for additional information) during the licensing review of the developed CAP have been presented. And early in 2000s the steam condensation on the water surface of IRWST was a concern of APR1400 design. Such an increased concern is believed because it is a newly adopted system. This study discusses the pool surface heat transfer by reviewing the models of several well-known containment analysis codes, and conducting the sensitivities. This study discussed the pool surface heat transfer. The related models of CAP, GOTHIC, CONTEMPT-LT, and CONTEMPT4 were compared. The sensitivity of heat transfer coefficient for SKN3 and 4 using conventional code CONTEMPT-LT/028-A showed little effect. And the sensitivity of relative humidity and heat transfer area for latent heat transfer shows that CAP locates between GOTHIC and CONTEMPT4/MOD. The sensitivity for sensible heat transfer also shows similar trend. Conclusively, current CAP model of pool surface heat transfer has no fatal defect

  18. Discussion on the Heat and Mass Transfer Model on the Pool Surface

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Soon-Joon; Choo, Yeon-Jun [FNC Tech., Yongin (Korea, Republic of); Ha, Sang-Jun [KHNP Central Research Institute, Daejeon (Korea, Republic of)

    2016-10-15

    Heat transfer on the pool surface involves the evaporation and condensation of steam in the presence of non-condensable gas. It is a kind of inter-phase heat transfer. This phenomenon has been regarded as less important on the thermal hydraulic behaviors such as pressure, temperature, hydrogen distribution, and so on in the nuclear reactor containment building. As a matter of fact, several RAIs (requests for additional information) during the licensing review of the developed CAP have been presented. And early in 2000s the steam condensation on the water surface of IRWST was a concern of APR1400 design. Such an increased concern is believed because it is a newly adopted system. This study discusses the pool surface heat transfer by reviewing the models of several well-known containment analysis codes, and conducting the sensitivities. This study discussed the pool surface heat transfer. The related models of CAP, GOTHIC, CONTEMPT-LT, and CONTEMPT4 were compared. The sensitivity of heat transfer coefficient for SKN3 and 4 using conventional code CONTEMPT-LT/028-A showed little effect. And the sensitivity of relative humidity and heat transfer area for latent heat transfer shows that CAP locates between GOTHIC and CONTEMPT4/MOD. The sensitivity for sensible heat transfer also shows similar trend. Conclusively, current CAP model of pool surface heat transfer has no fatal defect.

  19. The hydrometeor partitioning and microphysical processes over the Pacific Warm Pool in numerical modeling

    Science.gov (United States)

    Huang, Yi-Chih; Wang, Pao K.

    2017-01-01

    Numerical modeling is conducted to study the hydrometeor partitioning and microphysical source and sink processes during a quasi-steady state of thunderstorms over the Pacific Warm Pool by utilizing the microphysical model WISCDYMM to simulate selected storm cases. The results show that liquid-phase hydrometeors dominate thunderstorm evolution over the Pacific Warm Pool. The ratio of ice-phase mass to liquid-phase mass is about 41%: 59%, indicating that ice-phase water is not as significant over the Pacific Warm Pool as the liquid water compared to the larger than 50% in the subtropics and 80% in the US High Plains in a previous study. Sensitivity tests support the dominance of liquid-phase hydrometeors over the Pacific Warm Pool. The major rain sources are the key hail sinks: melting of hail and shedding from hail; whereas the crucial rain sinks are evaporation and accretion by hail. The major snow sources are Bergeron-Findeisen process, transfer of cloud ice to snow and accretion of cloud water; whereas the foremost sink of snow is accretion by hail. The essential hail sources are accretions of rain, cloud water, and snow; whereas the critical hail sinks are melting of hail and shedding from hail. The contribution and ranking of sources and sinks of these precipitates are compared with the previous study. Hydrometeors have their own special microphysical processes in the development and depletion over the Pacific Warm Pool. Microphysical budgets depend on atmospheric dynamical and thermodynamical conditions which determine the partitioning of hydrometeors. This knowledge would benefit the microphysics parameterization in cloud models and cumulus parameterization in global circulation models.

  20. A four-dimensional variational chemistry data assimilation scheme for Eulerian chemistry transport modeling

    Science.gov (United States)

    Eibern, Hendrik; Schmidt, Hauke

    1999-08-01

    The inverse problem of data assimilation of tropospheric trace gas observations into an Eulerian chemistry transport model has been solved by the four-dimensional variational technique including chemical reactions, transport, and diffusion. The University of Cologne European Air Pollution Dispersion Chemistry Transport Model 2 with the Regional Acid Deposition Model 2 gas phase mechanism is taken as the basis for developing a full four-dimensional variational data assimilation package, on the basis of the adjoint model version, which includes the adjoint operators of horizontal and vertical advection, implicit vertical diffusion, and the adjoint gas phase mechanism. To assess the potential and limitations of the technique without degrading the impact of nonperfect meteorological analyses and statistically not established error covariance estimates, artificial meteorological data and observations are used. The results are presented on the basis of a suite of experiments, where reduced records of artificial "observations" are provided to the assimilation procedure, while other "data" is retained for performance control of the analysis. The paper demonstrates that the four-dimensional variational technique is applicable for a comprehensive chemistry transport model in terms of computational and storage requirements on advanced parallel platforms. It is further shown that observed species can generally be analyzed, even if the "measurements" have unbiased random errors. More challenging experiments are presented, aiming to tax the skill of the method (1) by restricting available observations mostly to surface ozone observations for a limited assimilation interval of 6 hours and (2) by starting with poorly chosen first guess values. In this first such application to a three-dimensional chemistry transport model, success was also achieved in analyzing not only observed but also chemically closely related unobserved constituents.

  1. A critical evaluation of the local-equilibrium assumption in modeling NAPL-pool dissolution

    Science.gov (United States)

    Seagren, Eric A.; Rittmann, Bruce E.; Valocchi, Albert J.

    1999-07-01

    An analytical modeling analysis was used to assess when local equilibrium (LE) and nonequilibrium (NE) modeling approaches may be appropriate for describing nonaqueous-phase liquid (NAPL) pool dissolution. NE mass-transfer between NAPL pools and groundwater is expected to affect the dissolution flux under conditions corresponding to values of Sh'St (the modified Sherwood number ( Lxkl/ Dz) multiplied by the Stanton number ( kl/ vx))≈400, the NE and LE solutions converge, and the LE assumption is appropriate. Based on typical groundwater conditions, many cases of interest are expected to fall in this range. The parameter with the greatest impact on Sh'St is kl. The NAPL pool mass-transfer coefficient correlation of Pfannkuch [Pfannkuch, H.-O., 1984. Determination of the contaminant source strength from mass exchange processes at the petroleum-ground-water interface in shallow aquifer systems. In: Proceedings of the NWWA/API Conference on Petroleum Hydrocarbons and Organic Chemicals in Ground Water—Prevention, Detection, and Restoration, Houston, TX. Natl. Water Well Assoc., Worthington, OH, Nov. 1984, pp. 111-129.] was evaluated using the toluene pool data from Seagren et al. [Seagren, E.A., Rittmann, B.E., Valocchi, A.J., 1998. An experimental investigation of NAPL-pool dissolution enhancement by flushing. J. Contam. Hydrol., accepted.]. Dissolution flux predictions made with kl calculated using the Pfannkuch correlation were similar to the LE model predictions, and deviated systematically from predictions made using the average overall kl=4.76 m/day estimated by Seagren et al. [Seagren, E.A., Rittmann, B.E., Valocchi, A.J., 1998. An experimental investigation of NAPL-pool dissolution enhancement by flushing. J. Contam. Hydrol., accepted.] and from the experimental data for vx>18 m/day. The Pfannkuch correlation kl was too large for vx>≈10 m/day, possibly because of the relatively low Peclet number data used by Pfannkuch [Pfannkuch, H.-O., 1984. Determination

  2. High fidelity chemistry and radiation modeling for oxy -- combustion scenarios

    Science.gov (United States)

    Abdul Sater, Hassan A.

    To account for the thermal and chemical effects associated with the high CO2 concentrations in an oxy-combustion atmosphere, several refined gas-phase chemistry and radiative property models have been formulated for laminar to highly turbulent systems. This thesis examines the accuracies of several chemistry and radiative property models employed in computational fluid dynamic (CFD) simulations of laminar to transitional oxy-methane diffusion flames by comparing their predictions against experimental data. Literature review about chemistry and radiation modeling in oxy-combustion atmospheres considered turbulent systems where the predictions are impacted by the interplay and accuracies of the turbulence, radiation and chemistry models. Thus, by considering a laminar system we minimize the impact of turbulence and the uncertainties associated with turbulence models. In the first section of this thesis, an assessment and validation of gray and non-gray formulations of a recently proposed weighted-sum-of-gray gas model in oxy-combustion scenarios was undertaken. Predictions of gas, wall temperatures and flame lengths were in good agreement with experimental measurements. The temperature and flame length predictions were not sensitive to the radiative property model employed. However, there were significant variations between the gray and non-gray model radiant fraction predictions with the variations in general increasing with decrease in Reynolds numbers possibly attributed to shorter flames and steeper temperature gradients. The results of this section confirm that non-gray model predictions of radiative heat fluxes are more accurate than gray model predictions especially at steeper temperature gradients. In the second section, the accuracies of three gas-phase chemistry models were assessed by comparing their predictions against experimental measurements of temperature, species concentrations and flame lengths. The chemistry was modeled employing the Eddy

  3. Analysis of Phenix End-of-Life asymmetry test with multi-dimensional pool modeling of MARS-LMR code

    International Nuclear Information System (INIS)

    Jeong, H.-Y.; Ha, K.-S.; Choi, C.-W.; Park, M.-G.

    2015-01-01

    Highlights: • Pool behaviors under asymmetrical condition in an SFR were evaluated with MARS-LMR. • The Phenix asymmetry test was analyzed one-dimensionally and multi-dimensionally. • One-dimensional modeling has limitation to predict the cold pool temperature. • Multi-dimensional modeling shows improved prediction of stratification and mixing. - Abstract: The understanding of complicated pool behaviors and its modeling is essential for the design and safety analysis of a pool-type Sodium-cooled Fast Reactor. One of the remarkable recent efforts on the study of pool thermal–hydraulic behaviors is the asymmetrical test performed as a part of Phenix End-of-Life tests by the CEA. To evaluate the performance of MARS-LMR code, which is a key system analysis tool for the design of an SFR in Korea, in the prediction of thermal hydraulic behaviors during an asymmetrical condition, the Phenix asymmetry test is analyzed with MARS-LMR in the present study. Pool regions are modeled with two different approaches, one-dimensional modeling and multi-dimensional one, and the prediction results are analyzed to identify the appropriateness of each modeling method. The prediction with one-dimensional pool modeling shows a large deviation from the measured data at the early stage of the test, which suggests limitations to describe the complicated thermal–hydraulic phenomena. When the pool regions are modeled multi-dimensionally, the prediction gives improved results quite a bit. This improvement is explained by the enhanced modeling of pool mixing with the multi-dimensional modeling. On the basis of the results from the present study, it is concluded that an accurate modeling of pool thermal–hydraulics is a prerequisite for the evaluation of design performance and safety margin quantification in the future SFR developments

  4. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1976-01-01

    Research progress is reported in programs on fuel-salt chemistry, properties of compounds in the Li--Te system, Te spectroscopy UF 4 --H equilibria, porous electrode studies of molten salts, fuel salt-coolant salt reactions, thermodynamic properties of transition-metal fluorides, and properties of sodium fluoroborate. Developmental work on analytical methods is summarized including in-line analysis of molten MSBR fuel, analysis of coolant-salts for tritium, analysis of molten LiF--BeF 2 --ThF 4 for Fe and analysis of LiF--BeF--ThF 4 for Te

  5. Multi-physics modeling and numerical simulation of weld pool in GTA welding

    International Nuclear Information System (INIS)

    Nguyen, Minh-Chien

    2015-01-01

    In this work, we develop a 3D physical and numerical model of the GTA (Gas Tungsten Arc) welding process in order to predict, for given welding parameters, useful quantities for the designer of welded assembly: weld bead shape, fluid flow in the weld pool as well as thermal distribution in the work piece. The model is developed in the Cast3M (http://www-cast3m.cea.fr/) finite element software and takes into account the main physical phenomena acting in the work piece and particularly in the weld pool, subject to source terms modeling the arc part of the welding process. A steady solution of this model is thought for and involves the coupling of the nonlinear thermohydraulics and electromagnetic equations together with the displacement of the deformable free surface of the weld pool. A first step in the development consisted in modeling the electromagnetic phenomena with two different numerical methods, in comparing the numerical results obtained with those of the literature and in quantifying the importance of the Lorentz force and the Joule effect compared to the other mechanical and thermal sources by computing power balances. Then, in order to assess the predictive capability of the model, simulations of various welding configurations are performed: variation in the chemical composition of the material, of the welding speed, of the prescribed arc pressure and of the welding positions, which is a focus of this work, are studied. A good agreement is obtained between the results of our model and other experimental and numerical results of the literature. Eventually, a model accounting for metal filling is proposed and its results are discussed. Thus, our complete model can be seen as a solid foundation towards future totally-coupled 3D welding models including the arc and it will be included in WPROCESS the in-house CEA software dedicated to the numerical simulation of welding. (author) [fr

  6. College Chemistry Students' Mental Models of Acids and Acid Strength

    Science.gov (United States)

    McClary, LaKeisha; Talanquer, Vicente

    2011-01-01

    The central goal of this study was to characterize the mental models of acids and acid strength expressed by advanced college chemistry students when engaged in prediction, explanation, and justification tasks that asked them to rank chemical compounds based on their relative acid strength. For that purpose we completed a qualitative research…

  7. Solving vertical transport and chemistry in air pollution models

    NARCIS (Netherlands)

    Berkvens, P.J.F.; Bochev, M.A.; Krol, M.C.; Peters, W.; Verwer, J.G.; Chock, David P.; Carmichael, Gregory R.; Brick, Patricia

    2002-01-01

    For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature. The popular alternative, standard operator splitting, introduces artificial transients for short-lived species.

  8. Solving Vertical Transport and Chemistry in Air Pollution Models

    NARCIS (Netherlands)

    Berkvens, P.J.F.; Bochev, M.A.; Verwer, J.G.; Krol, M.C.; Peters, W.

    For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature. The popular alternative, standard operator splitting, introduces artificial transients for short-lived species.

  9. A coordination chemistry approach for modeling trace element adsorption

    International Nuclear Information System (INIS)

    Bourg, A.C.M.

    1986-01-01

    The traditional distribution coefficient, Kd, is highly dependent on the water chemistry and the surface properties of the geological system being studied and is therefore quite inappropriate for use in predictive models. Adsorption, one of the many processes included in Kd values, is described here using a coordination chemistry approach. The concept of adsorption of cationic trace elements by solid hydrous oxides can be applied to natural solids. The adsorption process is thus understood in terms of a classical complexation leading to the formation of surface (heterogeneous) ligands. Applications of this concept to some freshwater, estuarine and marine environments are discussed. (author)

  10. Modelling porewater chemistry in hydrated Portland cement

    International Nuclear Information System (INIS)

    Berner, U.R.

    1987-01-01

    Extensive employment of concrete is foreseen in radioactive waste repositories. A prerequisite for modelling the interactions between concrete and formation waters is characterization of the concrete system. Available experimental data from high pressure squeezing of cement pore-water indicate that, besides the high pH due to alkali hydroxide dissolution, cement composition itself influences the solubility determining solid phases. A model which simulates the hydration of Portland cement assuming complete hydration of the main clinker minerals is presented. The model also includes parameters describing the reactions between the cement and blending agents. Comparison with measured pore-water data generally gives a consistent picture and, as expected, the model gives correct predictions for pure Portland cements. For blended cements, the required additional parameters can, to some extent, be derived from pore-water analysis. 14 references, 1 figure, 4 tables

  11. The GEOS Chemistry Climate Model: Comparisons to Satellite Data

    Science.gov (United States)

    Stolarski, R. S.; Douglass, A. R.

    2008-05-01

    The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. We will compare model simulations of ozone, and the minor constituents that affect ozone, for the period around 1980 with newly released revised data from the Limb Infrared Monitor of the Stratosphere (LIMS) instrument on Nimbus 4. We will also compare model simulations for the period of the early 2000s with the data from the Microwave Limb Sounder (MLS) and the High Resolution Dynamic Limb Sounder (HRDLS) on the Aura satellite. We will use these comparisons to examine the performance of the model for the present atmosphere and for the change that has occurred during the last 2 decades of ozone loss due to chlorine and bromine compounds released from chlorofluorocarbons and halons.

  12. Radiation heat transfer model in a spent fuel pool by TRACE code

    International Nuclear Information System (INIS)

    Sanchez-Saez, F.; Carlos, S.; Villanueva, J.F.; Martorell, S.

    2014-01-01

    Nuclear policies have experienced an important change since Fukushima Daiichi nuclear plant accident and the safety of spent fuels has been in the spot issue among all the safety concerns. The work presented consists of the thermohydraulic simulation of spent fuel pool behavior after a loss of coolant throughout transfer channel with loss of cooling transient is produced. The simulation is done with the TRACE code. One of the most important variables that define the behavior of the pool is cladding temperature, which evolution depends on the heat emission. In this work convection and radiation heat transfer is considered. When both heat transfer models are considered, a clear delay in achieving the maximum peak cladding temperature (1477 K) is observed compared with the simulation in which only convection heat transfer is considered. (authors)

  13. Improving normal tissue complication probability models: the need to adopt a "data-pooling" culture.

    Science.gov (United States)

    Deasy, Joseph O; Bentzen, Søren M; Jackson, Andrew; Ten Haken, Randall K; Yorke, Ellen D; Constine, Louis S; Sharma, Ashish; Marks, Lawrence B

    2010-03-01

    Clinical studies of the dependence of normal tissue response on dose-volume factors are often confusingly inconsistent, as the QUANTEC reviews demonstrate. A key opportunity to accelerate progress is to begin storing high-quality datasets in repositories. Using available technology, multiple repositories could be conveniently queried, without divulging protected health information, to identify relevant sources of data for further analysis. After obtaining institutional approvals, data could then be pooled, greatly enhancing the capability to construct predictive models that are more widely applicable and better powered to accurately identify key predictive factors (whether dosimetric, image-based, clinical, socioeconomic, or biological). Data pooling has already been carried out effectively in a few normal tissue complication probability studies and should become a common strategy. Copyright 2010 Elsevier Inc. All rights reserved.

  14. Calibration of a Chemistry Test Using the Rasch Model

    Directory of Open Access Journals (Sweden)

    Nancy Coromoto Martín Guaregua

    2011-11-01

    Full Text Available The Rasch model was used to calibrate a general chemistry test for the purpose of analyzing the advantages and information the model provides. The sample was composed of 219 college freshmen. Of the 12 questions used, good fit was achieved in 10. The evaluation shows that although there are items of variable difficulty, there are gaps on the scale; in order to make the test complete, it will be necessary to design new items to fill in these gaps.

  15. Using Transport Diagnostics to Understand Chemistry Climate Model Ozone Simulations

    Science.gov (United States)

    Strahan, S. E.; Douglass, A. R.; Stolarski, R. S.; Akiyoshi, H.; Bekki, S.; Braesicke, P.; Butchart, N.; Chipperfield, M. P.; Cugnet, D.; Dhomse, S.; hide

    2010-01-01

    We demonstrate how observations of N2O and mean age in the tropical and midlatitude lower stratosphere (LS) can be used to identify realistic transport in models. The results are applied to 15 Chemistry Climate Models (CCMs) participating in the 2010 WMO assessment. Comparison of the observed and simulated N2O/mean age relationship identifies models with fast or slow circulations and reveals details of model ascent and tropical isolation. The use of this process-oriented N2O/mean age diagnostic identifies models with compensating transport deficiencies that produce fortuitous agreement with mean age. We compare the diagnosed model transport behavior with a model's ability to produce realistic LS O3 profiles in the tropics and midlatitudes. Models with the greatest tropical transport problems show the poorest agreement with observations. Models with the most realistic LS transport agree more closely with LS observations and each other. We incorporate the results of the chemistry evaluations in the SPARC CCMVal Report (2010) to explain the range of CCM predictions for the return-to-1980 dates for global (60 S-60 N) and Antarctic column ozone. Later (earlier) Antarctic return dates are generally correlated to higher (lower) vortex Cl(sub y) levels in the LS, and vortex Cl(sub y) is generally correlated with the model's circulation although model Cl(sub y) chemistry or Cl(sub y) conservation can have a significant effect. In both regions, models that have good LS transport produce a smaller range of predictions for the return-to-1980 ozone values. This study suggests that the current range of predicted return dates is unnecessarily large due to identifiable model transport deficiencies.

  16. Quantifying atmospheric transport, chemistry, and mixing using a new trajectory-box model and a global atmospheric-chemistry GCM

    Directory of Open Access Journals (Sweden)

    H. Riede

    2009-12-01

    Full Text Available We present a novel method for the quantification of transport, chemistry, and mixing along atmospheric trajectories based on a consistent model hierarchy. The hierarchy consists of the new atmospheric-chemistry trajectory-box model CAABA/MJT and the three-dimensional (3-D global ECHAM/MESSy atmospheric-chemistry (EMAC general circulation model. CAABA/MJT employs the atmospheric box model CAABA in a configuration using the atmospheric-chemistry submodel MECCA (M, the photochemistry submodel JVAL (J, and the new trajectory submodel TRAJECT (T, to simulate chemistry along atmospheric trajectories, which are provided offline. With the same chemistry submodels coupled to the 3-D EMAC model and consistent initial conditions and physical parameters, a unique consistency between the two models is achieved. Since only mixing processes within the 3-D model are excluded from the model consistency, comparisons of results from the two models allow to separate and quantify contributions of transport, chemistry, and mixing along the trajectory pathways. Consistency of transport between the trajectory-box model CAABA/MJT and the 3-D EMAC model is achieved via calculation of kinematic trajectories based on 3-D wind fields from EMAC using the trajectory model LAGRANTO. The combination of the trajectory-box model CAABA/MJT and the trajectory model LAGRANTO can be considered as a Lagrangian chemistry-transport model (CTM moving isolated air parcels. The procedure for obtaining the necessary statistical basis for the quantification method is described as well as the comprehensive diagnostics with respect to chemistry.

    The quantification method presented here allows to investigate the characteristics of transport, chemistry, and mixing in a grid-based 3-D model. The analysis of chemical processes within the trajectory-box model CAABA/MJT is easily extendable to include, for example, the impact of different transport pathways or of mixing processes onto

  17. Dynamic-chemistry-aerosol modelling interaction: the ESCOMPTE 2001 experiment

    International Nuclear Information System (INIS)

    Cousin, F.

    2004-09-01

    After most pollution studies independently devoted to gases and aerosols, there now appears an urgent need to consider their interactions. In this view, an aerosol module has been implemented in the Meso-NH-C model to simulate two IOPs documented during the ESCOMPTE campaign which took place in the Marseille/Fos-Berre region in June-July 2001. First, modelled dynamic parameters (winds, temperatures, boundary layer thickness) and gaseous chemistry have been validated with measurements issued from the exhaustive ESCOMPTE database. Sensitivity analysis have also been performed using different gaseous emission inventories at various resolution. These simulations have illustrated the deep impact of both synoptic and local dynamics on observed ozone concentrations on June 24 (IOP2b) in the ESCOMPTE domain. Afterwards, the ORISAM aerosol module has been introduced into the Meso-NH-C model. Dynamics, gaseous chemistry and aerosol processes have thus been coupled on-line. The particulate pollution episode on June 24 (IOP2b) has been characterised through a satisfactory comparison, specially from sub-micron particles, between modelling and measurements at different representative stations in the domain. This study, with validation of the particulate emission inventory has also highlighted the need for future improvements, such as further characterisation of organic and inorganic aerosol species and consideration of coarse particles. Aerosol impact on gaseous chemistry has been preliminary approached in view of future development and modification to be given to the Meso-NH-C model. (author)

  18. Testing Homeopathy in Mouse Emotional Response Models: Pooled Data Analysis of Two Series of Studies

    Directory of Open Access Journals (Sweden)

    Paolo Bellavite

    2012-01-01

    Full Text Available Two previous investigations were performed to assess the activity of Gelsemium sempervirens (Gelsemium s. in mice, using emotional response models. These two series are pooled and analysed here. Gelsemium s. in various homeopathic centesimal dilutions/dynamizations (4C, 5C, 7C, 9C, and 30C, a placebo (solvent vehicle, and the reference drugs diazepam (1 mg/kg body weight or buspirone (5 mg/kg body weight were delivered intraperitoneally to groups of albino CD1 mice, and their effects on animal behaviour were assessed by the light-dark (LD choice test and the open-field (OF exploration test. Up to 14 separate replications were carried out in fully blind and randomised conditions. Pooled analysis demonstrated highly significant effects of Gelsemium s. 5C, 7C, and 30C on the OF parameter “time spent in central area” and of Gelsemium s. 5C, 9C, and 30C on the LD parameters “time spent in lit area” and “number of light-dark transitions,” without any sedative action or adverse effects on locomotion. This pooled data analysis confirms and reinforces the evidence that Gelsemium s. regulates emotional responses and behaviour of laboratory mice in a nonlinear fashion with dilution/dynamization.

  19. Numerical modelling of pressure suppression pools with CFD and FEM codes

    Energy Technology Data Exchange (ETDEWEB)

    Paettikangas, T.; Niemi, J.; Timperi, A. (VTT Technical Research Centre of Finland (Finland))

    2011-06-15

    Experiments on large-break loss-of-coolant accident for BWR is modeled with computational fluid (CFD) dynamics and finite element calculations. In the CFD calculations, the direct-contact condensation in the pressure suppression pool is studied. The heat transfer in the liquid phase is modeled with the Hughes-Duffey correlation based on the surface renewal model. The heat transfer is proportional to the square root of the turbulence kinetic energy. The condensation models are implemented with user-defined functions in the Euler-Euler two-phase model of the Fluent 12.1 CFD code. The rapid collapse of a large steam bubble and the resulting pressure source is studied analytically and numerically. Pressure source obtained from simplified calculations is used for studying the structural effects and FSI in a realistic BWR containment. The collapse results in volume acceleration, which induces pressure loads on the pool walls. In the case of a spherical bubble, the velocity term of the volume acceleration is responsible of the largest pressure load. As the amount of air in the bubble is decreased, the peak pressure increases. However, when the water compressibility is accounted for, the finite speed of sound becomes a limiting factor. (Author)

  20. The Economic Benefits of Generation Revenue Assessment in Pool-Based Market Model for Restructured Electricity Supply Industry

    Directory of Open Access Journals (Sweden)

    Ngadiron Zuraidah

    2016-01-01

    Full Text Available The electricity supply industry had undergo deregulation and restructuring toward becoming a more transparent and competitive electricity market environment. The pool market model is amongst the most preferred electricity market model. Even though it is a safe option to be more competitive and transparent electricity supply industry, there are issues on the welfare of the generators involved. This paper addresses the pricing issue in the pool market by extending the capacity payment mechanism in the single auction power pool. In the proposed model, the approach of minimum capacity payment involving the efficiency of the generators is introduced. A case study is conducted to illustrate the proposed model. An economic analysis is performed to highlight the merits of the proposed model with the pure pool in term of generation revenue.

  1. Modeling UTLS water vapor: Transport/Chemistry interactions

    International Nuclear Information System (INIS)

    Gulstad, Line

    2005-01-01

    This thesis was initially meant to be a study on the impact on chemistry and climate from UTLS water vapor. However, the complexity of the UTLS water vapor and its recent changes turned out to be a challenge by it self. In the light of this, the overall motivation for the thesis became to study the processes controlling UTLS water vapor and its changes. Water vapor is the most important greenhouse gas, involved in important climate feedback loops. Thus, a good understanding of the chemical and dynamical behavior of water vapor in the atmosphere is crucial for understanding the climate changes in the last century. Additionally, parts of the work was motivated by the development of a coupled climate chemistry model based on the CAM3 model coupled with the Chemical Transport Model Oslo CTM2. The future work will be concentrated on the UTLS water vapor impact on chemistry and climate. We are currently studying long term trends in UTLS water vapor, focusing on identification of the different processes involved in the determination of such trends. The study is based on natural as well as anthropogenic climate forcings. The ongoing work on the development of a coupled climate chemistry model will continue within our group, in collaboration with Prof. Wei-Chyung Wang at the State University of New York, Albany. Valuable contacts with observational groups are established during the work on this thesis. These collaborations will be continued focusing on continuous model validation, as well as identification of trends and new features in UTLS water vapor, and other tracers in this region. (Author)

  2. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    Research and development activities dealing with the chemical problems related to design and ultimate operation of molten-salt reactor systems are described. An experimental test stand was constructed to expose metallurgical test specimens to Te 2 vapor at defined temperatures and deposition rates. To better define the chemistry of fluoroborate coolant, several aspects are being investigated. The behavior of hydroxy and oxy compounds in molten NaBF 4 is being investigated to define reactions and compounds that may be involved in corrosion and/or could be involved in methods for trapping tritium. Two corrosion products of Hastelloy N, Na 3 CrF 6 and Na 5 Cr 3 F 14 , were identified from fluoroborate systems. The evaluation of fluoroborate and alternate coolants continued. Research on the behavior of hydrogen and its isotopes is summarized. The solubilities of hydrogen, deuterium, and helium in Li 2 BeF 4 are very low. The sorption of tritium on graphite was found to be significant (a few milligrams of tritium per kilogram of graphite), possibly providing a means of sequestering a portion of the tritium produced. Development of analytical methods continued with emphasis on voltammetric and spectrophotometric techniques for the in-line analysis of corrosion products such as Fe 2+ and Cr 3+ and the determination of the U 3+ /U 4+ ratio in MSBR fuel salt. Similar studies were conducted with the NaBF 4 --NaF coolant salt. Information developed during the previous operation of the CSTF has been assessed and used to formulate plans for evaluation of in-line analytical methods in future CSTF operations. Electroanalytical and spectrophotometric research suggests that an electroactive protonic species is present in molten NaBF 4 --NaF, and that this species rapidly equilibrates with a volatile proton-containing species. Data obtained from the CSTF indicated that tritium was concentrated in the volatile species. (JGB)

  3. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1996-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  4. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M. [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1995-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  5. A sandpile model of grain blocking and consequences for sediment dynamics in step-pool streams

    Science.gov (United States)

    Molnar, P.

    2012-04-01

    Coarse grains (cobbles to boulders) are set in motion in steep mountain streams by floods with sufficient energy to erode the particles locally and transport them downstream. During transport, grains are often blocked and form width-spannings structures called steps, separated by pools. The step-pool system is a transient, self-organizing and self-sustaining structure. The temporary storage of sediment in steps and the release of that sediment in avalanche-like pulses when steps collapse, leads to a complex nonlinear threshold-driven dynamics in sediment transport which has been observed in laboratory experiments (e.g., Zimmermann et al., 2010) and in the field (e.g., Turowski et al., 2011). The basic question in this paper is if the emergent statistical properties of sediment transport in step-pool systems may be linked to the transient state of the bed, i.e. sediment storage and morphology, and to the dynamics in sediment input. The hypothesis is that this state, in which sediment transporting events due to the collapse and rebuilding of steps of all sizes occur, is analogous to a critical state in self-organized open dissipative dynamical systems (Bak et al., 1988). To exlore the process of self-organization, a cellular automaton sandpile model is used to simulate the processes of grain blocking and hydraulically-driven step collapse in a 1-d channel. Particles are injected at the top of the channel and are allowed to travel downstream based on various local threshold rules, with the travel distance drawn from a chosen probability distribution. In sandpile modelling this is a simple 1-d limited non-local model, however it has been shown to have nontrivial dynamical behaviour (Kadanoff et al., 1989), and it captures the essence of stochastic sediment transport in step-pool systems. The numerical simulations are used to illustrate the differences between input and output sediment transport rates, mainly focussing on the magnification of intermittency and

  6. Pool scrubbing

    International Nuclear Information System (INIS)

    Lopez-Jimenez, J.; Herranz, J.; Escudero, M.J.; Espigares, M.M.; Peyres, V.; Polo, J.; Kortz, Ch.; Koch, M.K.; Brockmeier, U.; Unger, H.; Dutton, L.M.C.; Smedley, Ch.; Trow, W.; Jones, A.V.; Bonanni, E.; Calvo, M.; Alonso, A.

    1996-12-01

    The Source Term Project in the Third Frame Work Programme of the European Union Was conducted under and important joined effort on pool scrubbing research. CIEMAT was the Task Manager of the project and several other organizations participated in it: JRC-Ispra, NNC Limited, RUB-NES and UPM. The project was divided into several tasks. A peer review of the models in the pool scrubbing codes SPARC90 and BUSCA-AUG92 was made, considering the different aspects in the hydrodynamic phenomenology, particle retention and fission product vapor abortions. Several dominant risk accident sequences were analyzed with MAAP, SPARC90 and BUSCA-AUG92 codes, and the predictions were compared. A churn-turbulent model was developed for the hydrodynamic behaviour of the pool. Finally, an experimental programme in the PECA facility of CIEMAT was conducted in order to study the decontamination factor under jet injection regime, and the experimental observations were compared with the SPARC and BUSCA codes. (Author)

  7. A simplified model of aerosol scrubbing by a water pool overlying core debris interacting with concrete

    International Nuclear Information System (INIS)

    Powers, D.A.; Sprung, J.L.

    1993-11-01

    A classic model of aerosol scrubbing from bubbles rising through water is applied to the decontamination of gases produced during core debris interactions with concrete. The model, originally developed by Fuchs, describes aerosol capture by diffusion, sedimentation, and inertial impaction. This original model for spherical bubbles is modified to account for ellipsoidal distortion of the bubbles. Eighteen uncertain variables are identified in the application of the model to the decontamination of aerosols produced during core debris interactions with concrete by a water pool of specified depth and subcooling. These uncertain variables include properties of the aerosols, the bubbles, the water and the ambient pressure. Results are analyzed using a nonparametric, order statistical analysis that allows quantitative differentiation of stochastic and phenomenological uncertainty. The sampled values of the decontamination factors are used to construct estimated probability density functions for the decontamination factor at confidence levels of 50%, 90% and 95%. The decontamination factors for pools 30, 50, 100, 200, 300, and 500 cm deep and subcooling levels of 0, 2, 5, 10, 20, 30, 50, and 70 degrees C are correlated by simple polynomial regression. These polynomial equations can be used to estimate decontamination factors at prescribed confidence levels

  8. MIANN models in medicinal, physical and organic chemistry.

    Science.gov (United States)

    González-Díaz, Humberto; Arrasate, Sonia; Sotomayor, Nuria; Lete, Esther; Munteanu, Cristian R; Pazos, Alejandro; Besada-Porto, Lina; Ruso, Juan M

    2013-01-01

    Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1) methods to quantify the molecular structure, type (2) methods to link the structure with the biological activity, and others. In particular, MARCH-INSIDE (MI), acronym for Markov Chain Invariants for Networks Simulation and Design, is a well-known method for QSAR analysis useful in step (1). In addition, the bio-inspired Artificial-Intelligence (AI) algorithms called Artificial Neural Networks (ANNs) are among the most powerful type (2) methods. We can combine MI with ANNs in order to seek QSAR models, a strategy which is called herein MIANN (MI & ANN models). One of the first applications of the MIANN strategy was in the development of new QSAR models for drug discovery. MIANN strategy has been expanded to the QSAR study of proteins, protein-drug interactions, and protein-protein interaction networks. In this paper, we review for the first time many interesting aspects of the MIANN strategy including theoretical basis, implementation in web servers, and examples of applications in Medicinal and Biological chemistry. We also report new applications of the MIANN strategy in Medicinal chemistry and the first examples in Physical and Organic Chemistry, as well. In so doing, we developed new MIANN models for several self-assembly physicochemical properties of surfactants and large reaction networks in organic synthesis. In some of the new examples we also present experimental results which were not published up to date.

  9. The global change research center atmospheric chemistry model

    Energy Technology Data Exchange (ETDEWEB)

    Moraes, Jr., Francis Perry [Oregon Graduate Inst. of Science and Technology, Portland, OR (United States)

    1995-01-01

    This work outlines the development of a new model of the chemistry of the natural atmosphere. The model is 2.5-dimensional, having spatial coordinates height, latitude, and, the half-dimension, land and ocean. The model spans both the troposphere and stratosphere, although the troposphere is emphasized and the stratosphere is simple and incomplete. The chemistry in the model includes the Ox, HOx, NOx, and methane cycles in a highly modular fashion which allows model users great flexibility in selecting simulation parameters. A detailed modeled sensitivity analysis is also presented. A key aspect of the model is its inclusion of clouds. The model uses current understanding of the distribution and optical thickness of clouds to determine the true radiation distribution in the atmosphere. As a result, detailed studies of the radiative effects of clouds on the distribution of both oxidant concentrations and trace gas removal are possible. This work presents a beginning of this study with model results and discussion of cloud effects on the hydroxyl radical.

  10. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    International Nuclear Information System (INIS)

    Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

    2011-01-01

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  11. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    Energy Technology Data Exchange (ETDEWEB)

    Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

    2011-10-15

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  12. Effective Momentum and heat flux models for simulation of stratification and mixing in a large pool of water

    International Nuclear Information System (INIS)

    Hua Li; Villanueva, W.; Kudinov, P.

    2012-06-01

    Performance of a boiling water reactor (BWR) containment is mostly determined by reliable operation of pressure suppression pool which serves as a heat sink to cool and condense steam released from the core vessel. Thermal stratification in the pool can significantly impede the pool's pressure suppression capacity. A source of momentum is required in order to break stratification and mix the pool. It is important to have reliable prediction of transient development of stratification and mixing in the pool in different regimes of steam injection. Previously, we have proposed to model the effect of steam injection on the mixing and stratification with the Effective Heat Source (EHS) and the Effective Momentum Source (EMS) models. The EHS model is used to provide thermal effect of steam injection on the pool, preserving heat and mass balance. The EMS model is used to simulate momentum induced by steam injection in different flow regimes. The EMS model is based on the combination of (1) synthetic jet theory, which predicts effective momentum if amplitude and frequency of flow oscillations in the pipe are given, and (2) model proposed by Aya and Nariai for prediction of the amplitude and frequency of oscillations at a given pool temperature and steam mass flux. The complete EHS/EMS models only require the steam mass flux, initial pool bulk temperature, and design-specific parameters, to predict thermal stratification and mixing in a pressure suppression pool. In this work we use EHS/EMS models implemented in containment thermal hydraulic code GOTHIC. The POOLEX/PPOOLEX experiments (Lappeenranta University of Technology, Finland) are utilized, to (a) quantify errors due to GOTHIC's physical models and numerical schemes, (b) propose necessary improvements in GOTHIC sub-grid scale modeling, and (c) validate our proposed models. Specifically the data from POOLEX STB-21 and PPOOLEX STR-03 and STR-04 tests are used for validation of the EHS and EMS models in this work. We

  13. Effective Momentum and heat flux models for simulation of stratification and mixing in a large pool of water

    Energy Technology Data Exchange (ETDEWEB)

    Hua Li; Villanueva, W.; Kudinov, P. [Royal Institute of Technology (KTH). Div. of Nuclear Power Safety, Stockholm (Sweden)

    2012-06-15

    Performance of a boiling water reactor (BWR) containment is mostly determined by reliable operation of pressure suppression pool which serves as a heat sink to cool and condense steam released from the core vessel. Thermal stratification in the pool can significantly impede the pool's pressure suppression capacity. A source of momentum is required in order to break stratification and mix the pool. It is important to have reliable prediction of transient development of stratification and mixing in the pool in different regimes of steam injection. Previously, we have proposed to model the effect of steam injection on the mixing and stratification with the Effective Heat Source (EHS) and the Effective Momentum Source (EMS) models. The EHS model is used to provide thermal effect of steam injection on the pool, preserving heat and mass balance. The EMS model is used to simulate momentum induced by steam injection in different flow regimes. The EMS model is based on the combination of (1) synthetic jet theory, which predicts effective momentum if amplitude and frequency of flow oscillations in the pipe are given, and (2) model proposed by Aya and Nariai for prediction of the amplitude and frequency of oscillations at a given pool temperature and steam mass flux. The complete EHS/EMS models only require the steam mass flux, initial pool bulk temperature, and design-specific parameters, to predict thermal stratification and mixing in a pressure suppression pool. In this work we use EHS/EMS models implemented in containment thermal hydraulic code GOTHIC. The POOLEX/PPOOLEX experiments (Lappeenranta University of Technology, Finland) are utilized, to (a) quantify errors due to GOTHIC's physical models and numerical schemes, (b) propose necessary improvements in GOTHIC sub-grid scale modeling, and (c) validate our proposed models. Specifically the data from POOLEX STB-21 and PPOOLEX STR-03 and STR-04 tests are used for validation of the EHS and EMS models in this

  14. Modeling and forecasting electricity price jumps in the Nord Pool power market

    DEFF Research Database (Denmark)

    Knapik, Oskar

    extreme prices and forecasting of the price jumps is crucial for risk management and market design. In this paper, we consider the problem of the impact of fundamental price drivers on forecasting of price jumps in NordPool intraday market. We develop categorical time series models which take into account......For risk management traders in the electricity market are mainly interested in the risk of negative (drops) or of positive (spikes) price jumps, i.e. the sellers face the risk of negative price jumps while the buyers face the risk of positive price jumps. Understanding the mechanism that drive...

  15. Bias correction in species distribution models: pooling survey and collection data for multiple species.

    Science.gov (United States)

    Fithian, William; Elith, Jane; Hastie, Trevor; Keith, David A

    2015-04-01

    Presence-only records may provide data on the distributions of rare species, but commonly suffer from large, unknown biases due to their typically haphazard collection schemes. Presence-absence or count data collected in systematic, planned surveys are more reliable but typically less abundant.We proposed a probabilistic model to allow for joint analysis of presence-only and survey data to exploit their complementary strengths. Our method pools presence-only and presence-absence data for many species and maximizes a joint likelihood, simultaneously estimating and adjusting for the sampling bias affecting the presence-only data. By assuming that the sampling bias is the same for all species, we can borrow strength across species to efficiently estimate the bias and improve our inference from presence-only data.We evaluate our model's performance on data for 36 eucalypt species in south-eastern Australia. We find that presence-only records exhibit a strong sampling bias towards the coast and towards Sydney, the largest city. Our data-pooling technique substantially improves the out-of-sample predictive performance of our model when the amount of available presence-absence data for a given species is scarceIf we have only presence-only data and no presence-absence data for a given species, but both types of data for several other species that suffer from the same spatial sampling bias, then our method can obtain an unbiased estimate of the first species' geographic range.

  16. Infusion and sampling site effects on two-pool model estimates of leucine metabolism

    International Nuclear Information System (INIS)

    Helland, S.J.; Grisdale-Helland, B.; Nissen, S.

    1988-01-01

    To assess the effect of site of isotope infusion on estimates of leucine metabolism infusions of alpha-[4,5-3H]ketoisocaproate (KIC) and [U- 14 C]leucine were made into the left or right ventricles of sheep and pigs. Blood was sampled from the opposite ventricle. In both species, left ventricular infusions resulted in significantly lower specific radioactivities (SA) of [ 14 C]leucine and [ 3 H]KIC. [ 14 C]KIC SA was found to be insensitive to infusion and sampling sites. [ 14 C]KIC was in addition found to be equal to the SA of [ 14 C]leucine only during the left heart infusions. Therefore, [ 14 C]KIC SA was used as the only estimate for [ 14 C]SA in the equations for the two-pool model. This model eliminated the influence of site of infusion and blood sampling on the estimates for leucine entry and reduced the impact on the estimates for proteolysis and oxidation. This two-pool model could not compensate for the underestimation of transamination reactions occurring during the traditional venous isotope infusion and arterial blood sampling

  17. Transient stratification modelling of a corium pool in a LWR vessel lower head

    International Nuclear Information System (INIS)

    Le Tellier, R.; Saas, L.; Bajard, S.

    2015-01-01

    Highlights: • A kinetic stratification model is proposed for the simulation of the in-vessel corium behaviour during a LWR severe accident. • The different associated “modes” of vessel failure by thermal focusing effect are highlighted and discussed. • A sensitivity study for a 1650 MWe GenIII PWR is presented with this model in order to illustrate the associated R&D issues. - Abstract: In the context of light water reactor severe accidents analysis, this paper is focused on one key parameter of in-vessel corium phenomenology: the immiscible phases stratification and its impact on the heat flux distribution at the corium pool lateral boundary with the so-called focusing effect related to a “thin” top metal phase and the potential vessel failure at that point. More particularly, based on the limited knowledge of the stratification transient phenomenon derived from the MASCA-RCW experiment, a basic model is proposed that can be used for corium in lower head sensitivity analyses. It has been implemented in the PROCOR platform developed at CEA Cadarache. A short parametric study on a simple hypothetical transient is presented in order to highlight the different focusing effect “modes” that can be encountered based on this in-vessel corium pool model. An early mode may occur during the formation of the top metal layer while two other modes may appear later during the thinning of this top metal layer because of thermochemically induced mass transfers. Some associated relevant parameters (model or scenario-dependent) and modelling issues are mentioned and illustrated with some results of a Monte-Carlo based sensitivity calculation on the transient behaviour of the corium in the lower head of a 1650 MWe GenIII PWR. Within the limiting modelling hypotheses, the thermal modelling of the steel layer for small (centimetre) heights and the mass diffusivity (limited in this case to the uranium diffusivity in the oxidic layer) are main sensitive parameters

  18. Solving vertical transport and chemistry in air pollution models

    International Nuclear Information System (INIS)

    Berkvens, P.J.F.; Botchev, M.A.; Verwer, J.G.; Krol, M.C.; Peters, W.

    2000-01-01

    For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature. The popular alternative, standard operator splitting, introduces artificial transients for short-lived species. This complicates the chemistry solution, easily causing large errors for such species. In the framework of an operational global air pollution model, we focus on the problem formed by chemistry and vertical transport, which is based on diffusion, cloud-related vertical winds, and wet deposition. Its specific nature leads to full Jacobian matrices, ruling out standard implicit integration. We compare Strang operator splitting with two alternatives: source splitting and an (unsplit) Rosenbrock method with approximate matrix factorization, all having equal computational cost. The comparison is performed with real data. All methods are applied with half-hour time steps, and give good accuracies. Rosenbrock is the most accurate, and source splitting is more accurate than Strang splitting. Splitting errors concentrate in short-lived species sensitive to solar radiation and species with strong emissions and depositions. 30 refs

  19. Computational Tools To Model Halogen Bonds in Medicinal Chemistry.

    Science.gov (United States)

    Ford, Melissa Coates; Ho, P Shing

    2016-03-10

    The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

  20. Matching soil grid unit resolutions with polygon unit scales for DNDC modelling of regional SOC pool

    Science.gov (United States)

    Zhang, H. D.; Yu, D. S.; Ni, Y. L.; Zhang, L. M.; Shi, X. Z.

    2015-03-01

    Matching soil grid unit resolution with polygon unit map scale is important to minimize uncertainty of regional soil organic carbon (SOC) pool simulation as their strong influences on the uncertainty. A series of soil grid units at varying cell sizes were derived from soil polygon units at the six map scales of 1:50 000 (C5), 1:200 000 (D2), 1:500 000 (P5), 1:1 000 000 (N1), 1:4 000 000 (N4) and 1:14 000 000 (N14), respectively, in the Tai lake region of China. Both format soil units were used for regional SOC pool simulation with DeNitrification-DeComposition (DNDC) process-based model, which runs span the time period 1982 to 2000 at the six map scales, respectively. Four indices, soil type number (STN) and area (AREA), average SOC density (ASOCD) and total SOC stocks (SOCS) of surface paddy soils simulated with the DNDC, were attributed from all these soil polygon and grid units, respectively. Subjecting to the four index values (IV) from the parent polygon units, the variation of an index value (VIV, %) from the grid units was used to assess its dataset accuracy and redundancy, which reflects uncertainty in the simulation of SOC. Optimal soil grid unit resolutions were generated and suggested for the DNDC simulation of regional SOC pool, matching with soil polygon units map scales, respectively. With the optimal raster resolution the soil grid units dataset can hold the same accuracy as its parent polygon units dataset without any redundancy, when VIV indices was assumed as criteria to the assessment. An quadratic curve regression model y = -8.0 × 10-6x2 + 0.228x + 0.211 (R2 = 0.9994, p < 0.05) was revealed, which describes the relationship between optimal soil grid unit resolution (y, km) and soil polygon unit map scale (1:x). The knowledge may serve for grid partitioning of regions focused on the investigation and simulation of SOC pool dynamics at certain map scale.

  1. Reducing Moose-Vehicle Collisions through Salt Pool Removal and Displacement: an Agent-Based Modeling Approach

    OpenAIRE

    Paul D. Grosman; Jochen A. G. Jaeger; Pascale M. Biron; Christian Dussault; Jean-Pierre Ouellet

    2009-01-01

    Between 1990 and 2002, more than 200 moose-vehicle collisions occurred each year in Quebec, including about 50/yr in the Laurentides Wildlife Reserve. One cause is the presence of roadside salt pools that attract moose near roads in the spring and summer. Using the computer simulation technique of agent-based modeling, this study investigated whether salt pool removal and displacement, i.e., a compensatory salt pool set up 100 to 1500 m away from the road shoulder, would reduce the number of ...

  2. Reducing Moose-Vehicle Collisions through Salt Pool Removal and Displacement: an Agent-Based Modeling Approach

    Directory of Open Access Journals (Sweden)

    Paul D. Grosman

    2009-12-01

    Full Text Available Between 1990 and 2002, more than 200 moose-vehicle collisions occurred each year in Quebec, including about 50/yr in the Laurentides Wildlife Reserve. One cause is the presence of roadside salt pools that attract moose near roads in the spring and summer. Using the computer simulation technique of agent-based modeling, this study investigated whether salt pool removal and displacement, i.e., a compensatory salt pool set up 100 to 1500 m away from the road shoulder, would reduce the number of moose-vehicle collisions. Moose road crossings were used as a proxy measure. A GPS telemetry data set consisting of approximately 200,000 locations of 47 moose over 2 yr in the Laurentides Wildlife Reserve was used as an empirical basis for the model. Twelve moose were selected from this data set and programmed in the model to forage and travel in the study area. Five parameters with an additional application of stochasticity were used to determine moose movement between forest polygons. These included food quality; cover quality, i.e., protection from predators and thermal stress; proximity to salt pools; proximity to water; and slope. There was a significant reduction in road crossings when either all or two thirds of the roadside salt pools were removed, with and/or without salt pool displacement. With 100% salt pool removal, the reduction was greater (49% without compensatory salt pools than with them (18%. When two thirds of the salt pools were removed, the reduction was the same with and without compensatory salt pools (16%. Although moose-vehicle collisions are not a significant mortality factor for the moose population in the Laurentides Wildlife Reserve, in areas with higher road densities, hunting pressure, and/or predator densities it could mean the difference between a stable and a declining population, and salt pool removal could be part of a good mitigation plan to halt population declines. This model can be used, with improvements such as

  3. A Heat Transfer Model for a Stratified Corium-Metal Pool in the Lower Plenum of a Nuclear Reactor

    International Nuclear Information System (INIS)

    Sohal, M.S.; Siefken, L.J.

    1999-01-01

    This preliminary design report describes a model for heat transfer in a corium-metal stratified pool. It was decided to make use of the existing COUPLE model. Currently available correlations for natural convection heat transfer in a pool with and without internal heat generation were obtained. The appropriate correlations will be incorporated in the existing COUPLE model. Heat conduction and solidification modeling will be done with existing algorithms in the COUPLE. Assessment of the new model will be done by simple energy conservation problems

  4. MELCOR Modeling of Air-Cooled PWR Spent Fuel Assemblies in Water empty Fuel Pools

    Energy Technology Data Exchange (ETDEWEB)

    Herranz, L. E.; Lopez, C.

    2013-07-01

    The OECD Spent Fuel Project (SFP) investigated fuel degradation in case of a complete Loss-Of- Coolant-Accident in a PWR spent fuel pool. Analyses of the SFP PWR ignition tests have been conducted with the 1.86.YT.3084.SFP MELCOR version developed by SNL. The main emphasis has been placed on assessing the MELCOR predictive capability to get reasonable estimates of time-to-ignition and fire front propagation under two configurations: hot neighbor (i.e., adiabatic scenario) and cold neighbor (i.e., heat transfer to adjacent fuel assemblies). A detailed description of hypotheses and approximations adopted in the MELCOR model are provided in the paper. MELCOR results accuracy was notably different between both scenarios. The reasons are highlighted in the paper and based on the results understanding a set of remarks concerning scenarios modeling is given.

  5. Assessment of three turbulence model performances in predicting water jet flow plunging into a liquid pool

    Directory of Open Access Journals (Sweden)

    Zidouni Kendil Faiza

    2010-01-01

    Full Text Available The main purpose of the current study is to numerically investigate, through computational fluid dynamics modeling, a water jet injected vertically downward through a straight circular pipe into a water bath. The study also aims to obtain a better understanding of jet behavior, air entrainment and the dispersion of bubbles in the developing flow region. For these purposes, three dimensional air and water flows were modeled using the volume of fluid technique. The equations in question were formulated using the density and viscosity of a 'gas-liquid mixture', described in terms of the phase volume fraction. Three turbulence models with a high Reynolds number have been considered i. e. the standard k-e model, realizable k-e model, and Reynolds stress model. The predicted flow patterns for the realizable k-e model match well with experimental measurements found in available literature. Nevertheless, some discrepancies regarding velocity relaxation and turbulent momentum distribution in the pool are still observed for both the standard k-e and the Reynolds stress model.

  6. Integrated modeling and characterization of local crack chemistry

    International Nuclear Information System (INIS)

    Savchik, J.A.; Burke, M.S.

    1995-01-01

    The MULTEQ computer program has become an industry wide tool which can be used to calculate the chemical composition in a flow occluded region as the solution within concentrates due to a local boiling process. These results can be used to assess corrosion concerns in plant equipment such as steam generators. Corrosion modeling attempts to quantify corrosion assessments by accounting for the mass transport processes involved in the corrosion mechanism. MULTEQ has played an ever increasing role in defining the local chemistry for such corrosion models. This paper will outline how the integration of corrosion modeling with the analysis of corrosion films and deposits can lead to the development of a useful modeling tool, wherein MULTEQ is interactively linked to a diffusion and migration transport process. This would provide a capability to make detailed inferences of the local crack chemistry based on the analyses of the local corrosion films and deposits inside a crack and thus provide guidance for chemical fixes to avoid cracking. This methodology is demonstrated for a simple example of a cracked tube. This application points out the utility of coupling MULTEQ with a mass transport process and the feasibility of an option in a future version of MULTEQ that would permit relating film and deposit analyses to the local chemical environment. This would increase the amount of information obtained from removed tube analyses and laboratory testing that can contribute to an overall program for mitigating tubing and crevice corrosion

  7. Metadynamics for training neural network model chemistries: A competitive assessment

    Science.gov (United States)

    Herr, John E.; Yao, Kun; McIntyre, Ryker; Toth, David W.; Parkhill, John

    2018-06-01

    Neural network model chemistries (NNMCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improving these models is to add layers of physical detail, especially long-range forces. At short range, however, these models are data driven and data limited. Little is systematically known about how data should be sampled, and "test data" chosen randomly from some sampling techniques can provide poor information about generality. If the sampling method is narrow, "test error" can appear encouragingly tiny while the model fails catastrophically elsewhere. In this manuscript, we competitively evaluate two common sampling methods: molecular dynamics (MD), normal-mode sampling, and one uncommon alternative, Metadynamics (MetaMD), for preparing training geometries. We show that MD is an inefficient sampling method in the sense that additional samples do not improve generality. We also show that MetaMD is easily implemented in any NNMC software package with cost that scales linearly with the number of atoms in a sample molecule. MetaMD is a black-box way to ensure samples always reach out to new regions of chemical space, while remaining relevant to chemistry near kbT. It is a cheap tool to address the issue of generalization.

  8. Integrated modeling and characterization of local crack chemistry

    International Nuclear Information System (INIS)

    Savchik, J.A.; Burke, M.S.

    1996-01-01

    The MULTEQ computer program has become an industry wide tool which can be used to calculate the chemical composition in a flow occluded region as the solution within concentrates due to a local boiling process. These results can be used to assess corrosion concerns in plant equipment such as steam generators. Corrosion modeling attempts to quantify corrosion assessments by accounting for the mass transport processes involved in the corrosion mechanism. MULTEQ has played an ever increasing role in defining the local chemistry for such corrosion models. This paper will outline how the integration of corrosion modeling with the analysis of corrosion films and deposits can lead to the development of a useful modeling tool, wherein MULTEQ is interactively linked to a diffusion and migration transport process. This would provide a capability to make detailed inferences of the local crack chemistry based on the analyses of the local corrosion films and deposits inside a crack and thus provide guidance for chemical fixes to avoid cracking. This methodology is demonstrated for a simple example of a cracked tube. This application points out the utility of coupling MULTEQ with a mass transport process and the feasibility of an option in a future version of MULTEQ that would permit relating film and deposit analyses to the local chemical environment. This would increase the amount of information obtained from removed tube analyses and laboratory testing that can contribute to an overall program for mitigating tubing and crevice corrosion

  9. The extrapolar SWIFT-model: Fast stratospheric ozone chemistry for global climate models

    OpenAIRE

    Kreyling, Daniel

    2016-01-01

    The goal of this PhD-thesis was the development of a fast yet accurate chemistry scheme for an interactive calculation of the extrapolar stratospheric ozone layer. The SWIFT-model is mainly intended for use in Global Climate Models (GCMs). For computing-time reasons GCMs often do not employ full stratospheric chemistry modules, but use prescribed ozone instead. This method does not consider the interaction between atmospheric dynamics and the ozone layer and can neither resolve the inter-annu...

  10. Exciting Pools

    Science.gov (United States)

    Wright, Bradford L.

    1975-01-01

    Advocates the creation of swimming pool oscillations as part of a general investigation of mechanical oscillations. Presents the equations, procedure for deriving the slosh modes, and methods of period estimation for exciting swimming pool oscillations. (GS)

  11. SWIFT: Semi-empirical and numerically efficient stratospheric ozone chemistry for global climate models

    OpenAIRE

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2015-01-01

    The SWIFT model is a fast yet accurate chemistry scheme for calculating the chemistry of stratospheric ozone. It is mainly intended for use in Global Climate Models (GCMs), Chemistry Climate Models (CCMs) and Earth System Models (ESMs). For computing time reasons these models often do not employ full stratospheric chem- istry modules, but use prescribed ozone instead. This can lead to insufficient representation between stratosphere and troposphere. The SWIFT stratospheric ozone chem...

  12. Chemistry and Transport In a Multi-Dimensional Model

    Science.gov (United States)

    Yung, Yuk L.; Allen, M.; Zurek, R. W.; Salawitch, R. J.

    2002-01-01

    The focus of the work funded under this proposal is the exchange between the stratosphere and the troposphere, and between the troposphere and the blaspheme. These two interfaces represent the frontiers of atmospheric chemistry. It is the combination of exchange processes at both interfaces that ultimately controls how the blaspheme (including human activities) affects the ozone layer. The modeling work was motivated by and attempts to integrate information obtained by aircraft, spacecraft, shuttle and oceanic measurements. The model development and research activities accomplished in the past three years provide a technical and intellectual basis for the research in this group. The innovative part of our research program is related to the IAV of ozone and the hydrological cycle. Other related but independently supported work include the study of isotopic fractionation of atmospheric species, e.g., N2O and CO2. Our theory suggests that we now have the ability to probe the middle atmosphere at a level of sensitivity where subtle details such as the isotopic composition of simple molecules can yield measurable systematic effects. This creates the possibility for probing the chemistry and dynamics of the middle atmosphere using all of the N2O and CO2 isotopologues. In the following we will briefly describe the model development and review the highlights of recent accomplishments.

  13. Application of modeling to local chemistry in PWR steam generators

    International Nuclear Information System (INIS)

    Fauchon, C.; Millett, P.J.; Ollar, P.

    1998-01-01

    Localized corrosion of the SG tubes and other components is due to the presence of an aggressive environment in local crevices and occluded regions. In crevices and on vertical and horizontal tube surfaces, corrosion products and particulate matter can accumulate in the form of porous deposits. The SG water contains impurities at extremely low levels (ppb). Low levels of non-volatile impurities, however, can be efficiently concentrated in crevices and sludge piles by a thermal hydraulic mechanism. The temperature gradient across the SG tube coupled with local flow starvation, produces local boiling in the sludge and crevices. Since mass transfer processes are inhibited in these geometries, the residual liquid becomes enriched in many of the species present in the SG water. The resulting concentrated solutions have been shown to be aggressive and can corrode the SG materials. This corrosion may occur under various conditions which result in different types of attack such as pitting, stress corrosion cracking, wastage and denting. A major goal of EPRI's research program has been the development of models of the concentration process and the resulting chemistry. An improved understanding should eventually allow utilities to reduce or eliminate the corrosion by the appropriate manipulation of the steam generator water chemistry and or crevice conditions. The application of these models to experimental data obtained for prototypical SG tube support crevices is described in this paper. The models adequately describe the key features of the experimental data allowing extrapolations to be made to plant conditions. (author)

  14. Efficacy of Alteplase in a Mouse Model of Acute Ischemic Stroke: A Retrospective Pooled Analysis.

    Science.gov (United States)

    Orset, Cyrille; Haelewyn, Benoit; Allan, Stuart M; Ansar, Saema; Campos, Francesco; Cho, Tae Hee; Durand, Anne; El Amki, Mohamad; Fatar, Marc; Garcia-Yébenes, Isaac; Gauberti, Maxime; Grudzenski, Saskia; Lizasoain, Ignacio; Lo, Eng; Macrez, Richard; Margaill, Isabelle; Maysami, Samaneh; Meairs, Stephen; Nighoghossian, Norbert; Orbe, Josune; Paramo, Jose Antonio; Parienti, Jean-Jacques; Rothwell, Nancy J; Rubio, Marina; Waeber, Christian; Young, Alan R; Touzé, Emmanuel; Vivien, Denis

    2016-05-01

    The debate over the fact that experimental drugs proposed for the treatment of stroke fail in the translation to the clinical situation has attracted considerable attention in the literature. In this context, we present a retrospective pooled analysis of a large data set from preclinical studies, to examine the effects of early versus late administration of intravenous recombinant tissue-type plasminogen activator. We collected data from 26 individual studies from 9 international centers (13 researchers; 716 animals) that compared recombinant tissue-type plasminogen activator with controls, in a unique mouse model of thromboembolic stroke induced by an in situ injection of thrombin into the middle cerebral artery. Studies were classified into early (stroke in mice. The power analysis reveals that a multicenter trial would require 123 animals per group instead of 40 for a single-center trial. © 2016 American Heart Association, Inc.

  15. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David

    2016-01-01

    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  16. Chemistry resolved kinetic flow modeling of TATB based explosives

    Science.gov (United States)

    Vitello, Peter; Fried, Laurence E.; William, Howard; Levesque, George; Souers, P. Clark

    2012-03-01

    Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502.

  17. Laboratory Experiments and Modeling of Pooled NAPL Dissolution in Porous Media

    Science.gov (United States)

    Copty, N. K.; Sarikurt, D. A.; Gokdemir, C.

    2017-12-01

    The dissolution of non-aqueous phase liquids (NAPLs) entrapped in porous media is commonly modeled at the continuum scale as the product of a chemical potential and an interphase mass transfer coefficient, the latter expressed in terms of Sherwood correlations that are related to flow and porous media properties. Because of the lack of precise estimates of the interface area separating the NAPL and aqueous phase, numerous studies have lumped the interfacial area into the interphase mass transfer coefficient. In this paper controlled dissolution experiments from a pooled NAPL were conducted. The immobile NAPL mass is placed at the bottom of a flow cell filled with porous media with water flowing on top. Effluent aqueous phase concentrations were measured for a wide range of aqueous phase velocities and for two types of porous media. To interpret the experimental results, a two-dimensional pore network model of the NAPL dissolution was developed. The well-defined geometry of the NAPL-water interface and the observed effluent concentrations were used to compute best-fit mass transfer coefficients and non-lumped Sherwood correlations. Comparing the concentrations predicted with the pore network model to simple previously used one-dimensional analytic solutions indicates that the analytic model which ignores the transverse dispersion can lead to over-estimation of the mass transfer coefficient. The predicted Sherwood correlations are also compared to previously published data and implications on NAPL remediation strategies are discussed.

  18. The Nordic power exchange Nord pool and the Nordic model for a liberalised power market

    International Nuclear Information System (INIS)

    Houmoller, A. P.

    2000-01-01

    As the first countries in the world, the Nordic countries Norway, Sweden, Finland and denmark have established a common, multinational power exchange. By means of this common power exchange, these countries also have established a common power market. this is also the first - and for the time being - the only place in the world, where you can find a multinational, truly competitive power market. This Nordic model has attracted much interest from other countries in Europe, Asia, North America and South America. The presentation will explain, how the common power exchange makes it possible for the four countries and the five system operators in Scandinavia physically and financially to operate a common, multinational, competitive power market. The presentation will explain how this systems works in the Nordic countries by discussion the following items: - The non-commercial players: The Transmission System Operators and the local grid operators; - The market players: the producers, the retailers, the traders, the brokers and the end users; - The access to the grid: The point tariff system; - The fairness towards the market players and the security of supply: The balancing power and the regulating power; - The power exchange handles bottlenecks in the grid. The presentation will explain how this is done and will demonstrate how this gives the power market a bottleneck handing method which:- Is neutral and fair towards all the market players, - Ensures that all the capacity of any bottleneck is utilised during every hour of operation, - Is extremely easy to use for the Transmission System Operators - also if the bottleneck is cross-border bottleneck; - The Nord Pool spot market Elspot; - The Nord Pool futures market Eltermin; - Area prices; - How financial contracts replace physical contracts when the power market is liberalised; - The day-to-day market and the market for long-term contracts in a liberalised power market; - How to eliminate the c ounter party risk

  19. Restoration of oligodendrocyte pools in a mouse model of chronic cerebral hypoperfusion.

    Directory of Open Access Journals (Sweden)

    Jamie McQueen

    Full Text Available Chronic cerebral hypoperfusion, a sustained modest reduction in cerebral blood flow, is associated with damage to myelinated axons and cognitive decline with ageing. Oligodendrocytes (the myelin producing cells and their precursor cells (OPCs may be vulnerable to the effects of hypoperfusion and in some forms of injury OPCs have the potential to respond and repair damage by increased proliferation and differentiation. Using a mouse model of cerebral hypoperfusion we have characterised the acute and long term responses of oligodendrocytes and OPCs to hypoperfusion in the corpus callosum. Following 3 days of hypoperfusion, numbers of OPCs and mature oligodendrocytes were significantly decreased compared to controls. However following 1 month of hypoperfusion, the OPC pool was restored and increased numbers of oligodendrocytes were observed. Assessment of proliferation using PCNA showed no significant differences between groups at either time point but showed reduced numbers of proliferating oligodendroglia at 3 days consistent with the loss of OPCs. Cumulative BrdU labelling experiments revealed higher numbers of proliferating cells in hypoperfused animals compared to controls and showed a proportion of these newly generated cells had differentiated into oligodendrocytes in a subset of animals. Expression of GPR17, a receptor important for the regulation of OPC differentiation following injury, was decreased following short term hypoperfusion. Despite changes to oligodendrocyte numbers there were no changes to the myelin sheath as revealed by ultrastructural assessment and fluoromyelin however axon-glial integrity was disrupted after both 3 days and 1 month hypoperfusion. Taken together, our results demonstrate the initial vulnerability of oligodendroglial pools to modest reductions in blood flow and highlight the regenerative capacity of these cells.

  20. Modeling of meteorology, chemistry and aerosol for the 2017 Utah Winter Fine Particle Study

    Science.gov (United States)

    McKeen, S. A.; Angevine, W. M.; McDonald, B.; Ahmadov, R.; Franchin, A.; Middlebrook, A. M.; Fibiger, D. L.; McDuffie, E. E.; Womack, C.; Brown, S. S.; Moravek, A.; Murphy, J. G.; Trainer, M.

    2017-12-01

    The Utah Winter Fine Particle Study (UWFPS-17) field project took place during January and February of 2017 within the populated region of the Great Salt Lake, Utah. The study focused on understanding the meteorology and chemistry associated with high particulate matter (PM) levels often observed near Salt Lake City during stable wintertime conditions. Detailed composition and meteorological observations were taken from the NOAA Twin-Otter aircraft and several surface sites during the study period, and extremely high aerosol conditions were encountered for two cold-pool episodes occurring in the last 2 weeks of January. A clear understanding of the photochemical and aerosol processes leading to these high PM events is still lacking. Here we present high spatiotemporal resolution simulations of meteorology, PM and chemistry over Utah from January 13 to February 1, 2017 using the WRF/Chem photochemical model. Correctly characterizing the meteorology is difficult due to the complex terrain and shallow inversion layers. We discuss the approach and limitations of the simulated meteorology, and evaluate low-level pollutant mixing using vertical profiles from missed airport approaches by the NOAA Twin-Otter performed routinely during each flight. Full photochemical simulations are calculated using NOx, ammonia and VOC emissions from the U.S. EPA NEI-2011 emissions inventory. Comparisons of the observed vertical column amounts of NOx, ammonia, aerosol nitrate and ammonium with model results shows the inventory estimates for ammonia emissions are low by a factor of four and NOx emissions are low by nearly a factor of two. The partitioning of both nitrate and NH3 between gas and particle phase depends strongly on the NH3 and NOx emissions to the model and calculated NOx to nitrate conversion rates. These rates are underestimated by gas-phase chemistry alone, even though surface snow albedo increases photolysis rates by nearly a factor of two. Several additional conversion

  1. Modeling of interaction of multiple vent pipes in a pressure suppression pool

    Energy Technology Data Exchange (ETDEWEB)

    Timperi, A.; Chauhan, M.; Paettikangas, T.; Niemi, J. (VTT Technical Research Centre of Finland (Finland))

    2012-04-15

    Calculations of direct-contact condensation in the pressure suppression pool have been performed. Partial pressure model for the condensation of pure vapor is used for the condensation, which makes possible modeling of the condensation of pure vapor. The heat and mass transfer during condensation is studied in detail for experiment PAR-10 in the PPOOLEX facility. The rapid collapse of a steam bubble in PPOOLEX experiment COL-01 has been analyzed with the new Eulerian model of Abaqus. By observing the collapse behavior, the pressure variation inside the bubble was fitted with the experiment. The effect of system size on the pressure peak was also examined; these results can be used for studying more thoroughly the scaling of the experimental results to full-scale in future. The desynchronization of chugging events in the two vent experiment PAR-10 was studied. The statistical distribution of desynchronization was determined from the measured pressure data and compared to results obtained in a seven vent pipe experiment found from literature. The response of BWR containment during desynchronized chugging events and with varying speeds of sound was numerically computed using direct time integration and modal dynamics procedure available in Abaqus. (Author)

  2. Implementation of an Online Chemistry Model to a Large Eddy Simulation Model (PALM-4U0

    Science.gov (United States)

    Mauder, M.; Khan, B.; Forkel, R.; Banzhaf, S.; Russo, E. E.; Sühring, M.; Kanani-Sühring, F.; Raasch, S.; Ketelsen, K.

    2017-12-01

    Large Eddy Simulation (LES) models permit to resolve relevant scales of turbulent motion, so that these models can capture the inherent unsteadiness of atmospheric turbulence. However, LES models are so far hardly applied for urban air quality studies, in particular chemical transformation of pollutants. In this context, BMBF (Bundesministerium für Bildung und Forschung) funded a joint project, MOSAIK (Modellbasierte Stadtplanung und Anwendung im Klimawandel / Model-based city planning and application in climate change) with the main goal to develop a new highly efficient urban climate model (UCM) that also includes atmospheric chemical processes. The state-of-the-art LES model PALM; Maronga et al, 2015, Geosci. Model Dev., 8, doi:10.5194/gmd-8-2515-2015), has been used as a core model for the new UCM named as PALM-4U. For the gas phase chemistry, a fully coupled 'online' chemistry model has been implemented into PALM. The latest version of the Kinetic PreProcessor (KPP) Version 2.3, has been utilized for the numerical integration of chemical species. Due to the high computational demands of the LES model, compromises in the description of chemical processes are required. Therefore, a reduced chemistry mechanism, which includes only major pollutants namely O3, NO, NO2, CO, a highly simplified VOC chemistry and a small number of products have been implemented. This work shows preliminary results of the advection, and chemical transformation of atmospheric pollutants. Non-cyclic boundaries have been used for inflow and outflow in east-west directions while periodic boundary conditions have been implemented to the south-north lateral boundaries. For practical applications, our approach is to go beyond the simulation of single street canyons to chemical transformation, advection and deposition of air pollutants in the larger urban canopy. Tests of chemistry schemes and initial studies of chemistry-turbulence, transport and transformations are presented.

  3. Development and validation of effective models for simulation of stratification and mixing phenomena in a pool of water

    International Nuclear Information System (INIS)

    Li, H.; Kudinov, P.; Villanueva, W.

    2011-06-01

    This work pertains to the research program on Containment Thermal-Hydraulics at KTH. The objective is to evaluate and improve performance of methods, which are used to analyze thermal-hydraulics of steam suppression pools in a BWR plant under different abnormal transient and accident conditions. The pressure suppression pool was designed to have the capability as a heat sink to cool and condense steam released from the core vessel and/or main steam line during loss of coolant accident (LOCA) or opening of safety relief valve in normal operation of BWRs. For the case of small flow rates of steam influx, thermal stratification could develop on the part above the blowdown pipe exit and significantly impede the pool's pressure suppression capacity. Once steam flow rate increases significantly, momentum introduced by the steam injection and/or periodic expansion and collapse of large steam bubbles due to direct contact condensation can destroy stratified layers and lead to mixing of the pool water. We use CFD-like model of the general purpose thermal-hydraulic code GOTHIC for addressing the issues of stratification and mixing in the pool. In the previous works we have demonstrated that accurate and computationally efficient prediction of the pool thermal-hydraulics in the scenarios with transition between thermal stratification and mixing, presents a computational challenge. The reason is that direct contact condensation phenomena, which drive oscillatory motion of the water in the blowdown pipes, are difficult to simulate with original GOTHIC models because of appearance of artificial oscillations due to numerical disturbances. To resolve this problem we propose to model the effect of steam injection on the mixing and stratification with the Effective Heat Source (EHS) model and the Effective Momentum Source (EMS) model. We use POOLEX/PPOOLEX experiment (Lappeenranta University of Technology in Finland), in order to (a) quantify errors due to GOTHIC's physical models

  4. Development and validation of effective models for simulation of stratification and mixing phenomena in a pool of water

    Energy Technology Data Exchange (ETDEWEB)

    Li, H.; Kudinov, P.; Villanueva, W. (Royal Institute of Technology (KTH). Div. of Nuclear Power Safety (Sweden))

    2011-06-15

    This work pertains to the research program on Containment Thermal-Hydraulics at KTH. The objective is to evaluate and improve performance of methods, which are used to analyze thermal-hydraulics of steam suppression pools in a BWR plant under different abnormal transient and accident conditions. The pressure suppression pool was designed to have the capability as a heat sink to cool and condense steam released from the core vessel and/or main steam line during loss of coolant accident (LOCA) or opening of safety relief valve in normal operation of BWRs. For the case of small flow rates of steam influx, thermal stratification could develop on the part above the blowdown pipe exit and significantly impede the pool's pressure suppression capacity. Once steam flow rate increases significantly, momentum introduced by the steam injection and/or periodic expansion and collapse of large steam bubbles due to direct contact condensation can destroy stratified layers and lead to mixing of the pool water. We use CFD-like model of the general purpose thermal-hydraulic code GOTHIC for addressing the issues of stratification and mixing in the pool. In the previous works we have demonstrated that accurate and computationally efficient prediction of the pool thermal-hydraulics in the scenarios with transition between thermal stratification and mixing, presents a computational challenge. The reason is that direct contact condensation phenomena, which drive oscillatory motion of the water in the blowdown pipes, are difficult to simulate with original GOTHIC models because of appearance of artificial oscillations due to numerical disturbances. To resolve this problem we propose to model the effect of steam injection on the mixing and stratification with the Effective Heat Source (EHS) model and the Effective Momentum Source (EMS) model. We use POOLEX/PPOOLEX experiment (Lappeenranta University of Technology in Finland), in order to (a) quantify errors due to GOTHIC

  5. An analytic model of pool boiling critical heat flux on an immerged downward facing curved surface

    International Nuclear Information System (INIS)

    He, Hui; Pan, Liang-ming; Wu, Yao; Chen, De-qi

    2015-01-01

    Highlights: • Thin liquid film and supplement of liquid contribute to the CHF. • CHF increases from the bottom to the upper of the lowerhead. • Evaporation of thin liquid film is dominant nearby bottom region. • The subcooling has significant effects on the CHF. - Abstract: In this paper, an analytical model of the critical heat flux (CHF) on the downward facing curved surface for pool boiling has been proposed, which hypothesizes that the CHF on the downward facing curved is composed of two parts, i.e. the evaporation of the thin liquid film underneath the elongated bubble adhering to the lower head outer surface and the depletion of supplement of liquid due to the relative motion of vapor bubbles along with the downward facing curved. The former adopts the Kelvin–Helmholtz instability analysis of vapor–liquid interface of the vapor jets which penetrating in the thin liquid film. When the heat flux closing to the CHF point, the vapor–liquid interface becomes highly distorted, which block liquid to feed the thin liquid film and the thin liquid film will dry out gradually. While the latter considers that the vapor bubbles move along with the downward facing curved surface, and the liquid in two-phase boundary layer enter the liquid film that will be exhausted when the CHF occurs. Based on the aforementioned mechanism and the energy balance between the thin liquid film evaporation and water feeding, and taking the subcooling of the bulk water into account, the mathematic model about the downward facing curved surface CHF has been proposed. The CHF of the downward facing curved surface for pool boiling increases along with the downward facing orientation except in the vicinity of bottom center region, because in this region the vapor bubble almost stagnates and the evaporation of the thin liquid film is dominant. In addition, the subcooling has significant effect on the CHF. Comparing the result of this model with the published experimental results show

  6. Modelling the geometry of a moving laser melt pool and deposition track via energy and mass balances

    Energy Technology Data Exchange (ETDEWEB)

    Pinkerton, Andrew J; Li Lin [Laser Processing Research Centre, Department of Mechanical, Aerospace and Manufacturing Engineering, University of Manchester Institute of Science and Technology, PO Box 88, Sackville Street, Manchester M60 1QD (United Kingdom)

    2004-07-21

    The additive manufacturing technique of laser direct metal deposition allows multiple tracks of full density metallic material to be built to form complex parts for rapid tooling and manufacture. Practical results and theoretical models have shown that the geometries of the tracks are governed by multiple factors. Original work with single layer cladding identified three basic clad profiles but, so far, models of multiple layer, powder-feed deposition have been based on only two of them. At higher powder mass flow rates, experimental results have shown that a layer's width can become greater than the melt pool width at the substrate surface, but previous analytical models have not been able to accommodate this. In this paper, a model based on this third profile is established and experimentally verified. The model concentrates on mathematical analysis of the melt pool and establishes mass and energy balances based on one-dimensional heat conduction to the substrate. Deposition track limits are considered as arcs of circles rather than of ellipses, as used in most established models, reflecting the dominance of surface tension forces in the melt pool, and expressions for elongation of the melt pool with increasing traverse speed are incorporated. Trends in layer width and height with major process parameters are captured and predicted layer dimensions correspond well to the experimental values.

  7. Flowfield and Radiation Analysis of Missile Exhaust Plumes Using a Turbulent-Chemistry Interaction Model

    National Research Council Canada - National Science Library

    Calhoon, W. H; Kenzakowski, D. C

    2000-01-01

    ... components and missile defense systems. Current engineering level models neglect turbulent-chemistry interactions and typically underpredict the intensity of plume afterburning and afterburning burnout...

  8. Profitable pooling; Profitables Pooling

    Energy Technology Data Exchange (ETDEWEB)

    Zimmermann, Joerg-Rainer

    2011-09-15

    Many electric utilities are well prepared for the new 'market premium' that will be introduced with the amended EEG. If they are right in their assumptions, several thousands of MW of wind power may be traded by the new direct marketing model from 2012. But only big portfolios will have good chances in the long run.

  9. Models of gas-grain chemistry in interstellar cloud cores with a stochastic approach to surface chemistry

    Science.gov (United States)

    Stantcheva, T.; Herbst, E.

    2004-08-01

    We present a gas-grain model of homogeneous cold cloud cores with time-independent physical conditions. In the model, the gas-phase chemistry is treated via rate equations while the diffusive granular chemistry is treated stochastically. The two phases are coupled through accretion and evaporation. A small network of surface reactions accounts for the surface production of the stable molecules water, formaldehyde, methanol, carbon dioxide, ammonia, and methane. The calculations are run for a time of 107 years at three different temperatures: 10 K, 15 K, and 20 K. The results are compared with those produced in a totally deterministic gas-grain model that utilizes the rate equation method for both the gas-phase and surface chemistry. The results of the different models are in agreement for the abundances of the gaseous species except for later times when the surface chemistry begins to affect the gas. The agreement for the surface species, however, is somewhat mixed. The average abundances of highly reactive surface species can be orders of magnitude larger in the stochastic-deterministic model than in the purely deterministic one. For non-reactive species, the results of the models can disagree strongly at early times, but agree to well within an order of magnitude at later times for most molecules. Strong exceptions occur for CO and H2CO at 10 K, and for CO2 at 20 K. The agreement seems to be best at a temperature of 15 K. As opposed to the use of the normal rate equation method of surface chemistry, the modified rate method is in significantly better agreement with the stochastic-deterministic approach. Comparison with observations of molecular ices in dense clouds shows mixed agreement.

  10. Assessment of ASTEC-CPA pool scrubbing models against POSEIDON-II and SGTR-ARTIST data

    International Nuclear Information System (INIS)

    Herranz, Luis E.; Fontanet, Joan

    2009-01-01

    Aerosol scrubbing in pools mitigates the potential source term in key severe accident scenarios in PWRs and BWRs. Even though models were extensively validated in the past, a thorough and systematic validation under key challenging conditions is missing. Some of those conditions are high injection velocity, high pool temperature and/or presence of submerged structures. In particular, in-code models have been neither updated nor validated based on the most recent experimental data. The POSEIDON-II and the SGTR-ARTIST projects produced sets of data under conditions of utmost interest for pool scrubbing validation: high temperature and submerged structures. This paper investigates the response of models encapsulated in the CPA module of the ASTEC code in the simulation of those experimental set-ups. The influence of key pool scrubbing variables like steam fraction, water depth, gas flow-rate and particle size has been analyzed. Additionally, comparisons to stand-alone code (i.e., SPARC90) responses have also been obtained, so that prediction-to-data deviations can be discussed and attributed to either model grounds and/or model implementation in integral accident codes. This work has demonstrated that ASTEC-CPA limitations to capture fundamental trends of aerosol pool scrubbing are substantial (although the SGTR scenarios should not be properly considered within the CPA scope) and they stem from both original models (i.e., SPARC90) and model implementation. This work has been carried out within the European SARNET project of the VI Framework Program of EURATOM. (author)

  11. Structure and chemistry of model catalysts in ultrahigh vacuum

    Science.gov (United States)

    Walker, Joshua D.

    The study of catalysis is a key area of focus not only in the industrial sector but also in the nature and biological systems. The market for catalysis is a multi-billion dollar industry. Many of the materials and products we use on a daily basis are formed through a catalytic process. The quest to understanding and improving catalytic mechanisms is ongoing. Many model catalysts use transition metals as a support for chemical reactions to take place due to their selectivity and activity. Palladium, gold, and copper metals are studied in this work and show the ability to be catalytically reactive. It is important to understand the characteristics and properties of these surfaces. A well-known example of catalysis is the conversion of carbon monoxide (CO), a very harmful gas to carbon dioxide (CO2) which is less harmful. This reaction is mainly seen in the automotive industry. This reaction is investigated in this work on a Au(111) single crystal, which is normally inert but becomes reactivity with the adsorption of oxygen on the surface. Temperature Programmed Desorption (TPD) is used to understand some of the chemistry and effects with and without the addition of H2O. The oxidation of CO is shown to be enhanced by the addition of water, but warrants further analysis too fully understand the different mechanisms and reaction pathways existing. The field of nano-electronics is rapidly growing as technology continues to challenge scientists to create innovative ideas. The trend to produce smaller electronic products is increasing as consumer demands persist. It has been shown previously that 1,4-phenlyene diisocyanobenzene (1,4-PDI) on Au(111) react to form one-dimensional oligomer chains comprising alternating gold and 1,4-PDI units on the Au(111) surface. A similar compound 1,3-phenlyene diisocyanobenzene (1,3-PDI) was studied in order to investigate whether the oligomerization found for 1,4-PDI is a general phenomenon and to ultimately explore the effect of

  12. Simulating soil C stability with mechanistic systems models: a multisite comparison of measured fractions and modelled pools

    Science.gov (United States)

    Robertson, Andy; Schipanski, Meagan; Sherrod, Lucretia; Ma, Liwang; Ahuja, Lajpat; McNamara, Niall; Smith, Pete; Davies, Christian

    2016-04-01

    Agriculture, covering more than 30% of global land area, has an exciting opportunity to help combat climate change by effectively managing its soil to promote increased C sequestration. Further, newly sequestered soil carbon (C) through agriculture needs to be stored in more stable forms in order to have a lasting impact on reducing atmospheric CO2 concentrations. While land uses in different climates and soils require different management strategies, the fundamental mechanisms that regulate C sequestration and stabilisation remain the same. These mechanisms are used by a number of different systems models to simulate C dynamics, and thus assess the impacts of change in management or climate. To evaluate the accuracy of these model simulations, our research uses a multidirectional approach to compare C stocks of physicochemical soil fractions collected at two long-term agricultural sites. Carbon stocks for a number of soil fractions were measured at two sites (Lincoln, UK; Colorado, USA) over 8 and 12 years, respectively. Both sites represent managed agricultural land but have notably different climates and levels of disturbance. The measured soil fractions act as proxies for varying degrees of stability, with C contained within these fractions relatable to the C simulated within the soil pools of mechanistic systems models1. Using stable isotope techniques at the UK site, specific turnover times of C within the different fractions were determined and compared with those simulated in the pools of 3 different models of varying complexity (RothC, DayCent and RZWQM2). Further, C dynamics and N-mineralisation rates of the measured fractions at the US site were assessed and compared to results of the same three models. The UK site saw a significant increase in C stocks within the most stable fractions, with topsoil (0-30cm) sequestration rates of just over 0.3 tC ha-1 yr-1 after only 8 years. Further, the sum of all fractions reported C sequestration rates of nearly 1

  13. Modeling and management of pit lake water chemistry 1: Theory

    International Nuclear Information System (INIS)

    Castendyk, D.N.; Eary, L.E.; Balistrieri, L.S.

    2015-01-01

    Highlights: • Review of pit lake literature in the context of pit lake predictions. • Review of approaches used to predict pit wall-rock runoff and leachate. • Review of approaches used to generate a pit lake water balance. • Review of approaches used to generate a hydrodynamic prediction. • Review of approaches used to generate a geochemical prediction of a future pit lake. - Abstract: Pit lakes are permanent hydrologic/landscape features that can result from open pit mining for metals, coal, uranium, diamonds, oil sands, and aggregates. Risks associated with pit lakes include local and regional impacts to water quality and related impacts to aquatic and terrestrial ecosystems. Stakeholders rely on predictive models of water chemistry to prepare for and manage these risks. This paper is the first of a two part series on the modeling and management of pit lakes. Herein, we review approaches that have been used to quantify wall-rock runoff geochemistry, wall-rock leachate geochemistry, pit lake water balance, pit lake limnology (i.e. extent of vertical mixing), and pit lake water quality, and conclude with guidance on the application of models within the mine life cycle. The purpose of this paper is to better prepare stakeholders, including future modelers, mine managers, consultants, permitting agencies, land management agencies, regulators, research scientists, academics, and other interested parties, for the challenges of predicting and managing future pit lakes in un-mined areas

  14. Can a coupled meteorology–chemistry model reproduce the ...

    Science.gov (United States)

    The ability of a coupled meteorology–chemistry model, i.e., Weather Research and Forecast and Community Multiscale Air Quality (WRF-CMAQ), to reproduce the historical trend in aerosol optical depth (AOD) and clear-sky shortwave radiation (SWR) over the Northern Hemisphere has been evaluated through a comparison of 21-year simulated results with observation-derived records from 1990 to 2010. Six satellite-retrieved AOD products including AVHRR, TOMS, SeaWiFS, MISR, MODIS-Terra and MODIS-Aqua as well as long-term historical records from 11 AERONET sites were used for the comparison of AOD trends. Clear-sky SWR products derived by CERES at both the top of atmosphere (TOA) and surface as well as surface SWR data derived from seven SURFRAD sites were used for the comparison of trends in SWR. The model successfully captured increasing AOD trends along with the corresponding increased TOA SWR (upwelling) and decreased surface SWR (downwelling) in both eastern China and the northern Pacific. The model also captured declining AOD trends along with the corresponding decreased TOA SWR (upwelling) and increased surface SWR (downwelling) in the eastern US, Europe and the northern Atlantic for the period of 2000–2010. However, the model underestimated the AOD over regions with substantial natural dust aerosol contributions, such as the Sahara Desert, Arabian Desert, central Atlantic and northern Indian Ocean. Estimates of the aerosol direct radiative effect (DRE) at TOA a

  15. Recent Progress in Measuring and Modeling Patterns of Biomass and Soil Carbon Pools Across the Amazon Basin

    Science.gov (United States)

    Potter, Christopher; Malhi, Yadvinder

    2004-01-01

    Ever more detailed representations of above-ground biomass and soil carbon pools have been developed during the LBA project. Environmental controls such as regional climate, land cover history, secondary forest regrowth, and soil fertility are now being taken into account in regional inventory studies. This paper will review the evolution of measurement-extrapolation approaches, remote sensing, and simulation modeling techniques for biomass and soil carbon pools, which together help constrain regional carbon budgets and enhance in our understanding of uncertainty at the regional level.

  16. Flow structure through pool-riffle sequences and a conceptual model for their sustainability in gravel-bed rivers

    Science.gov (United States)

    D. Caamano; P. Goodwin; J. M. Buffington

    2010-01-01

    Detailed field measurements and simulations of three-dimensional flow structure were used to develop a conceptual model to explain the sustainability of self-formed pool-riffle sequences in gravel-bed rivers. The analysis was conducted at the Red River Wildlife Management Area in Idaho, USA, and enabled characterization of the flow structure through two consecutive...

  17. Merging expert and empirical data for rare event frequency estimation: Pool homogenisation for empirical Bayes models

    International Nuclear Information System (INIS)

    Quigley, John; Hardman, Gavin; Bedford, Tim; Walls, Lesley

    2011-01-01

    Empirical Bayes provides one approach to estimating the frequency of rare events as a weighted average of the frequencies of an event and a pool of events. The pool will draw upon, for example, events with similar precursors. The higher the degree of homogeneity of the pool, then the Empirical Bayes estimator will be more accurate. We propose and evaluate a new method using homogenisation factors under the assumption that events are generated from a Homogeneous Poisson Process. The homogenisation factors are scaling constants, which can be elicited through structured expert judgement and used to align the frequencies of different events, hence homogenising the pool. The estimation error relative to the homogeneity of the pool is examined theoretically indicating that reduced error is associated with larger pool homogeneity. The effects of misspecified expert assessments of the homogenisation factors are examined theoretically and through simulation experiments. Our results show that the proposed Empirical Bayes method using homogenisation factors is robust under different degrees of misspecification.

  18. Chemistry and Climate in Asia - An Earth System Modeling Project

    Science.gov (United States)

    Barth, M. C.; Emmons, L. K.; Massie, S. T.; Pfister, G.; Romero Lankao, P.; Lamarque, J.; Carmichael, G. R.

    2011-12-01

    Asia is one of the most highly populated and economically dynamic regions in the world, with much of the population located in growing mega-cities. It is a region with significant emissions of greenhouse gases, aerosols and other pollutants, which pose high health risks to urban populations. Emissions of these aerosols and gases increased drastically over the last decade due to economic growth and urbanization and are expected to rise further in the near future. As such, the continent plays a role in influencing climate change via its effluent of aerosols and gaseous pollutants. Asia is also susceptible to adverse climate change through interactions between aerosols and clouds, which potentially can have serious implications for freshwater resources. We are developing an integrated inter-disciplinary program to focus on Asia, its climate, air quality, and impact on humans that will include connections with hydrology, ecosystems, extreme weather events, and human health. The primary goal of this project is to create a team to identify key scientific questions and establish networks of specialists to create a plan for future studies to address these questions. A second goal is to establish research facilities and a framework for investigating chemistry and climate over Asia. These facilities include producing high resolution Earth System Model simulations that have been evaluated with meteorological and chemical measurements, producing high-resolution emission inventories, analyzing satellite data, and analyzing the vulnerability of humans to air quality and extreme natural events. In this presentation we will describe in more detail these activities and discuss a future workshop on the impact of chemistry in climate on air quality and human health.

  19. Modelling of multicomponent diffusion in a two-phase oxide-metal corium pool by a diffuse interface method

    International Nuclear Information System (INIS)

    Cardon, Clement

    2016-01-01

    This Ph.D. topic is focused on the modelling of stratification kinetics for an oxide-metal corium pool (U-O-Zr-steel system) in terms of multicomponent and multiphase diffusion. This work is part of a larger research effort for the development of a detailed corium pool modelling based on a CFD approach for thermal hydraulics. The overall goal is to improve the understanding of the involved phenomena and obtain closure laws for integral macroscopic models. The phase-field method coupled with an energy functional using the CALPHAD method appears to be relevant for this purpose. In a first part, we have developed a diffuse interface model in order to describe the diffusion process in the U-O system. This model has been coupled with a CALPHAD thermodynamic database and its parameterization has been developed with, in particular, an up-scaling procedure related to the interface thickness. Then, within the framework of a modelling for the U-O-Zr ternary system, we have proposed a generalization of the diffuse interface model through an assumption of local equilibrium for redox mechanisms. A particular attention was paid to the model analysis by 1D numerical simulations with a special focus on the steady state composition profiles. Finally we have applied this model to the U-O-Zr-Fe system. For that purpose, we have considered a configuration close to small-scale experimental tests of oxide-metal corium pool stratification. (author) [fr

  20. Collaborative Car Pooling System

    OpenAIRE

    João Ferreira; Paulo Trigo; Porfírio Filipe

    2009-01-01

    This paper describes the architecture for a collaborative Car Pooling System based on a credits mechanism to motivate the cooperation among users. Users can spend the accumulated credits on parking facilities. For this, we propose a business model to support the collaboration between a car pooling system and parking facilities. The Portuguese Lisbon-s Metropolitan area is used as application scenario.

  1. Numerical modeling of the effect of surface topology on the saturated pool nucleate boiling curve

    International Nuclear Information System (INIS)

    Unal, C.; Pasamehmetoglu, K.O.

    1993-01-01

    A numerical study of saturated pool nucleate boiling with an emphasis on the effect of surface topography is presented. The numerical model consisted of solving the three-dimensional transient heat conduction equation within the heater subjected to nucleate boiling over its upper surface. The surface topography model considered the distribution of the cavity and cavity angles based on exponential and normal probability functions. Parametric results showed that the saturated nucleate boiling curve shifted left and became steeper with an increase in the mean cavity radius. The boiling curve was found to be sensitive to the selection of how many cavities were selected for each octagonal cell. A small variation in the statistical parameters, especially cavity radii for smooth surfaces, resulted in noticeable differences in wall superheat for a given heat flux. This result indicated that while the heat transfer coefficient increased with cavity radii, the cavity radii or height alone was not sufficient to characterize the boiling curve. It also suggested that statistical experimental data should consider large samples to characterize the surface topology. The boiling curve shifted to the right when the cavity angle was obtained using a normal distribution. This effect became less important when the number of cavities for each cell was increasing because the probability of the potential cavity with a larger radius in each cell was increased. When the contact angle of the fluid decreased for a given mean cavity radii, the boiling curve shifted to the right. This shift was more pronounced at smaller mean cavity radii and decreased with increasing mean cavity radii

  2. Development of two-dimensional hot pool model and analysis of the ULOHS accident in KALIMER design

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yong Bum; Jeong, K. S.; Hahn, H. D

    2000-10-01

    In the new version of HP2D program, the variation model of the hot pool sodium level is added so that the temperature and velocity profiles can be predicted more accurately than old version. To verify and validate the developed new version model, comparison of the MONJU experimental data with the predicted one is performed and analyzed. And also the ULOHS(Unprotected Loss of Heat Sink) accident in the KALIMER design is performed and analyzed.

  3. Development of two-dimensional hot pool model and analysis of the ULOHS accident in KALIMER design

    International Nuclear Information System (INIS)

    Lee, Yong Bum; Jeong, K. S.; Hahn, H. D.

    2000-10-01

    In the new version of HP2D program, the variation model of the hot pool sodium level is added so that the temperature and velocity profiles can be predicted more accurately than old version. To verify and validate the developed new version model, comparison of the MONJU experimental data with the predicted one is performed and analyzed. And also the ULOHS(Unprotected Loss of Heat Sink) accident in the KALIMER design is performed and analyzed

  4. Gas-Grain Models for Interstellar Anion Chemistry

    Science.gov (United States)

    Cordiner, M. A.; Charnely, S. B.

    2012-01-01

    Long-chain hydrocarbon anions C(sub n) H(-) (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n(sub H2) approx > / cubic cm). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C6H(-) anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C6O, C7O, HC6O, and HC7O, the abundances of which depend on the assumed branching ratios for associative electron detachment

  5. Modeling of spreading of the melted corium jet inside the pool of emergency heat removal during severe accidents at NPP

    Directory of Open Access Journals (Sweden)

    I. V. Kazachkov

    2012-03-01

    Full Text Available Important nuclear power safety problem in touch with modeling of melted corium jet spreading inside the coolant pool is considered in the paper. It appears by development of the passive protection systems against se-vere accidents. The non-linear mathematical developed model is presented for the jet under reactor vessel pool for one of the perspective passive protection systems and the results of its analysis and studies are given. The performed analysis and the results of the numerical simulation done on the base of the model have allowed estab-lishing the interesting behaviors of the system, which may be useful for the scientists, as well as the engineers-constructors of the passive protection systems against severe accidents.

  6. Effects of `Environmental Chemistry' Elective Course Via Technology-Embedded Scientific Inquiry Model on Some Variables

    Science.gov (United States)

    Çalik, Muammer; Özsevgeç, Tuncay; Ebenezer, Jazlin; Artun, Hüseyin; Küçük, Zeynel

    2014-06-01

    The purpose of this study is to examine the effects of `environmental chemistry' elective course via Technology-Embedded Scientific Inquiry (TESI) model on senior science student teachers' (SSSTs) conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and technological pedagogical content knowledge (TPACK) levels. Within one group pre-test-post-test design, the study was conducted with 117 SSSTs (68 females and 49 males—aged 21-23 years) enrolled in an `environmental chemistry' elective course in the spring semester of 2011-2012 academic-years. Instruments for data collection comprised of Environmental Chemistry Conceptual Understanding Questionnaire, TPACK survey, and Chemistry Attitudes and Experiences Questionnaire. Significant increases in the SSSTs' conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and TPACK levels are attributed to the SSSTs learning how to use the innovative technologies in the contexts of the `environmental chemistry' elective course and teaching practicum. The study implies that the TESI model may serve a useful purpose in experimental science courses that use the innovative technologies. However, to generalize feasibility of the TESI model, it should be evaluated with SSSTs in diverse learning contexts.

  7. Modeling the plasma chemistry of stratospheric Blue Jet streamers

    Science.gov (United States)

    Winkler, Holger; Notholt, Justus

    2014-05-01

    Stratospheric Blue Jets (SBJs) are upward propagating discharges in the altitude range 15-40 km above thunderstorms. The currently most accepted theory associates SBJs to the development of the streamer zone of a leader. The streamers emitted from the leader can travel for a few tens of kilometers predominantly in the vertical direction (Raizer et al., 2007). The strong electric fields at the streamer tips cause ionisation, dissociation, and excitation, and give rise to chemical perturbations. While in recent years the effects of electric discharges occurring in the mesosphere (sprites) have been investigated in a number of model studies, there are only a few studies on the impact of SBJs. However, chemical perturbations due to SBJs are of interest as they might influence the stratospheric ozone layer. We present results of detailed plasma chemistry simulations of SBJ streamers for both day-time and night-time conditions. Any effects of the subsequent leader are not considered. The model accounts for more than 500 reactions and calculates the evolution of the 88 species under the influence of the breakdown electric fields at the streamer tip. As the SBJ dynamics is outside the scope of this study, the streamer parameters are prescribed. For this purpose, electric field parameters based on Raizer et al. (2007) are used. The model is applied to the typical SBJ altitude range 15-40 km. The simulations indicate that SBJ streamers cause significant chemical perturbations. In particular, the liberation of atomic oxygen during the discharge leads to a formation of ozone. At the same time, reactive nitrogen and hydrogen radicals are produced which will cause catalytic ozone destruction. Reference: Raizer et al. (2007), J. Atmos. Solar-Terr. Phys., 69 (8), 925-938.

  8. Recombinant silicateins as model biocatalysts in organosiloxane chemistry

    Science.gov (United States)

    Tabatabaei Dakhili, S. Yasin; Caslin, Stephanie A.; Faponle, Abayomi S.; Quayle, Peter; de Visser, Sam P.

    2017-01-01

    The family of silicatein enzymes from marine sponges (phylum Porifera) is unique in nature for catalyzing the formation of inorganic silica structures, which the organisms incorporate into their skeleton. However, the synthesis of organosiloxanes catalyzed by these enzymes has thus far remained largely unexplored. To investigate the reactivity of these enzymes in relation to this important class of compounds, their catalysis of Si–O bond hydrolysis and condensation was investigated with a range of model organosilanols and silyl ethers. The enzymes’ kinetic parameters were obtained by a high-throughput colorimetric assay based on the hydrolysis of 4-nitrophenyl silyl ethers. These assays showed unambiguous catalysis with kcat/Km values on the order of 2–50 min−1 μM−1. Condensation reactions were also demonstrated by the generation of silyl ethers from their corresponding silanols and alcohols. Notably, when presented with a substrate bearing both aliphatic and aromatic hydroxy groups the enzyme preferentially silylates the latter group, in clear contrast to nonenzymatic silylations. Furthermore, the silicateins are able to catalyze transetherifications, where the silyl group from one silyl ether may be transferred to a recipient alcohol. Despite close sequence homology to the protease cathepsin L, the silicateins seem to exhibit no significant protease or esterase activity when tested against analogous substrates. Overall, these results suggest the silicateins are promising candidates for future elaboration into efficient and selective biocatalysts for organosiloxane chemistry. PMID:28630316

  9. Modeling the chemistry of plasma polymerization using mass spectrometry.

    Science.gov (United States)

    Ihrig, D F; Stockhaus, J; Scheide, F; Winkelhake, Oliver; Streuber, Oliver

    2003-04-01

    The goal of the project is a solvent free painting shop. The environmental technologies laboratory is developing processes of plasma etching and polymerization. Polymerized thin films are first-order corrosion protection and primer for painting. Using pure acetylene we get very nice thin films which were not bonded very well. By using air as bulk gas it is possible to polymerize, in an acetylene plasma, well bonded thin films which are stable first-order corrosion protections and good primers. UV/Vis spectroscopy shows nitrogen oxide radicals in the emission spectra of pure nitrogen and air. But nitrogen oxide is fully suppressed in the presence of acetylene. IR spectroscopy shows only C=O, CH(2) and CH(3) groups but no nitrogen species. With the aid of UV/Vis spectra and the chemistry of ozone formation it is possible to define reactive traps and steps, molecule depletion and processes of proton scavenging and proton loss. Using a numerical model it is possible to evaluate these processes and to calculate theoretical mass spectra. Adjustment of theoretical mass spectra to real measurements leads to specific channels of polymerization which are driven by radicals especially the acetyl radical. The estimated theoretical mass spectra show the specific channels of these chemical processes. It is possible to quantify these channels. This quantification represents the mass flow through this chemical system. With respect to these chemical processes it is possible to have an idea of pollutant production processes.

  10. Development of a Two-dimensional Thermohydraulic Hot Pool Model and ITS Effects on Reactivity Feedback during a UTOP in Liquid Metal Reactors

    International Nuclear Information System (INIS)

    Lee, Yong Bum; Jeong, Hae Yong; Cho, Chung Ho; Kwon, Young Min; Ha, Kwi Seok; Chang, Won Pyo; Suk, Soo Dong; Hahn, Do Hee

    2009-01-01

    The existence of a large sodium pool in the KALIMER, a pool-type LMR developed by the Korea Atomic Energy Research Institute, plays an important role in reactor safety and operability because it determines the grace time for operators to cope with an abnormal event and to terminate a transient before reactor enters into an accident condition. A two-dimensional hot pool model has been developed and implemented in the SSC-K code, and has been successfully applied for the assessment of safety issues in the conceptual design of KALIMER and for the analysis of anticipated system transients. The other important models of the SSC-K code include a three-dimensional core thermal-hydraulic model, a reactivity model, a passive decay heat removal system model, and an intermediate heat transport system and steam generation system model. The capability of the developed two-dimensional hot pool model was evaluated with a comparison of the temperature distribution calculated with the CFX code. The predicted hot pool coolant temperature distributions obtained with the two-dimensional hot pool model agreed well with those predicted with the CFX code. Variations in the temperature distribution of the hot pool affect the reactivity feedback due to an expansion of the control rod drive line (CRDL) immersed in the pool. The existing CRDL reactivity model of the SSC-K code has been modified based on the detailed hot pool temperature distribution obtained with the two-dimensional pool model. An analysis of an unprotected transient over power with the modified reactivity model showed an improved negative reactivity feedback effect

  11. Physical-chemical model for cellular uptake of fatty acids: prediction of intracellular pool sizes

    International Nuclear Information System (INIS)

    Cooper, R.; Noy, N.; Zakim, D.

    1987-01-01

    If the uptake of fatty acids by liver is a physical, not a biological, process, then the size and location of the intrahepatic pool of fatty acids can be predicted from uptake rates and thermodynamic data. The purpose of the experiments in this paper was to test the accuracy of this idea. Rat livers were perfused with [ 3 H] palmitate bound to [ 14 C] albumin, and the total amounts of palmitate removed from the perfusate were measured at 3-s intervals. The intrahepatic pools of palmitate calculated from these data were 13.8 and 23.0 nmol/g of liver at ratios of palmitate/albumin (mol/mol) (afferent side) of 2/1 and 4/1, respectively, in the steady state. The intrahepatic pools of palmitate calculated from the distributions of palmitate between membranes, H 2 O, albumin, and fatty acid binding protein and the measured first-order rate constants for acyl-CoA ligases in mitochondria and microsomes were 12.1 and 34.6 nmol/g for perfusate ratios of palmitate/albumin of 2/1 and 4/1, in the steady state. Intrahepatic pools of palmitate measured after establishment of a steady-state rate of uptake were 15.0 and 31.8 nmol/g for these ratios of palmitate/albumin of 2/1 and 4/1

  12. Beta-Binomial Model for the Detection of Rare Mutations in Pooled Next-Generation Sequencing Experiments.

    Science.gov (United States)

    Jakaitiene, Audrone; Avino, Mariano; Guarracino, Mario Rosario

    2017-04-01

    Against diminishing costs, next-generation sequencing (NGS) still remains expensive for studies with a large number of individuals. As cost saving, sequencing genome of pools containing multiple samples might be used. Currently, there are many software available for the detection of single-nucleotide polymorphisms (SNPs). Sensitivity and specificity depend on the model used and data analyzed, indicating that all software have space for improvement. We use beta-binomial model to detect rare mutations in untagged pooled NGS experiments. We propose a multireference framework for pooled data with ability being specific up to two patients affected by neuromuscular disorders (NMD). We assessed the results comparing with The Genome Analysis Toolkit (GATK), CRISP, SNVer, and FreeBayes. Our results show that the multireference approach applying beta-binomial model is accurate in predicting rare mutations at 0.01 fraction. Finally, we explored the concordance of mutations between the model and software, checking their involvement in any NMD-related gene. We detected seven novel SNPs, for which the functional analysis produced enriched terms related to locomotion and musculature.

  13. Guided-Inquiry Experiments for Physical Chemistry: The POGIL-PCL Model

    Science.gov (United States)

    Hunnicutt, Sally S.; Grushow, Alexander; Whitnell, Robert

    2015-01-01

    The POGIL-PCL project implements the principles of process-oriented, guided-inquiry learning (POGIL) in order to improve student learning in the physical chemistry laboratory (PCL) course. The inquiry-based physical chemistry experiments being developed emphasize modeling of chemical phenomena. In each experiment, students work through at least…

  14. Mathematical modeling of cryogenic spills onto quiescent sea waters followed by pool fires of liquefied natural gas (LNG)

    International Nuclear Information System (INIS)

    Esteves, Alan Silva; Reis Parise, José Alberto

    2013-01-01

    Spill and combustion of a pool as a result of a spreading of liquefied natural gas (LNG) at sea from punctures on carrier hulls is presented. Models from literature combined mechanisms of flow thorough an orifice, formation of a semicircular pool, vaporization of a cryogenic fluid by boiling and pool fire heating, ignition, non-premixed turbulent fire with variation with height of the emissive power of the ‘visible’ plume, burning of fuel along the ‘luminous’ zone (fire base) and radiation emitted by gray gases and soot particles from the combustion zone. A review of the experimental data on vaporization velocity and burning rate is presented. Predictions agreed well with existing experimental data and other models. The model simulated fires from 1 to 5 m diameter holes in vessel geometries of 125,000 and 265,000 m 3 . Predictions are plausible, and robust enough to be applied in industrial practice. The construction of an LNG terminal involves, among other parameters, the prediction of thermal radiation fields emitted by pool fires. This is to evaluate safe distances to vulnerable resources around the facility. -- Highlights: • More than 20 orifice models published since 1969 were reviewed. • Flow parameter adjusted with proxy equations for a ∗,max and t * v within 1/3 ≤ ϕ ≤ 30. • Review of experimental of data for vaporization velocities covered since 1978. • The axial emissive power along the fire plume increases with vaporization velocity. • Plume height/diameter ratio of termal plume was nearly insensitive to the scale up of carrier cargo capacity

  15. The Chemistry of Atmosphere-Forest Exchange (CAFE Model – Part 1: Model description and characterization

    Directory of Open Access Journals (Sweden)

    G. M. Wolfe

    2011-01-01

    Full Text Available We present the Chemistry of Atmosphere-Forest Exchange (CAFE model, a vertically-resolved 1-D chemical transport model designed to probe the details of near-surface reactive gas exchange. CAFE integrates all key processes, including turbulent diffusion, emission, deposition and chemistry, throughout the forest canopy and mixed layer. CAFE utilizes the Master Chemical Mechanism (MCM and is the first model of its kind to incorporate a suite of reactions for the oxidation of monoterpenes and sesquiterpenes, providing a more comprehensive description of the oxidative chemistry occurring within and above the forest. We use CAFE to simulate a young Ponderosa pine forest in the Sierra Nevada, CA. Utilizing meteorological constraints from the BEARPEX-2007 field campaign, we assess the sensitivity of modeled fluxes to parameterizations of diffusion, laminar sublayer resistance and radiation extinction. To characterize the general chemical environment of this forest, we also present modeled mixing ratio profiles of biogenic hydrocarbons, hydrogen oxides and reactive nitrogen. The vertical profiles of these species demonstrate a range of structures and gradients that reflect the interplay of physical and chemical processes within the forest canopy, which can influence net exchange.

  16. Modular coupling of transport and chemistry: theory and model applications

    International Nuclear Information System (INIS)

    Pfingsten, W.

    1994-06-01

    For the description of complex processes in the near-field of a radioactive waste repository, the coupling of transport and chemistry is necessary. A reason for the relatively minor use of coupled codes in this area is the high amount of computer time and storage capacity necessary for calculations by conventional codes, and lack of available data. The simple application of the sequentially coupled code MCOTAC, which couples one-dimensional advective, dispersive and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium, shows some promising features with respect to applicability to relevant problems. Transport, described by a random walk of multi-species particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term to ensure mass conservation. The modular-structured code was applied to three problems: a) incongruent dissolution of hydrated silicate gels, b) dissolution of portlandite and c) calcite dissolution and hypothetical dolomite precipitation. This allows for a comparison with other codes and their applications. The incongruent dissolution of cement phases, important for degradation of cementitious materials in a repository, can be included in the model without the problems which occur with a directly coupled code. The handling of a sharp multi-mineral front system showed a much faster calculation time compared to a directly coupled code application. Altogether, the results are in good agreement with other code calculations. Hence, the chosen modular concept of MCOTAC is more open to an easy extension of the code to include additional processes like sorption, kinetically controlled processes, transport in two or three spatial dimensions, and adaptation to new developments in computing (hardware and software), an important factor for applicability. (author) figs., tabs., refs

  17. Modeling of iodine radiation chemistry in the presence of organic compounds

    International Nuclear Information System (INIS)

    Taghipour, Fariborz; Evans, Greg J.

    2002-01-01

    A kinetic-based model was developed that simulates the radiation chemistry of iodine in the presence of organic compounds. The model's mechanistic description of iodine chemistry and generic semi-mechanistic reactions for various classes of organics, provided a reasonable representation of experimental results. The majority of the model and experimental results of iodine volatilization rates were in agreement within an order of magnitude

  18. High-Latitude Stratospheric Sensitivity to QBO Width in a Chemistry-Climate Model with Parameterized Ozone Chemistry

    Science.gov (United States)

    Hurwitz, M. M.; Braesicke, P.; Pyle, J. A.

    2010-01-01

    In a pair of idealized simulations with a simplified chemistry-climate model, the sensitivity of the wintertime Arctic stratosphere to variability in the width of the quasi-biennial oscillation (QBO) is assessed. The width of the QBO appears to have equal influence on the Arctic stratosphere as does the phase (i.e. the Holton-Tan mechanism). In the model, a wider QBO acts like a preferential shift toward the easterly phase of the QBO, where zonal winds at 60 N tend to be relatively weaker, while 50 hPa geopotential heights and polar ozone values tend to be higher.

  19. Radiation chemistry of salicylic and methyl substituted salicylic acids: Models for the radiation chemistry of pharmaceutical compounds

    International Nuclear Information System (INIS)

    Ayatollahi, Shakiba; Kalnina, Daina; Song, Weihua; Turks, Maris; Cooper, William J.

    2013-01-01

    Salicylic acid and its derivatives are components of many medications and moieties found in numerous pharmaceutical compounds. They have been used as models for various pharmaceutical compounds in pharmacological studies, for the treatment of pharmaceuticals and personal care products (PPCPs), and, reactions with natural organic matter (NOM). In this study, the radiation chemistry of benzoic acid, salicylic acid and four methyl substituted salicylic acids (MSA) is reported. The absolute bimolecular reaction rate constants for hydroxyl radical reaction with benzoic and salicylic acids as well as 3-methyl-, 4-methyl-, 5-methyl-, and 6-methyl-salicylic acid were determined (5.86±0.54)×10 9 , (1.07±0.07)×10 10 , (7.48±0.17)×10 9 , (7.31±0.29)×10 9 , (5.47±0.25)×10 9 , (6.94±0.10)×10 9 (M −1 s −1 ), respectively. The hydrated electron reaction rate constants were measured (3.02±0.10)×10 9 , (8.98±0.27)×10 9 , (5.39±0.21)×10 9 , (4.33±0.17)×10 9 , (4.72±0.15)×10 9 , (1.42±0.02)×10 9 (M −1 s −1 ), respectively. The transient absorption spectra for the six model compounds were examined and their role as model compounds for the radiation chemistry of pharmaceuticals investigated. - Highlights: • Free radical chemistry of salicylic and 4 methyl salicylic acids is investigated. • The transient absorptions spectra for model compounds are measured. • Absolute bimolecular reaction rate constants for hydroxyl radical are determined. • Solvated electron reaction rate constants are calculated. • The use of salicylic acids as models for pharmaceuticals is explored

  20. Organic chemistry in the atmosphere. [laboratory modeling of Titan atmosphere

    Science.gov (United States)

    Sagan, C.

    1974-01-01

    The existence of an at least moderately complex organic chemistry on Titan is stipulated based on clear evidence of methane, and at least presumptive evidence of hydrogen in its atmosphere. The ratio of methane to hydrogen is the highest of any atmosphere in the solar system. Irradiation of hydrogen/methane mixtures produces aromatic and aliphatic hydrocarbons. A very reasonable hypothesis assumes that the red cloud cover of Titan is made of organic chemicals. Two-carbon hydrocarbons experimentally produced from irradiated mixtures of methane, ammonia, water, and hydrogen bear out the possible organic chemistry of the Titanian environment.

  1. The Extrapolar SWIFT model (version 1.0): fast stratospheric ozone chemistry for global climate models

    Science.gov (United States)

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2018-03-01

    The Extrapolar SWIFT model is a fast ozone chemistry scheme for interactive calculation of the extrapolar stratospheric ozone layer in coupled general circulation models (GCMs). In contrast to the widely used prescribed ozone, the SWIFT ozone layer interacts with the model dynamics and can respond to atmospheric variability or climatological trends.The Extrapolar SWIFT model employs a repro-modelling approach, in which algebraic functions are used to approximate the numerical output of a full stratospheric chemistry and transport model (ATLAS). The full model solves a coupled chemical differential equation system with 55 initial and boundary conditions (mixing ratio of various chemical species and atmospheric parameters). Hence the rate of change of ozone over 24 h is a function of 55 variables. Using covariances between these variables, we can find linear combinations in order to reduce the parameter space to the following nine basic variables: latitude, pressure altitude, temperature, overhead ozone column and the mixing ratio of ozone and of the ozone-depleting families (Cly, Bry, NOy and HOy). We will show that these nine variables are sufficient to characterize the rate of change of ozone. An automated procedure fits a polynomial function of fourth degree to the rate of change of ozone obtained from several simulations with the ATLAS model. One polynomial function is determined per month, which yields the rate of change of ozone over 24 h. A key aspect for the robustness of the Extrapolar SWIFT model is to include a wide range of stratospheric variability in the numerical output of the ATLAS model, also covering atmospheric states that will occur in a future climate (e.g. temperature and meridional circulation changes or reduction of stratospheric chlorine loading).For validation purposes, the Extrapolar SWIFT model has been integrated into the ATLAS model, replacing the full stratospheric chemistry scheme. Simulations with SWIFT in ATLAS have proven that the

  2. Evaluation of aluminum pit corrosion in oak ridge research reactor pool by quantitative imaging and thermodynamic modeling

    International Nuclear Information System (INIS)

    Jang, Ping-Rey; Arunkumar, Rangaswami; Lindner, Jeffrey S.; Long, Zhiling; Mott, Melissa A.; Okhuysen, Walter P.; Monts, David L.; Su, Yi; Kirk, Paula G.; Ettien, John

    2007-01-01

    The Oak Ridge Research Reactor (ORRR) was operated as an isotope production and irradiation facility from March 1958 until March 1987. The US Department of Energy permanently shut down and removed the fuel from the ORRR in 1987. The water level must be maintained in the ORRR pool as shielding for radioactive components still located in the pool. The U.S. Department of Energy's Office of Environmental Management (DOE EM) needs to decontaminate and demolish the ORRR as part of the Oak Ridge cleanup program. In February 2004, increased pit corrosion was noted in the pool's 6 mm (1/4'')-thick aluminum liner in the section nearest where the radioactive components are stored. If pit corrosion has significantly penetrated the aluminum liner, then DOE EM must accelerate its decontaminating and decommissioning (D and D) efforts or look for alternatives for shielding the irradiated components. The goal of Mississippi State University's Institute for Clean Energy Technology (ICET) was to provide a determination of the extent and depth of corrosion and to conduct thermodynamic modeling to determine how further corrosion can be inhibited. Results from the work will facilitate ORNL in making reliable disposition decisions. ICET's inspection approach was to quantitatively estimate the amount of corrosion by using Fourier - transform profilometry (FTP). FTP is a non-contact 3- D shape measurement technique. By projecting a fringe pattern onto a target surface and observing its deformation due to surface irregularities from a different view angle, the system is capable of determining the height (depth) distribution of the target surface, thus reproducing the profile of the target accurately. ICET has previously demonstrated that its FTP system can quantitatively estimate the volume and depth of removed and residual material to high accuracy. The results of our successful initial deployment of a submergible FTP system into the ORRR pool are reported here as are initial thermodynamic

  3. Statistical model of natural stimuli predicts edge-like pooling of spatial frequency channels in V2

    Directory of Open Access Journals (Sweden)

    Gutmann Michael

    2005-02-01

    Full Text Available Abstract Background It has been shown that the classical receptive fields of simple and complex cells in the primary visual cortex emerge from the statistical properties of natural images by forcing the cell responses to be maximally sparse or independent. We investigate how to learn features beyond the primary visual cortex from the statistical properties of modelled complex-cell outputs. In previous work, we showed that a new model, non-negative sparse coding, led to the emergence of features which code for contours of a given spatial frequency band. Results We applied ordinary independent component analysis to modelled outputs of complex cells that span different frequency bands. The analysis led to the emergence of features which pool spatially coherent across-frequency activity in the modelled primary visual cortex. Thus, the statistically optimal way of processing complex-cell outputs abandons separate frequency channels, while preserving and even enhancing orientation tuning and spatial localization. As a technical aside, we found that the non-negativity constraint is not necessary: ordinary independent component analysis produces essentially the same results as our previous work. Conclusion We propose that the pooling that emerges allows the features to code for realistic low-level image features related to step edges. Further, the results prove the viability of statistical modelling of natural images as a framework that produces quantitative predictions of visual processing.

  4. Chemistry and physics

    International Nuclear Information System (INIS)

    Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

    1983-01-01

    This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

  5. Online coupled regional meteorology chemistry models in Europe : Current status and prospects

    NARCIS (Netherlands)

    Baklanov, A.; Schlünzen, K.; Suppan, P.; Baldasano, J.; Brunner, D.; Aksoyoglu, S.; Carmichael, G.; Douros, J.; Flemming, J.; Forkel, R.; Galmarini, S.; Gauss, M.; Grell, G.; Hirtl, M.; Joffre, S.; Jorba, O.; Kaas, E.; Kaasik, M.; Kallos, G.; Kong, X.; Korsholm, U.; Kurganskiy, A.; Kushta, J.; Lohmann, U.; Mahura, A.; Manders-Groot, A.; Maurizi, A.; Moussiopoulos, N.; Rao, S.T.; Savage, N.; Seigneur, C.; Sokhi, R.S.; Solazzo, E.; Solomos, S.; Sørensen, B.; Tsegas, G.; Vignati, E.; Vogel, B.; Zhang, Y.

    2014-01-01

    Online coupled mesoscale meteorology atmospheric chemistry models have undergone a rapid evolution in recent years. Although mainly developed by the air quality modelling community, these models are also of interest for numerical weather prediction and regional climate modelling as they can consider

  6. A model based on Rock-Eval thermal analysis to quantify the size of the centennially persistent organic carbon pool in temperate soils

    Science.gov (United States)

    Cécillon, Lauric; Baudin, François; Chenu, Claire; Houot, Sabine; Jolivet, Romain; Kätterer, Thomas; Lutfalla, Suzanne; Macdonald, Andy; van Oort, Folkert; Plante, Alain F.; Savignac, Florence; Soucémarianadin, Laure N.; Barré, Pierre

    2018-05-01

    of 0.15). Samples were subjected to thermal analysis by Rock-Eval 6 that generated a series of 30 parameters reflecting their SOC thermal stability and bulk chemistry. We trained a nonparametric machine-learning algorithm (random forests multivariate regression model) to predict the proportion of centennially persistent SOC in new soils using Rock-Eval 6 thermal parameters as predictors. We evaluated the model predictive performance with two different strategies. We first used a calibration set (n = 88) and a validation set (n = 30) with soils from all sites. Second, to test the sensitivity of the model to pedoclimate, we built a calibration set with soil samples from three out of the four sites (n = 84). The multivariate regression model accurately predicted the proportion of centennially persistent SOC in the validation set composed of soils from all sites (R2 = 0.92, RMSEP = 0.07, n = 30). The uncertainty of the model predictions was quantified by a Monte Carlo approach that produced conservative 95 % prediction intervals across the validation set. The predictive performance of the model decreased when predicting the proportion of centennially persistent SOC in soils from one fully independent site with a different pedoclimate, yet the mean error of prediction only slightly increased (R2 = 0.53, RMSEP = 0.10, n = 34). This model based on Rock-Eval 6 thermal analysis can thus be used to predict the proportion of centennially persistent SOC with known uncertainty in new soil samples from different pedoclimates, at least for sites that have similar Rock-Eval 6 thermal characteristics to those included in the calibration set. Our study reinforces the evidence that there is a link between the thermal and biogeochemical stability of soil organic matter and demonstrates that Rock-Eval 6 thermal analysis can be used to quantify the size of the centennially persistent organic carbon pool in temperate soils.

  7. How does Interactive Chemistry Influence the Representation of Stratosphere-Troposphere Coupling in a Climate Model?

    Science.gov (United States)

    Haase, S.; Matthes, K. B.

    2017-12-01

    Changes in stratospheric ozone can trigger tropospheric circulation changes. In the Southern hemisphere (SH), the observed shift of the Southern Annular Mode was attributed to the observed trend in lower stratospheric ozone. In the Northern Hemisphere (NH), a recent study showed that extremely low stratospheric ozone conditions during spring produce robust anomalies in the troposphere (zonal wind, temperature and precipitation). This could only be reproduced in a coupled chemistry climate model indicating that chemical-dynamical feedbacks are also important on the NH. To further investigate the importance of interactive chemistry for surface climate, we conducted a set of experiments using NCAR's Community Earth System Model (CESM1) with the Whole Atmosphere Community Climate Model (WACCM) as the atmosphere component. WACCM contains a fully interactive stratospheric chemistry module in its standard configuration. It also allows for an alternative configuration, referred to as SC-WACCM, in which the chemistry (O3, NO, O, O2, CO2 and chemical and shortwave heating rates) is specified as a 2D field in the radiation code. A comparison of the interactive vs. the specified chemistry version enables us to evaluate the relative importance of interactive chemistry by systematically inhibiting the feedbacks between chemistry and dynamics. To diminish the effect of temporal interpolation when prescribing ozone, we use daily resolved zonal mean ozone fields for the specified chemistry run. Here, we investigate the differences in stratosphere-troposphere coupling between the interactive and specified chemistry simulations for the mainly chemically driven SH as well as for the mainly dynamically driven NH. We will especially consider years that are characterized by extremely low stratospheric ozone on the one hand and by large dynamical disturbances, i.e. Sudden Stratospheric Warmings, on the other hand.

  8. A dry-spot model of critical heat flux and transition boiling in pool and subcooled forced convection boiling

    International Nuclear Information System (INIS)

    Ha, Sang Jun

    1998-02-01

    A new dry-spot model for critical heat flux (CHF) is proposed. The new concept for dry area formation based on Poisson distribution of active nucleation sites and the critical active site number is introduced. The model is based on the boiling phenomena observed in nucleate boiling such as Poisson distribution of active nucleation sites and formation of dry spots on the heating surface. It is hypothesized that when the number of bubbles surrounding one bubble exceeds a critical number, the surrounding bubbles restrict the feed of liquid to the microlayer under the bubble. Then a dry spot of vapor will form on the heated surface. As the surface temperature is raised, more and more bubbles will have a population of surrounding active sites over the critical number. Consequently, the number of the spots will increase and the size of dry areas will increase due to merger of several dry spots. If this trend continues, the number of effective sites for heat transport through the wall will diminish, and CHF and transition boiling occur. The model is applicable to pool and subcooled forced convection boiling conditions, based on the common mechanism that CHF and transition boiling are caused by the accumulation and coalescences of dry spots. It is shown that CHF and heat flux in transition boiling can be determined without any empirical parameter based on information on the boiling parameters such as active site density and bubble diameter, etc., in nucleate boiling. It is also shown that the present model well represents actual phenomena on CHF and transition boiling and explains the mechanism on how parameters such as flow modes (pool or flow) and surface wettability influence CHF and transition boiling. Validation of the present model for CHF and transition boiling is achieved without any tuning parameter always present in earlier models. It is achieved by comparing the predictions of CHF and heat flux in transition boiling using measured boiling parameters in nucleate

  9. Errors in Computing the Normalized Protein Catabolic Rate due to Use of Single-pool Urea Kinetic Modeling or to Omission of the Residual Kidney Urea Clearance.

    Science.gov (United States)

    Daugirdas, John T

    2017-07-01

    The protein catabolic rate normalized to body size (PCRn) often is computed in dialysis units to obtain information about protein ingestion. However, errors can manifest when inappropriate modeling methods are used. We used a variable volume 2-pool urea kinetic model to examine the percent errors in PCRn due to use of a 1-pool urea kinetic model or after omission of residual urea clearance (Kru). When a single-pool model was used, 2 sources of errors were identified. The first, dependent on the ratio of dialyzer urea clearance to urea distribution volume (K/V), resulted in a 7% inflation of the PCRn when K/V was in the range of 6 mL/min per L. A second, larger error appeared when Kt/V values were below 1.0 and was related to underestimation of urea distribution volume (due to overestimation of effective clearance) by the single-pool model. A previously reported prediction equation for PCRn was valid, but data suggest that it should be modified using 2-pool eKt/V and V coefficients instead of single-pool values. A third source of error, this one unrelated to use of a single-pool model, namely omission of Kru, was shown to result in an underestimation of PCRn, such that each ml/minute Kru per 35 L of V caused a 5.6% underestimate in PCRn. Marked overestimation of PCRn can result due to inappropriate use of a single-pool urea kinetic model, particularly when Kt/V <1.0 (as in short daily dialysis), or after omission of residual native kidney clearance. Copyright © 2017 National Kidney Foundation, Inc. Published by Elsevier Inc. All rights reserved.

  10. Results of an interactively coupled atmospheric chemistry – general circulation model: Comparison with observations

    Directory of Open Access Journals (Sweden)

    R. Hein

    Full Text Available The coupled climate-chemistry model ECHAM4.L39(DLR/CHEM is presented which enables a simultaneous treatment of meteorology and atmospheric chemistry and their feedbacks. This is the first model which interactively combines a general circulation model with a chemical model, employing most of the important reactions and species necessary to describe the stratospheric and upper tropospheric ozone chemistry, and which is computationally fast enough to allow long-term integrations with currently available computer resources. This is possible as the model time-step used for the chemistry can be chosen as large as the integration time-step for the dynamics. Vertically the atmosphere is discretized by 39 levels from the surface up to the top layer which is centred at 10 hPa, with a relatively high vertical resolution of approximately 700 m near the extra-tropical tropopause. We present the results of a control simulation representing recent conditions (1990 and compare it to available observations. The focus is on investigations of stratospheric dynamics and chemistry relevant to describe the stratospheric ozone layer. ECHAM4.L39(DLR/CHEM reproduces main features of stratospheric dynamics in the arctic vortex region, including stratospheric warming events. This constitutes a major improvement compared to earlier model versions. However, apparent shortcomings in Antarctic circulation and temperatures persist. The seasonal and interannual variability of the ozone layer is simulated in accordance with observations. Activation and deactivation of chlorine in the polar stratospheric vortices and their inter-hemispheric differences are reproduced. Considering methane oxidation as part of the dynamic-chemistry feedback results in an improved representation of the spatial distribution of stratospheric water vapour concentrations. The current model constitutes a powerful tool to investigate, for instance, the combined direct and indirect effects of anthropogenic

  11. Non-OH Chemistry in Oxidation Flow Reactors for the Study of Atmospheric Chemistry Systematically Examined by Modeling

    Science.gov (United States)

    Peng, Zhe; Day, Douglas A.; Ortega, Amber M.; Palm, Brett B.; Hu, Weiwei; Stark, Harald; Li, Rui; Tsigaridis, Kostas; Brune, William H.; Jimenez, Jose L.

    2016-01-01

    Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to relative humidity (RH) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportional to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. Under pathological OFR conditions of low RH and/or high OHRext, the importance of non-OH reactants is enhanced because OH is suppressed. Some biogenics can have substantial destructions by O3, and photolysis at non-tropospheric wavelengths (185 and 254 nm) may also play a significant role in the degradation of some aromatics under pathological conditions. Working under low O2 with the OFR185 mode allows OH to completely dominate over O3 reactions even for the biogenic species most reactive with O3. Non-tropospheric VOC photolysis may have been a problem in some laboratory and source studies, but can be avoided or lessened in future studies by diluting source emissions and working at lower precursor concentrations in lab studies, and by

  12. Parameterization of dust emissions in the global atmospheric chemistry-climate model EMAC: impact of nudging and soil properties

    OpenAIRE

    Astitha, M.; Lelieveld, J.; Kader, M. Abdel; Pozzer, A.; de Meij, A.

    2012-01-01

    Airborne desert dust influences radiative transfer, atmospheric chemistry and dynamics, as well as nutrient transport and deposition. It directly and indirectly affects climate on regional and global scales. Two versions of a parameterization scheme to compute desert dust emissions are incorporated into the atmospheric chemistry general circulation model EMAC (ECHAM5/MESSy2.41 Atmospheric Chemistry). One uses a global...

  13. Effects of '"Environmental Chemistry" Elective Course via Technology-Embedded Scientific Inquiry Model on Some Variables

    Science.gov (United States)

    Çalik, Muammer; Özsevgeç, Tuncay; Ebenezer, Jazlin; Artun, Hüseyin; Küçük, Zeynel

    2014-01-01

    The purpose of this study is to examine the effects of "environmental chemistry" elective course via Technology-Embedded Scientific Inquiry (TESI) model on senior science student teachers' (SSSTs) conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and technological pedagogical content knowledge…

  14. The Learner Characteristics, Features of Desktop 3D Virtual Reality Environments, and College Chemistry Instruction: A Structural Equation Modeling Analysis

    Science.gov (United States)

    Merchant, Zahira; Goetz, Ernest T.; Keeney-Kennicutt, Wendy; Kwok, Oi-man; Cifuentes, Lauren; Davis, Trina J.

    2012-01-01

    We examined a model of the impact of a 3D desktop virtual reality environment on the learner characteristics (i.e. perceptual and psychological variables) that can enhance chemistry-related learning achievements in an introductory college chemistry class. The relationships between the 3D virtual reality features and the chemistry learning test as…

  15. Climate effects of anthropogenic sulfate: Simulations from a coupled chemistry/climate model

    International Nuclear Information System (INIS)

    Chuang, C.C.; Penner, J.E.; Taylor, K.E.; Walton, J.J.

    1993-09-01

    In this paper, we use a more comprehensive approach by coupling a climate model with a 3-D global chemistry model to investigate the forcing by anthropogenic aerosol sulfate. The chemistry model treats the global-scale transport, transformation, and removal of SO 2 , DMS and H 2 SO 4 species in the atmosphere. The mass concentration of anthropogenic sulfate from fossil fuel combustion and biomass burning is calculated in the chemistry model and provided to the climate model where it affects the shortwave radiation. We also investigate the effect, with cloud nucleation parameterized in terms of local aerosol number, sulfate mass concentration and updraft velocity. Our simulations indicate that anthropogenic sulfate may result in important increases in reflected solar radiation, which would mask locally the radiative forcing from increased greenhouse gases. Uncertainties in these results will be discussed

  16. Modelling of the local chemistry in stagnant areas in the PWR primary circuit

    International Nuclear Information System (INIS)

    Reid, Rick; Fruzzetti, Keith; Ahluwalia, Al; Summe, Alex; Dame, Cecile; Schmitt, Kyle

    2014-01-01

    MRP-236 demonstrated a correlation between stagnant or low flow conditions and stress corrosion cracking (SCC) of stainless steel components in the PWR primary system. Of the approximately 140 SCC events documented (affecting 15 different components), 83% involved stagnant or low flow conditions that were likely to be associated with chemical environments different from the well mixed bulk coolant. The chemistry in such locations is typically not monitored, and sampling is difficult or impossible. Actions to improve chemistry in regions of low or no coolant flow, such as flushing, cycling of components and imposition of more stringent make up water chemistry controls affect both operational costs and outage schedules. Similarly, design changes to improve flow in affected areas are costly or impracticable. Improving the understanding of the factors controlling chemistry in such areas and development of the capability to predict typical and worst case conditions will allow an informed assessment of procedural actions and/or design changes to improve local chemistry and thereby reduce SCC susceptibility. A project was undertaken to develop a model to predict local chemistry conditions in stagnant locations. The model comprises the iterative application of the EPRI MULTEQ solution chemistry equilibrium code and standard thermodynamic relationships to predict local chemistry conditions considered likely to have been present at the surfaces of components when SCC was initiated. The starting chemistry conditions are based on PWR primary system chemistry from different plant maneuvers (e.g., startup and shutdown conditions). The model was applied to three example components where SCC has occurred in the field. The selected components were: control rod drive mechanism canopy seals; valve drain lines; and reactor vessel o-ring leak-off lines. This paper provides a summary of the model and predicted local chemistry conditions that develop for the three example component as a

  17. Validation of Effective Models for Simulation of Thermal Stratification and Mixing Induced by Steam Injection into a Large Pool of Water

    Directory of Open Access Journals (Sweden)

    Hua Li

    2014-01-01

    Full Text Available The Effective Heat Source (EHS and Effective Momentum Source (EMS models have been proposed to predict the development of thermal stratification and mixing during a steam injection into a large pool of water. These effective models are implemented in GOTHIC software and validated against the POOLEX STB-20 and STB-21 tests and the PPOOLEX MIX-01 test. First, the EHS model is validated against STB-20 test which shows the development of thermal stratification. Different numerical schemes and grid resolutions have been tested. A 48×114 grid with second order scheme is sufficient to capture the vertical temperature distribution in the pool. Next, the EHS and EMS models are validated against STB-21 test. Effective momentum is estimated based on the water level oscillations in the blowdown pipe. An effective momentum selected within the experimental measurement uncertainty can reproduce the mixing details. Finally, the EHS-EMS models are validated against MIX-01 test which has improved space and time resolution of temperature measurements inside the blowdown pipe. Excellent agreement in averaged pool temperature and water level in the pool between the experiment and simulation has been achieved. The development of thermal stratification in the pool is also well captured in the simulation as well as the thermal behavior of the pool during the mixing phase.

  18. Combustion chemistry of alcohols: Experimental and modeled structure of a premixed 2-methylbutanol flame

    KAUST Repository

    Lucassen, Arnas

    2014-06-14

    This paper presents a detailed investigation of 2-methylbutanol combustion chemistry in low-pressure premixed flames. This chemistry is of particular interest to study because this compound is potentially a lignocellulosic-based, next-generation biofuel. The detailed chemical structure of a stoichiometric low-pressure (25 Torr) flame was determined using flame-sampling molecular-beam mass spectrometry. A total of 55 species were identified and subsequently quantitative mole fraction profiles as function of distance from the burner surface were determined. In an independent effort, a detailed flame chemistry model for 2-methylbutanol was assembled based on recent knowledge gained from combustion chemistry studies for butanol isomers ([Sarathy et al. Combust. Flame 159 (6) (2012) 2028-2055]) and iso-pentanol (3-methylbutanol) [Sarathy et al. Combust. Flame 160 (12) (2013) 2712-2728]. Experimentally determined and modeled mole fraction profiles were compared to demonstrate the model\\'s capabilities. Examples of individual mole fraction profiles are discussed together with the most significant fuel consumption pathways to highlight the combustion chemistry of 2-methylbutanol. Discrepancies between experimental and modeling results are used to suggest areas where improvement of the kinetic model would be needed. © 2014.

  19. A cross-sectional survey of the models in Bihar and Tamil Nadu, India for pooled procurement of medicines.

    Science.gov (United States)

    Chokshi, Maulik; Farooqui, Habib Hasan; Selvaraj, Sakthivel; Kumar, Preeti

    2015-01-01

    In India, access to medicine in the public sector is significantly affected by the efficiency of the drug procurement system and allied processes and policies. This study was conducted in two socioeconomically different states: Bihar and Tamil Nadu. Both have a pooled procurement system for drugs but follow different models. In Bihar, the volumes of medicines required are pooled at the state level and rate contracted (an open tender process invites bidders to quote for the lowest rate for the list of medicines), while actual invoicing and payment are done at district level. In Tamil Nadu, medicine quantities are also pooled at state level but payments are also processed at state level upon receipt of laboratory quality-assurance reports on the medicines. In this cross-sectional survey, a range of financial and non-financial data related to procurement and distribution of medicine, such as budget documents, annual reports, tender documents, details of orders issued, passbook details and policy and guidelines for procurement were analysed. In addition, a so-called ABC analysis of the procurement data was done to to identify high-value medicines. It was observed that Tamil Nadu had suppliers for 100% of the drugs on their procurement list at the end of the procurement processes in 2006, 2007 and 2008, whereas Bihar's procurement agency was only able to get suppliers for 56%, 59% and 38% of drugs during the same period. Further, it was observed that Bihar's system was fuelling irrational procurement; for example, fluconazole (antifungal) alone was consuming 23.4% of the state's drug budget and was being procured by around 34% of the districts during 2008-2009. Also, the ratios of procurement prices for Bihar compared with Tamil Nadu were in the range of 1.01 to 22.50. For 50% of the analysed drugs, the price ratio was more than 2, that is, Bihar's procurement system was procuring the same medicines at more than twice the prices paid by Tamil Nadu. Centralized

  20. Thermal analysis and modeling of a swimming pool heating system by utilizing waste energy rejected from a chiller unit of an ice rink

    OpenAIRE

    Kuyumcu Muhammed Enes; Yumrutaş Recep

    2017-01-01

    This study deals with the thermal analysis and modeling of a swimming pool heating system in which the waste energy rejected from the chiller unit of an ice rink is used as an energy source. The system consists of a swimming pool and an ice rink coupled by a chiller unit. The swimming pool and the ice rink both indoor types and were constructed in city of Gaziantep, Turkey. The thermal energy requirement for each section is determined by thermal analysis of each component of the system. Effec...

  1. Study of structural attachments of a pool type LMFBR vessel through seismic analysis of a simplified three dimensional finite element model

    International Nuclear Information System (INIS)

    Ahmed, H.; Ma, D.

    1979-01-01

    A simplified three dimensional finite element model of a pool type LMFBR in conjunction with the computer program ANSYS is developed and scoping results of seismic analysis are produced. Through this study various structural attachments of a pool type LMFBR like the reactor vessel skirt support, the pump support and reactor shell-support structure interfaces are studied. This study also provides some useful results on equivalent viscous damping approach and some improvements to the treatment of equivalent viscous damping are recommended. This study also sets forth pertinent guidelines for detailed three dimensional finite element seismic analysis of pool type LMFBR

  2. Expanding the donor pool: can the Spanish model work in the United States?

    Science.gov (United States)

    Chang, George J; Mahanty, Harish D; Ascher, Nancy L; Roberts, John P

    2003-10-01

    Since the creation of the Organizacion Nacional de Trasplantes (ONT) in 1989, the organ donation rate in Spain has doubled. Although often attributed to improved donor recruitment efforts, this increase may also represent higher utilization of marginal donors. Therefore, age-related donor recruitment in Spain and the US was evaluated. Data from the ONT, the US Scientific Registry of Transplant Recipients (SRTR), the US Census Bureau, and the Tempus databank of Spain's Instituto Nacional de Estadistica (INE) were analyzed. Between 1989 and 1999, the number of donors in Spain increased from 14.3 to 33.7 per million population (pmp; 136% increase) compared with an increase in the US from 16.2 to 21.5 donors pmp (33%). The largest difference between Spain and the US in the increased number of donors was in the 45-year-old group, representing 30.3% of donors in Spain in 1999 (44 donors pmp). If the US increased its older donor rates to match Spain's, an incremental 1235 donors per year would be realized. The high Spanish organ donation rates are largely attributable to increased use of older donors. Utilizing similar proportions of older donors in the US would increase the donor pool by almost 40%.

  3. Combustion chemistry of alcohols: Experimental and modeled structure of a premixed 2-methylbutanol flame

    KAUST Repository

    Lucassen, Arnas; Park, Sungwoo; Hansen, Nils; Sarathy, Mani

    2014-01-01

    This paper presents a detailed investigation of 2-methylbutanol combustion chemistry in low-pressure premixed flames. This chemistry is of particular interest to study because this compound is potentially a lignocellulosic-based, next-generation biofuel. The detailed chemical structure of a stoichiometric low-pressure (25 Torr) flame was determined using flame-sampling molecular-beam mass spectrometry. A total of 55 species were identified and subsequently quantitative mole fraction profiles as function of distance from the burner surface were determined. In an independent effort, a detailed flame chemistry model for 2-methylbutanol was assembled based on recent knowledge gained from combustion chemistry studies for butanol isomers ([Sarathy et al. Combust. Flame 159 (6) (2012) 2028-2055]) and iso-pentanol (3-methylbutanol) [Sarathy et al. Combust. Flame 160 (12) (2013) 2712-2728]. Experimentally determined and modeled mole fraction profiles were compared to demonstrate the model's capabilities. Examples of individual mole fraction profiles are discussed together with the most significant fuel consumption pathways to highlight the combustion chemistry of 2-methylbutanol. Discrepancies between experimental and modeling results are used to suggest areas where improvement of the kinetic model would be needed. © 2014.

  4. Oxidation kinetics of corium pool

    Energy Technology Data Exchange (ETDEWEB)

    Sulatsky, A.A., E-mail: andrei314@mail.ru [Alexandrov Research Institute of Technologies (NITI), Sosnovy Bor (Russian Federation); Smirnov, S.A. [D.V. Efremov Scientific Research Institute of Electrophysical Apparatus (NIIEFA), St. Petersburg (Russian Federation); Granovsky, V.S.; Khabensky, V.B.; Krushinov, E.V.; Vitol, S.A.; Kotova, S.Yu. [Alexandrov Research Institute of Technologies (NITI), Sosnovy Bor (Russian Federation); Fischer, M.; Hellmann, S. [AREVA NP GmbH, Erlangen (Germany); Tromm, W.; Miassoedov, A. [Forschungzentrum Karlsruhe (FZK), Karlsruhe (Germany); Bottomley, D. [EUROPÄISCHE KOMMISSION, Joint Research Centre Institut für Transurane (ITU), Karlsruhe (Germany); Piluso, P. [CEA Cadarache-DEN/DTN/STRI, St.Paul-lez-Durance (France); Barrachin, M. [Institut de Radioprotection et Sûreté Nucléaire, St.Paul-lez-Durance (France)

    2013-09-15

    Highlights: • The analysis of experimental data on molten corium oxidation was been carried out. • The analysis has revealed the main factors influencing the oxidation kinetics. • The analysis was used for developing a qualitative analytical model. • The numerical modeling has confirmed the results of experimental data analysis. -- Abstract: Experimental, theoretical and numerical studies of oxidation kinetics of an open surface corium pool have been reported. The experiments have been carried out within OECD MASCA program and ISTC METCOR, METCOR-P and EVAN projects. It has been shown that the melt oxidation is controlled by an oxidant supply to the melt free surface from the atmosphere, not by the reducer supply from the melt. The project experiments have not detected any input of the zirconium oxidation kinetics into the process chemistry. The completed analysis puts forward a simple analytical model, which gives an explanation of the main features of melt oxidation process. The numerical modeling results are in good agreement with experimental data and theoretical considerations.

  5. Oxidation kinetics of corium pool

    International Nuclear Information System (INIS)

    Sulatsky, A.A.; Smirnov, S.A.; Granovsky, V.S.; Khabensky, V.B.; Krushinov, E.V.; Vitol, S.A.; Kotova, S.Yu.; Fischer, M.; Hellmann, S.; Tromm, W.; Miassoedov, A.; Bottomley, D.; Piluso, P.; Barrachin, M.

    2013-01-01

    Highlights: • The analysis of experimental data on molten corium oxidation was been carried out. • The analysis has revealed the main factors influencing the oxidation kinetics. • The analysis was used for developing a qualitative analytical model. • The numerical modeling has confirmed the results of experimental data analysis. -- Abstract: Experimental, theoretical and numerical studies of oxidation kinetics of an open surface corium pool have been reported. The experiments have been carried out within OECD MASCA program and ISTC METCOR, METCOR-P and EVAN projects. It has been shown that the melt oxidation is controlled by an oxidant supply to the melt free surface from the atmosphere, not by the reducer supply from the melt. The project experiments have not detected any input of the zirconium oxidation kinetics into the process chemistry. The completed analysis puts forward a simple analytical model, which gives an explanation of the main features of melt oxidation process. The numerical modeling results are in good agreement with experimental data and theoretical considerations

  6. Assessment of Fluctuating Reservoir Elevations Using Hydraulic Models and Impacts to Larval Pacific Lamprey Rearing Habitat in the Bonneville Pool

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, Robert P. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rakowski, Cynthia L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Perkins, William A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Richmond, Marshall C. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-02-24

    This report presents the results of a modeling assessment of likely lamprey larval habitat that may be impacted by dewatering of the major tributary delta regions in the Bonneville Pool of the Columbia River. This assessment was conducted by the Pacific Northwest National Laboratory (PNNL) for the U.S. Army Corps of Engineers Portland District (CENWP). The goal of the study was to provide baseline data about how the regions of interest would potentially be impacted at three river flows (10, 50, and 90 percent exceedance flow) for four different forebay elevations at Bonneville Dam. Impacts of unsteady flows at The Dalles Dam and changing forebay elevation at Bonneville Dam for a 2-week period were also assessed. The area of dewatered regions was calculated by importing modeled data outputs into a GIS and then calculating the change in inundated area near tributary deltas for the four Bonneville forebay surface elevations. From the modeled output we determined that the overall change in area is less sensitive to elevations changes during higher river discharges. Changing the forebay elevation at Bonneville and the resulting impact to total dewatered regions was greater at the lowest modeled river flow (97 kcfs) and showed the greatest variation at the White Salmon/Hood River delta regions followed by the Wind, Klickitat and the Little White Salmon rivers. To understand how inundation might change on a daily and hourly basis. Unsteady flow models were run for a 2-week period in 2002 and compared to 2014. The water surface elevation in the upstream pool closely follows that of the Bonneville Dam forebay with rapid changes of 1 to 2-ft possible. The data shows that 2.5-ft variation in water surface elevation occurred during this period in 2002 and a 3.7-ft change occurred in 2014. The duration of these changes were highly variable and generally did not stay constant for more than a 5-hr period.

  7. Modular coupling of transport and chemistry: theory and model applications

    International Nuclear Information System (INIS)

    Pfingsten, W.

    1994-06-01

    For the description of complex processes in the near-field of a radioactive waste repository, the coupling of transport and chemistry is necessary. A reason for the relatively minor use of coupled codes in this area is the high amount of computer time and storage capacity necessary for calculations by conventional codes, and lack of available data. The simple application of the sequentially coupled code MCOTAC, which couples one-dimensional advective, dispersive and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium, shows some promising features with respect to applicability to relevant problems. Transport, described by random walk of multi-species particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term to ensure mass conservation. (For full text of the abstract see 25:072321)

  8. Modelling of turbulent hydrocarbon combustion. Test of different reactor concepts for describing the interactions between turbulence and chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, C; Kremer, H [Ruhr-Universitaet Bochum, Lehrstuhl fuer Energieanlagentechnik, Bochum (Germany); Kilpinen, P; Hupa, M [Aabo Akademi, Turku (Finland). Combustion Chemistry Research Group

    1998-12-31

    The detailed modelling of turbulent reactive flows with CFD-codes is a major challenge in combustion science. One method of combining highly developed turbulence models and detailed chemistry in CFD-codes is the application of reactor based turbulence chemistry interaction models. In this work the influence of different reactor concepts on methane and NO{sub x} chemistry in turbulent reactive flows was investigated. Besides the classical reactor approaches, a plug flow reactor (PFR) and a perfectly stirred reactor (PSR), the Eddy-Dissipation Combustion Model (EDX) and the Eddy Dissipation Concept (EDC) were included. Based on a detailed reaction scheme and a simplified 2-step mechanism studies were performed in a simplified computational grid consisting of 5 cells. The investigations cover a temperature range from 1273 K to 1673 K and consider fuel-rich and fuel-lean gas mixtures as well as turbulent and highly turbulent flow conditions. All test cases investigated in this study showed a strong influence of the reactor residence time on the species conversion processes. Due to this characteristic strong deviations were found for the species trends resulting from the different reactor approaches. However, this influence was only concentrated on the `near burner region` and after 4-5 cells hardly any deviation and residence time dependence could be found. The importance of the residence time dependence increased when the species conversion was accelerated as it is the case for overstoichiometric combustion conditions and increased temperatures. The study focused furthermore on the fine structure in the EDC. Unlike the classical approach this part of the cell was modelled as a PFR instead of a PSR. For high temperature conditions there was hardly any difference between both reactor types. However, decreasing the temperature led to obvious deviations. Finally, the effect of the selective species transport between the cells on the conversion process was investigated

  9. Modelling of turbulent hydrocarbon combustion. Test of different reactor concepts for describing the interactions between turbulence and chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Mueller, C.; Kremer, H. [Ruhr-Universitaet Bochum, Lehrstuhl fuer Energieanlagentechnik, Bochum (Germany); Kilpinen, P.; Hupa, M. [Aabo Akademi, Turku (Finland). Combustion Chemistry Research Group

    1997-12-31

    The detailed modelling of turbulent reactive flows with CFD-codes is a major challenge in combustion science. One method of combining highly developed turbulence models and detailed chemistry in CFD-codes is the application of reactor based turbulence chemistry interaction models. In this work the influence of different reactor concepts on methane and NO{sub x} chemistry in turbulent reactive flows was investigated. Besides the classical reactor approaches, a plug flow reactor (PFR) and a perfectly stirred reactor (PSR), the Eddy-Dissipation Combustion Model (EDX) and the Eddy Dissipation Concept (EDC) were included. Based on a detailed reaction scheme and a simplified 2-step mechanism studies were performed in a simplified computational grid consisting of 5 cells. The investigations cover a temperature range from 1273 K to 1673 K and consider fuel-rich and fuel-lean gas mixtures as well as turbulent and highly turbulent flow conditions. All test cases investigated in this study showed a strong influence of the reactor residence time on the species conversion processes. Due to this characteristic strong deviations were found for the species trends resulting from the different reactor approaches. However, this influence was only concentrated on the `near burner region` and after 4-5 cells hardly any deviation and residence time dependence could be found. The importance of the residence time dependence increased when the species conversion was accelerated as it is the case for overstoichiometric combustion conditions and increased temperatures. The study focused furthermore on the fine structure in the EDC. Unlike the classical approach this part of the cell was modelled as a PFR instead of a PSR. For high temperature conditions there was hardly any difference between both reactor types. However, decreasing the temperature led to obvious deviations. Finally, the effect of the selective species transport between the cells on the conversion process was investigated

  10. Evaluation of CFD numerical models for the study of the flow of water from the RMB pool

    International Nuclear Information System (INIS)

    Palmieri, Bruno Leonhardt; Santos, Andre Augusto Campagnole dos; Rezende, Hugo Cesar; Schweizer, Fernando Lage Araujo

    2013-01-01

    In this work two numerical models were developed for the study of the flow in the pool of the Brazilian Multipurpose Reactor-RMB using two computer codes: FLUENT and CFX. The codes presents big differences that may affect the results and performance of the simulation. An example is the mesh, which can be fully composed of regular hexahedral and present local refinement in FLUENT, due to the implementation of the solution focused on the element, which is not possible in CFX, which takes a node-centric solution. The temperature profiles were evaluated over the time of simulation. The research and the defining of an appropriate and optimized numerical model will be of fundamental importance for the RMB hot water layer project

  11. Modelling of the spent fuel heat-up in the spent fuel pools using one-dimensional system codes and CFD codes

    Energy Technology Data Exchange (ETDEWEB)

    Grazevicius, Audrius; Kaliatka, Algirdas [Lithuanian Energy Institute, Kaunas (Lithuania). Lab. of Nuclear Installation Safety

    2017-07-15

    The main functions of spent fuel pools are to remove the residual heat from spent fuel assemblies and to perform the function of biological shielding. In the case of loss of heat removal from spent fuel pool, the fuel rods and pool water temperatures would increase continuously. After the saturated temperature is reached, due to evaporation of water the pool water level would drop, eventually causing the uncover of spent fuel assemblies, fuel overheating and fuel rods failure. This paper presents an analysis of loss of heat removal accident in spent fuel pool of BWR 4 and a comparison of two different modelling approaches. The one-dimensional system thermal-hydraulic computer code RELAP5 and CFD tool ANSYS Fluent were used for the analysis. The results are similar, but the local effects cannot be simulated using a one-dimensional code. The ANSYS Fluent calculation demonstrated that this three-dimensional treatment allows to avoid the need for many one-dimensional modelling assumptions in the pool modelling and enables to reduce the uncertainties associated with natural circulation flow calculation.

  12. Redox Models in Chemistry Textbooks for the Upper Secondary School: Friend or Foe?

    Science.gov (United States)

    Osterlund, Lise-Lotte; Berg, Anders; Ekborg, Margareta

    2010-01-01

    We have investigated how chemistry textbooks use models of redox reactions in different subject areas, how they change models between and within the topics, and how they deal with specific learning difficulties identified in the literature. The textbooks examined were published for use in the natural science programme in Swedish upper secondary…

  13. A Performance Enhanced Interactive Learning Workshop Model as a Supplement for Organic Chemistry Instruction

    Science.gov (United States)

    Phillips, Karen E. S.; Grose-Fifer, Jilliam

    2011-01-01

    In this study, the authors describe a Performance Enhanced Interactive Learning (PEIL) workshop model as a supplement for organic chemistry instruction. This workshop model differs from many others in that it includes public presentations by students and other whole-class-discussion components that have not been thoroughly investigated in the…

  14. An Integrated Visualization and Basic Molecular Modeling Laboratory for First-Year Undergraduate Medicinal Chemistry

    Science.gov (United States)

    Hayes, Joseph M.

    2014-01-01

    A 3D model visualization and basic molecular modeling laboratory suitable for first-year undergraduates studying introductory medicinal chemistry is presented. The 2 h practical is embedded within a series of lectures on drug design, target-drug interactions, enzymes, receptors, nucleic acids, and basic pharmacokinetics. Serving as a teaching aid…

  15. A Simulation Based Analysis of Motor Unit Number Index (MUNIX) Technique Using Motoneuron Pool and Surface Electromyogram Models

    Science.gov (United States)

    Li, Xiaoyan; Rymer, William Zev; Zhou, Ping

    2013-01-01

    Motor unit number index (MUNIX) measurement has recently achieved increasing attention as a tool to evaluate the progression of motoneuron diseases. In our current study, the sensitivity of the MUNIX technique to changes in motoneuron and muscle properties was explored by a simulation approach utilizing variations on published motoneuron pool and surface electromyogram (EMG) models. Our simulation results indicate that, when keeping motoneuron pool and muscle parameters unchanged and varying the input motor unit numbers to the model, then MUNIX estimates can appropriately characterize changes in motor unit numbers. Such MUNIX estimates are not sensitive to different motor unit recruitment and rate coding strategies used in the model. Furthermore, alterations in motor unit control properties do not have a significant effect on the MUNIX estimates. Neither adjustment of the motor unit recruitment range nor reduction of the motor unit firing rates jeopardizes the MUNIX estimates. The MUNIX estimates closely correlate with the maximum M wave amplitude. However, if we reduce the amplitude of each motor unit action potential rather than simply reduce motor unit number, then MUNIX estimates substantially underestimate the motor unit numbers in the muscle. These findings suggest that the current MUNIX definition is most suitable for motoneuron diseases that demonstrate secondary evidence of muscle fiber reinnervation. In this regard, when MUNIX is applied, it is of much importance to examine a parallel measurement of motor unit size index (MUSIX), defined as the ratio of the maximum M wave amplitude to the MUNIX. However, there are potential limitations in the application of the MUNIX methods in atrophied muscle, where it is unclear whether the atrophy is accompanied by loss of motor units or loss of muscle fiber size. PMID:22514208

  16. Thermal analysis and modeling of a swimming pool heating system by utilizing waste energy rejected from a chiller unit of an ice rink

    Directory of Open Access Journals (Sweden)

    Kuyumcu Muhammed Enes

    2017-01-01

    Full Text Available This study deals with the thermal analysis and modeling of a swimming pool heating system in which the waste energy rejected from the chiller unit of an ice rink is used as an energy source. The system consists of a swimming pool and an ice rink coupled by a chiller unit. The swimming pool and the ice rink both indoor types and were constructed in city of Gaziantep, Turkey. The thermal energy requirement for each section is determined by thermal analysis of each component of the system. Effects of different design parameters such as ceiling insulation thickness, ceiling emissivity, Carnot efficiency factor and size of the ice rink on the thermal energy requirements and coefficient of performance of the chiller unit are investigated. As a result of analyses of the system, the minimum ice rink area is determined in order to meet annual total heat energy demand of the olympic-sized swimming pool.

  17. Implementation of a PETN failure model using ARIA's general chemistry framework

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, Michael L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-01-01

    We previously developed a PETN thermal decomposition model that accurately predicts thermal ignition and detonator failure [1]. This model was originally developed for CALORE [2] and required several complex user subroutines. Recently, a simplified version of the PETN decomposition model was implemented into ARIA [3] using a general chemistry framework without need for user subroutines. Detonator failure was also predicted with this new model using ENCORE. The model was simplified by 1) basing the model on moles rather than mass, 2) simplifying the thermal conductivity model, and 3) implementing ARIA’s new phase change model. This memo briefly describes the model, implementation, and validation.

  18. Modeling Human Serum Albumin Tertiary Structure to Teach Upper-Division Chemistry Students Bioinformatics and Homology Modeling Basics

    Science.gov (United States)

    Petrovic, Dus?an; Zlatovic´, Mario

    2015-01-01

    A homology modeling laboratory experiment has been developed for an introductory molecular modeling course for upper-division undergraduate chemistry students. With this experiment, students gain practical experience in homology model preparation and assessment as well as in protein visualization using the educational version of PyMOL…

  19. A fractal model for heat transfer of nanofluids by convection in a pool

    Energy Technology Data Exchange (ETDEWEB)

    Xiao Boqi, E-mail: xiaoboqi2006@126.co [Department of Physics and Electromechanical Engineering, Sanming University, 25 Jingdong Road, Sanming 365004 (China); Yu Boming [School of Physics, Huazhong University of Science and Technology, 1037 Luoyu Road, Wuhan 430074 (China); Wang Zongchi; Chen Lingxia [Department of Physics and Electromechanical Engineering, Sanming University, 25 Jingdong Road, Sanming 365004 (China)

    2009-11-02

    Based on the fractal distribution of nanoparticles, a fractal model for heat transfer of nanofluids is presented in the Letter. Considering heat convection between nanoparticles and liquids due to the Brownian motion of nanoparticles in fluids, the formula of calculating heat flux of nanofluids by convection is given. The proposed model is expressed as a function of the average size of nanoparticle, concentration of nanoparticle, fractal dimension of nanoparticle, temperature and properties of fluids. It is shown that the fractal model is effectual according to a good agreement between the model predictions and experimental data.

  20. A fractal model for heat transfer of nanofluids by convection in a pool

    International Nuclear Information System (INIS)

    Xiao Boqi; Yu Boming; Wang Zongchi; Chen Lingxia

    2009-01-01

    Based on the fractal distribution of nanoparticles, a fractal model for heat transfer of nanofluids is presented in the Letter. Considering heat convection between nanoparticles and liquids due to the Brownian motion of nanoparticles in fluids, the formula of calculating heat flux of nanofluids by convection is given. The proposed model is expressed as a function of the average size of nanoparticle, concentration of nanoparticle, fractal dimension of nanoparticle, temperature and properties of fluids. It is shown that the fractal model is effectual according to a good agreement between the model predictions and experimental data.

  1. Fractional-order mathematical model of an irrigation main canal pool

    Directory of Open Access Journals (Sweden)

    Shlomi N. Calderon-Valdez

    2015-09-01

    Full Text Available In this paper a fractional order model for an irrigation main canal is proposed. It is based on the experiments developed in a laboratory prototype of a hydraulic canal and the application of a direct system identification methodology. The hydraulic processes that take place in this canal are equivalent to those that occur in real main irrigation canals and the results obtained here can therefore be easily extended to real canals. The accuracy of the proposed fractional order model is compared by deriving two other integer-order models of the canal of a complexity similar to that proposed here. The parameters of these three mathematical models have been identified by minimizing the Integral Square Error (ISE performance index existing between the models and the real-time experimental data obtained from the canal prototype. A comparison of the performances of these three models shows that the fractional-order model has the lowest error and therefore the higher accuracy. Experiments showed that our model outperformed the accuracy of the integer-order models by about 25%, which is a significant improvement as regards to capturing the canal dynamics.

  2. Phenomenological modeling of combustion and NOx emissions using detailed tabulated chemistry methods in diesel engines

    OpenAIRE

    Rezaei, R.; Dinkelacker, F.; Tilch, B.; Delebinski, T.; Brauer, M.

    2016-01-01

    Enhancing the predictive quality of engine models, while maintaining an affordable computational cost, is of great importance. In this study, a phenomenological combustion and a tabulated NOx model, focusing on efficient modeling and improvement of computational effort, is presented. The proposed approach employs physical and chemical sub-models for local processes such as injection, spray formation, ignition, combustion, and NOx formation, being based on detailed tabulated chemistry methods....

  3. The Role of Water Chemistry in Marine Aquarium Design: A Model System for a General Chemistry Class

    Science.gov (United States)

    Keaffaber, Jeffrey J.; Palma, Ramiro; Williams, Kathryn R.

    2008-01-01

    Water chemistry is central to aquarium design, and it provides many potential applications for discussion in undergraduate chemistry and engineering courses. Marine aquaria and their life support systems feature many chemical processes. A life support system consists of the entire recirculation system, as well as the habitat tank and all ancillary…

  4. Chemistry, Life, the Universe, and Everything: A New Approach to General Chemistry, and a Model for Curriculum Reform

    Science.gov (United States)

    Cooper, Melanie; Klymkowsky, Michael

    2013-01-01

    The history of general chemistry is one of almost constant calls for reform, yet over the past 60 years little of substance has changed. Those reforms that have been implemented are almost entirely concerned with how the course is taught, rather than what is to be learned. Here we briefly discuss the history of the general chemistry curriculum and…

  5. Efficacy of Alteplase® in a mouse model of acute ischemic stroke: a retrospective pooled analysis

    Science.gov (United States)

    Orset, Cyrille; Haelewyn, Benoit; Allan, Stuart M.; Ansar, Saema; Campos, Francesco; Cho, Tae Hee; Durand, Anne; El Amki, Mohamad; Fatar, Marc; Garcia-Yébenes, Isaac; Gauberti, Maxime; Grudzenski, Saskia; Lizasoain, Ignacio; Lo, Eng; Macrez, Richard; Margaill, Isabelle; Maysami, Samaneh; Meairs, Stephen; Nighoghossian, Norbert; Orbe, Josune; Paramo, Jose Antonio; Parienti, Jean-Jacques; Rothwell, Nancy J.; Rubio, Marina; Waeber, Christian; Young, Alan R.

    2016-01-01

    Background and purpose The debate over the fact that experimental drugs proposed for the treatment of stroke fail in the translation to the clinical situation, has attracted considerable attention in the literature. In this context, we present a retrospective pooled analysis of a large dataset from pre-clinical studies, in order to examine the effects of early versus late administration of intravenous recombinant tissue type plasminogen activator (rt-PA). Methods We collected data from 26 individual studies from 9 international centers (13 researchers, 716 animals) that compared rt-PA to controls, in a unique mouse model of thromboembolic stroke induced by an in situ injection of thrombin into the middle cerebral artery. Studies were classified into early (<3h) versus late (≥3h) drug administration. Final infarct volumes, assessed by histology or MRI, were compared in each study and the absolute differences were pooled in a random-effect meta-analysis. The influence of time of administration was tested. Results When compared to saline controls, early rt-PA administration was associated with a significant benefit (absolute difference = −6.63 mm3; 95%CI, −9.08 to −4.17; I2=76%) whereas late rt-PA treatment showed a deleterious effect (+5.06 mm3; 95%CI, +2.78 to +7.34; I2=42%, Pint<0.00001). Results remained unchanged following subgroup analyses. Conclusion Our results provide the basis needed for the design of future pre-clinical studies on recanalization therapies using this model of thromboembolic stroke in mice. The power analysis reveals that a multi-center trial would require 123 animals per group instead of 40 for a single center trial. PMID:27032444

  6. Results of an interactively coupled atmospheric chemistry - general circulation model. Comparison with observations

    Energy Technology Data Exchange (ETDEWEB)

    Hein, R.; Dameris, M.; Schnadt, C. [and others

    2000-01-01

    An interactively coupled climate-chemistry model which enables a simultaneous treatment of meteorology and atmospheric chemistry and their feedbacks is presented. This is the first model, which interactively combines a general circulation model based on primitive equations with a rather complex model of stratospheric and tropospheric chemistry, and which is computational efficient enough to allow long-term integrations with currently available computer resources. The applied model version extends from the Earth's surface up to 10 hPa with a relatively high number (39) of vertical levels. We present the results of a present-day (1990) simulation and compare it to available observations. We focus on stratospheric dynamics and chemistry relevant to describe the stratospheric ozone layer. The current model version ECHAM4.L39(DLR)/CHEM can realistically reproduce stratospheric dynamics in the Arctic vortex region, including stratospheric warming events. This constitutes a major improvement compared to formerly applied model versions. However, apparent shortcomings in Antarctic circulation and temperatures persist. The seasonal and interannual variability of the ozone layer is simulated in accordance with observations. Activation and deactivation of chlorine in the polar stratospheric vortices and their interhemispheric differences are reproduced. The consideration of the chemistry feedback on dynamics results in an improved representation of the spatial distribution of stratospheric water vapor concentrations, i.e., the simulated meriodional water vapor gradient in the stratosphere is realistic. The present model version constitutes a powerful tool to investigate, for instance, the combined direct and indirect effects of anthropogenic trace gas emissions, and the future evolution of the ozone layer. (orig.)

  7. Prediction and validation of pool fire development in enclosures by means of CFD Models for risk assessment of nuclear power plants (Poolfire) - Report year 2

    International Nuclear Information System (INIS)

    Van Hees, P.; Wahlqvist, J.; Kong, D.; Hostikka, S.; Sikanen, T.; Husted, B.; Magnusson, T.; Joerud, F.

    2013-05-01

    Fires in nuclear power plants can be an important hazard for the overall safety of the facility. One of the typical fire sources is a pool fire. It is therefore important to have good knowledge on the fire behaviour of pool fire and be able to predict the heat release rate by prediction of the mass loss rate. This project envisages developing a pyrolysis model to be used in CFD models. In this report the activities for second year are reported, which is an overview of the experiments conducted, further development and validation of models and cases study to be selected in year 3. (Author)

  8. Prediction and validation of pool fire development in enclosures by means of CFD Models for risk assessment of nuclear power plants (Poolfire) - Report year 2

    Energy Technology Data Exchange (ETDEWEB)

    van Hees, P.; Wahlqvist, J.; Kong, D. [Lund Univ., Lund (Sweden); Hostikka, S.; Sikanen, T. [VTT Technical Research Centre of Finland (Finland); Husted, B. [Haugesund Univ. College, Stord (Norway); Magnusson, T. [Ringhals AB, Vaeroebacka (Sweden); Joerud, F. [European Spallation Source (ESS), Lund (Sweden)

    2013-05-15

    Fires in nuclear power plants can be an important hazard for the overall safety of the facility. One of the typical fire sources is a pool fire. It is therefore important to have good knowledge on the fire behaviour of pool fire and be able to predict the heat release rate by prediction of the mass loss rate. This project envisages developing a pyrolysis model to be used in CFD models. In this report the activities for second year are reported, which is an overview of the experiments conducted, further development and validation of models and cases study to be selected in year 3. (Author)

  9. ECHMERIT: A new on-line global mercury-chemistry model

    Science.gov (United States)

    Jung, G.; Hedgecock, I. M.; Pirrone, N.

    2009-04-01

    Mercury is a volatile metal, that is of concern because when deposited and transformed to methylmercury accumulates within the food-web. Due to the long lifetime of elemental mercury, which is the dominant fraction of mercury species in the atmosphere, mercury is prone to long-range transport and therefore distributed over the globe, transported and hence deposited even in regions far from anthropogenic emission sources. Mercury is released to the atmosphere from a variety of natural and anthropogenic sources, in elementary and oxidised forms, and as particulate mercury. It is then transported, but also transformed chemically in the gaseous phase, as well as in aqueous phase within cloud and rain droplets. Mercury (particularly its oxidised forms) is removed from the atmosphere though wet and dry deposition processes, a large fraction of deposited mercury is, after chemical or biological reduction, re-emitted to the atmosphere as elementary mercury. To investigate mercury chemistry and transport processes on the global scale, the new, global model ECHMERIT has been developed. ECHMERIT simulates meteorology, transport, deposition, photolysis and chemistry on-line. The general circulation model on which ECHMERIT is based is ECHAM5. Sophisticated chemical modules have been implemented, including gas phase chemistry based on the CBM-Z chemistry mechanism, as well as aqueous phase chemistry, both of which have been adapted to include Hg chemistry and Hg species gas-droplet mass transfer. ECHMERIT uses the fast-J photolysis routine. State-of-the-art procedures simulating wet and dry deposition and emissions were adapted and included in the model as well. An overview of the model structure, development, validation and sensitivity studies is presented.

  10. Modeling the temporal dynamics of nonstructural carbohydrate pools in forest trees

    Energy Technology Data Exchange (ETDEWEB)

    Richardson, Andrew [Northern Arizona Univ., Flagstaff, AZ (United States); Harvard Univ., Cambridge, MA (United States)

    2017-11-09

    Trees store carbohydrates, in the form of sugars and starch, as reserves to be used to power both future growth as well as to support day-to-day metabolic functions. These reserves are particularly important in the context of how trees cope with disturbance and stress—for example, as related to pest outbreaks, wind or ice damage, and extreme climate events. In this project, we measured the size of carbon reserves in forest trees, and determined how quickly these reserves are used and replaced—i.e., their “turnover time”. Our work was conducted at Harvard Forest, a temperate deciduous forest in central Massachusetts. Through field sampling, laboratory-based chemical analyses, and allometric modeling, we scaled these measurements up to whole-tree NSC budgets. We used these data to test and improve computer simulation models of carbon flow through forest ecosystems. Our modeling focused on the mathematical representation of these stored carbon reserves, and we examined the sensitivity of model performance to different model structures. This project contributes to DOE’s goal to improve next-generation models of the earth system, and to understand the impacts of climate change on terrestrial ecosystems.

  11. Modelling iodide – iodate speciation in atmospheric aerosol: Contributions of inorganic and organic iodine chemistry

    Directory of Open Access Journals (Sweden)

    S. Pechtl

    2007-01-01

    Full Text Available The speciation of iodine in atmospheric aerosol is currently poorly understood. Models predict negligible iodide concentrations but accumulation of iodate in aerosol, both of which is not confirmed by recent measurements. We present an updated aqueous phase iodine chemistry scheme for use in atmospheric chemistry models and discuss sensitivity studies with the marine boundary layer model MISTRA. These studies show that iodate can be reduced in acidic aerosol by inorganic reactions, i.e., iodate does not necessarily accumulate in particles. Furthermore, the transformation of particulate iodide to volatile iodine species likely has been overestimated in previous model studies due to negligence of collision-induced upper limits for the reaction rates. However, inorganic reaction cycles still do not seem to be sufficient to reproduce the observed range of iodide – iodate speciation in atmospheric aerosol. Therefore, we also investigate the effects of the recently suggested reaction of HOI with dissolved organic matter to produce iodide. If this reaction is fast enough to compete with the inorganic mechanism, it would not only directly lead to enhanced iodide concentrations but, indirectly via speed-up of the inorganic iodate reduction cycles, also to a decrease in iodate concentrations. Hence, according to our model studies, organic iodine chemistry, combined with inorganic reaction cycles, is able to reproduce observations. The presented chemistry cycles are highly dependent on pH and thus offer an explanation for the large observed variability of the iodide – iodate speciation in atmospheric aerosol.

  12. A Model of Titan-like Chemistry to Connect Experiments and Cassini Observations

    Science.gov (United States)

    Raymond, Alexander W.; Sciamma-O’Brien, Ella; Salama, Farid; Mazur, Eric

    2018-02-01

    A numerical model is presented for interpreting the chemical pathways that lead to the experimental mass spectra acquired in the Titan Haze Simulation (THS) laboratory experiments and for comparing the electron density and temperature of the THS plasma to observations made at Titan by the Cassini spacecraft. The THS plasma is a pulsed glow-discharge experiment designed to simulate the reaction of N2/CH4-dominated gas in Titan's upper atmosphere. The transient, one-dimensional model of THS chemistry tracks the evolution of more than 120 species in the direction of the plasma flow. As the minor species C2H2 and C2H4 are added to the N2/CH4-based mixture, the model correctly predicts the emergence of reaction products with up to five carbon atoms in relative abundances that agree well with measured mass spectra. Chemical growth in Titan's upper atmosphere transpires through ion–neutral and neutral–neutral chemistry, and the main reactions involving a series of known atmospheric species are retrieved from the calculation. The model indicates that the electron density and chemistry are steady during more than 99% of the 300 μs long discharge pulse. The model also suggests that the THS ionization fraction and electron temperature are comparable to those measured in Titan's upper atmosphere. These findings reaffirm that the THS plasma is a controlled analog environment for studying the first and intermediate steps of chemistry in Titan's upper atmosphere.

  13. Effects of experimental nitrogen deposition on peatland carbon pools and fluxes: a modeling analysis

    Science.gov (United States)

    Wu, Y.; Blodau, C.; Moore, T. R.; Bubier, J. L.; Juutinen, S.; Larmola, T.

    2014-07-01

    Nitrogen (N) pollution of peatlands alters their carbon (C) balances, yet long-term effects and controls are poorly understood. We applied the model PEATBOG to analyze impacts of long-term nitrogen (N) fertilization on C cycling in an ombrotrophic bog. Simulations of summer gross ecosystem production (GEP), ecosystem respiration (ER) and net ecosystem exchange (NEE) were evaluated against 8 years of observations and extrapolated for 80 years to identify potential effects of N fertilization and factors influencing model behavior. The model successfully simulated moss decline and raised GEP, ER and NEE on fertilized plots. GEP was systematically overestimated in the model compared to the field data due to high tolerance of Sphagnum to N deposition in the model. Model performance regarding the 8 year response of GEP and NEE to N was improved by introducing an N content threshold shifting the response of photosynthesis capacity to N content in shrubs and graminoids from positive to negative at high N contents. Such changes also eliminated the competitive advantages of vascular species and led to resilience of mosses in the long-term. Regardless of the large changes of C fluxes over the short-term, the simulated GEP, ER and NEE after 80 years depended on whether a graminoid- or shrub-dominated system evolved. When the peatland remained shrub-Sphagnum dominated, it shifted to a C source after only 10 years of fertilization at 6.4 g N m-2 yr-1, whereas this was not the case when it became graminoid-dominated. The modeling results thus highlight the importance of ecosystem adaptation and reaction of plant functional types to N deposition, when predicting the future C balance of N-polluted cool temperate bogs.

  14. Effects of experimental nitrogen deposition on peatland carbon pools and fluxes: a modelling analysis

    Science.gov (United States)

    Wu, Y.; Blodau, C.; Moore, T. R.; Bubier, J.; Juutinen, S.; Larmola, T.

    2015-01-01

    Nitrogen (N) pollution of peatlands alters their carbon (C) balances, yet long-term effects and controls are poorly understood. We applied the model PEATBOG to explore impacts of long-term nitrogen (N) fertilization on C cycling in an ombrotrophic bog. Simulations of summer gross ecosystem production (GEP), ecosystem respiration (ER) and net ecosystem exchange (NEE) were evaluated against 8 years of observations and extrapolated for 80 years to identify potential effects of N fertilization and factors influencing model behaviour. The model successfully simulated moss decline and raised GEP, ER and NEE on fertilized plots. GEP was systematically overestimated in the model compared to the field data due to factors that can be related to differences in vegetation distribution (e.g. shrubs vs. graminoid vegetation) and to high tolerance of vascular plants to N deposition in the model. Model performance regarding the 8-year response of GEP and NEE to N input was improved by introducing an N content threshold shifting the response of photosynthetic capacity (GEPmax) to N content in shrubs and graminoids from positive to negative at high N contents. Such changes also eliminated the competitive advantages of vascular species and led to resilience of mosses in the long-term. Regardless of the large changes of C fluxes over the short-term, the simulated GEP, ER and NEE after 80 years depended on whether a graminoid- or shrub-dominated system evolved. When the peatland remained shrub-Sphagnum-dominated, it shifted to a C source after only 10 years of fertilization at 6.4 g N m-2 yr-1, whereas this was not the case when it became graminoid-dominated. The modelling results thus highlight the importance of ecosystem adaptation and reaction of plant functional types to N deposition, when predicting the future C balance of N-polluted cool temperate bogs.

  15. A Model for Nitrogen Chemistry in Oxy-Fuel Combustion of Pulverized Coal

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Hansen, Stine; Toftegaard, Maja Bøg

    2011-01-01

    , heating and devolatilization of particles, and gas–solid reactions. The model is validated by comparison with entrained flow reactor results from the present work and from the literature on pulverized coal combustion in O2/CO2 and air, covering the effects of fuel, mixing conditions, temperature......In this work, a model for the nitrogen chemistry in the oxy-fuel combustion of pulverized coal has been developed. The model is a chemical reaction engineering type of model with a detailed reaction mechanism for the gas-phase chemistry, together with a simplified description of the mixing of flows......, stoichiometry, and inlet NO level. In general, the model provides a satisfactory description of NO formation in air and oxy-fuel combustion of coal, but under some conditions, it underestimates the impact on NO of replacing N2 with CO2. According to the model, differences in the NO yield between the oxy...

  16. Modelling short and long-term risks in power markets: Empirical evidence from Nord Pool

    International Nuclear Information System (INIS)

    Nomikos, Nikos K.; Soldatos, Orestes A.

    2010-01-01

    In this paper we propose a three-factor spike model that accounts for different speeds of mean reversion between normal and spiky shocks in the Scandinavian power market. In this model both short and long-run factors are unobservable and are hence estimated as latent variables using the Kalman filter. The proposed model has several advantages. First, it seems to capture in a parsimonious way the most important risks that practitioners face in the market, such as spike risk, short-term risk and long-term risk. Second, it explains the seasonal risk premium observed in the market and improves the fit between theoretical and observed forward prices, particularly for long-dated forward contracts. Finally, closed-form solutions for forward contracts, derived from the model, are consistent with the fact that the correlation between contracts of different maturities is imperfect. The resulting model is very promising, providing a very useful policy analysis and financial engineering tool to market participants for risk management and derivative pricing particularly for long-dated contracts.

  17. Mixed layer modeling in the East Pacific warm pool during 2002

    Science.gov (United States)

    Van Roekel, Luke P.; Maloney, Eric D.

    2012-06-01

    Two vertical mixing models (the modified dynamic instability model of Price et al.; PWP, and K-Profile Parameterizaton; KPP) are used to analyze intraseasonal sea surface temperature (SST) variability in the northeast tropical Pacific near the Costa Rica Dome during boreal summer of 2002. Anomalies in surface latent heat flux and shortwave radiation are the root cause of the three intraseasonal SST oscillations of order 1°C amplitude that occur during this time, although surface stress variations have a significant impact on the third event. A slab ocean model that uses observed monthly varying mixed layer depths and accounts for penetrating shortwave radiation appears to well-simulate the first two SST oscillations, but not the third. The third oscillation is associated with small mixed layer depths (impact these intraseasonal oscillations. These results suggest that a slab ocean coupled to an atmospheric general circulation model, as used in previous studies of east Pacific intraseasonal variability, may not be entirely adequate to realistically simulate SST variations. Further, while most of the results from the PWP and KPP models are similar, some important differences that emerge are discussed.

  18. Tropical Oceanic Precipitation Processes Over Warm Pool: 2D and 3D Cloud Resolving Model Simulations

    Science.gov (United States)

    Tao, W.-K.; Johnson, D.; Simpson, J.; Einaudi, Franco (Technical Monitor)

    2001-01-01

    Rainfall is a key link in the hydrologic cycle as well as the primary heat source for the atmosphere. The vertical distribution of convective latent-heat release modulates the large-scale circulations of the topics. Furthermore, changes in the moisture distribution at middle and upper levels of the troposphere can affect cloud distributions and cloud liquid water and ice contents. How the incoming solar and outgoing longwave radiation respond to these changes in clouds is a major factor in assessing climate change. Present large-scale weather and climate model simulate processes only crudely, reducing confidence in their predictions on both global and regional scales. One of the most promising methods to test physical parameterizations used in General Circulation Models (GCMs) and climate models is to use field observations together with Cloud Resolving Models (CRMs). The CRMs use more sophisticated and physically realistic parameterizations of cloud microphysical processes, and allow for their complex interactions with solar and infrared radiative transfer processes. The CRMs can reasonably well resolve the evolution, structure, and life cycles of individual clouds and clouds systems. The major objective of this paper is to investigate the latent heating, moisture and momentum budgets associated with several convective systems developed during the TOGA COARE IFA - westerly wind burst event (late December, 1992). The tool for this study is the Goddard Cumulus Ensemble (GCE) model which includes a 3-class ice-phase microphysics scheme.

  19. Online-coupled meteorology and chemistry models: history, current status, and outlook

    Directory of Open Access Journals (Sweden)

    Y. Zhang

    2008-06-01

    Full Text Available The climate-chemistry-aerosol-cloud-radiation feedbacks are important processes occurring in the atmosphere. Accurately simulating those feedbacks requires fully-coupled meteorology, climate, and chemistry models and presents significant challenges in terms of both scientific understanding and computational demand. This paper reviews the history and current status of the development and application of online-coupled meteorology and chemistry models, with a focus on five representative models developed in the US including GATOR-GCMOM, WRF/Chem, CAM3, MIRAGE, and Caltech unified GCM. These models represent the current status and/or the state-of-the science treatments of online-coupled models worldwide. Their major model features, typical applications, and physical/chemical treatments are compared with a focus on model treatments of aerosol and cloud microphysics and aerosol-cloud interactions. Aerosol feedbacks to planetary boundary layer meteorology and aerosol indirect effects are illustrated with case studies for some of these models. Future research needs for model development, improvement, application, as well as major challenges for online-coupled models are discussed.

  20. Grundfoss: Chlorination of Swimming Pools

    DEFF Research Database (Denmark)

    Hjorth, Poul G.; Hogan, John; Andreassen, Viggo

    1998-01-01

    Grundfos asked for a model, describing the problem of mixing chemicals, being dosed into water systems, to be developed. The application of the model should be dedicated to dosing aqueous solution of chlorine into swimming pools.......Grundfos asked for a model, describing the problem of mixing chemicals, being dosed into water systems, to be developed. The application of the model should be dedicated to dosing aqueous solution of chlorine into swimming pools....

  1. The implications of non-linear nitrogen chemistry in the HARM Model for use by the Environment Agency

    International Nuclear Information System (INIS)

    Metcalfe, S.E.; Whyatt, J.D.

    2000-03-01

    The findings of research into the linearity of the oxidised nitrogen chemistry in the Hull Acid Rain Model are presented, The background and structure of the HARM model are presented with modelling results, conclusions and recommendations. (author)

  2. Distinction between the Poole-Frenkel and tunneling models of electric-field-stimulated carrier emission from deep levels in semiconductors

    International Nuclear Information System (INIS)

    Ganichev, S. D.; Ziemann, E.; Prettl, W.; Yassievich, I. N.; Istratov, A. A.; Weber, E. R.

    2000-01-01

    The enhancement of the emission rate of charge carriers from deep-level defects in electric field is routinely used to determine the charge state of the defects. However, only a limited number of defects can be satisfactorily described by the Poole-Frenkel theory. An electric field dependence different from that expected from the Poole-Frenkel theory has been repeatedly reported in the literature, and no unambiguous identification of the charge state of the defect could be made. In this article, the electric field dependencies of emission of carriers from DX centers in Al x Ga 1-x As:Te, Cu pairs in silicon, and Ge:Hg have been studied applying static and terahertz electric fields, and analyzed by using the models of Poole-Frenkel and phonon assisted tunneling. It is shown that phonon assisted tunneling and Poole-Frenkel emission are two competitive mechanisms of enhancement of emission of carriers, and their relative contribution is determined by the charge state of the defect and by the electric-field strength. At high-electric field strengths carrier emission is dominated by tunneling independently of the charge state of the impurity. For neutral impurities, where Poole-Frenkel lowering of the emission barrier does not occur, the phonon assisted tunneling model describes well the experimental data also in the low-field region. For charged impurities the transition from phonon assisted tunneling at high fields to Poole-Frenkel effect at low fields can be traced back. It is suggested that the Poole-Frenkel and tunneling models can be distinguished by plotting logarithm of the emission rate against the square root or against the square of the electric field, respectively. This analysis enables one to unambiguously determine the charge state of a deep-level defect. (c) 2000 The American Physical Society

  3. A sequential vesicle pool model with a single release sensor and a ca(2+)-dependent priming catalyst effectively explains ca(2+)-dependent properties of neurosecretion

    DEFF Research Database (Denmark)

    Walter, Alexander M; da Silva Pinheiro, Paulo César; Verhage, Matthijs

    2013-01-01

    identified. We here propose a Sequential Pool Model (SPM), assuming a novel Ca(2+)-dependent action: a Ca(2+)-dependent catalyst that accelerates both forward and reverse priming reactions. While both models account for fast fusion from the Readily-Releasable Pool (RRP) under control of synaptotagmin-1...... the simultaneous changes in release rate and amplitude seen when mutating the SNARE-complex. Finally, it can account for the loss of fast- and the persistence of slow release in the synaptotagmin-1 knockout by assuming that the RRP is depleted, leading to slow and Ca(2+)-dependent fusion from the NRP. We conclude...... that the elusive 'alternative Ca(2+) sensor' for slow release might be the upstream priming catalyst, and that a sequential model effectively explains Ca(2+)-dependent properties of secretion without assuming parallel pools or sensors....

  4. Forecasting timber, biomass, and tree carbon pools with the output of state and transition models

    Science.gov (United States)

    Xiaoping Zhou; Miles A. Hemstrom

    2012-01-01

    The Integrated Landscape Assessment Project (ILAP) uses spatial vegetation data and state and transition models (STM) to forecast future vegetation conditions and the interacting effects of natural disturbances and management activities. Results from ILAP will help land managers, planners, and policymakers evaluate management strategies that reduce fire risk, improve...

  5. An evaluation model for the definition of regulatory requirements on spent fuel pool cooling systems

    International Nuclear Information System (INIS)

    Izquierdo, J.M.

    1979-01-01

    A calculation model is presented for establishing regulatory requirements in the SFPCS System. The major design factors, regulatory and design limits and key parameters are discussed. A regulatory position for internal use is proposed. Finally, associated problems and experience are presented. (author)

  6. Applying Climatically Associated Species Pools to modelling compositional change in tropical montane forests

    NARCIS (Netherlands)

    Golicher, J.D.; Cayuela, L.; Alkemade, J.R.M.; González-Espinosa, M.; Ramírez-Marcial, N.

    2008-01-01

    Aim Predictive species distribution modelling is a useful tool for extracting the maximum amount of information from biological collections and floristic inventories. However, in many tropical regions records are only available from a small number of sites. This can limit the application of

  7. Cardiac sodium channel NaV1.5 distribution in myocytes via interacting proteins: the multiple pool model.

    Science.gov (United States)

    Shy, Diana; Gillet, Ludovic; Abriel, Hugues

    2013-04-01

    The cardiac sodium current (INa) is responsible for the rapid depolarization of cardiac cells, thus allowing for their contraction. It is also involved in regulating the duration of the cardiac action potential (AP) and propagation of the impulse throughout the myocardium. Cardiac INa is generated by the voltage-gated Na(+) channel, NaV1.5, a 2016-residue protein which forms the pore of the channel. Over the past years, hundreds of mutations in SCN5A, the human gene coding for NaV1.5, have been linked to many cardiac electrical disorders, including the congenital and acquired long QT syndrome, Brugada syndrome, conduction slowing, sick sinus syndrome, atrial fibrillation, and dilated cardiomyopathy. Similar to many membrane proteins, NaV1.5 has been found to be regulated by several interacting proteins. In some cases, these different proteins, which reside in distinct membrane compartments (i.e. lateral membrane vs. intercalated disks), have been shown to interact with the same regulatory domain of NaV1.5, thus suggesting that several pools of NaV1.5 channels may co-exist in cardiac cells. The aim of this review article is to summarize the recent works that demonstrate its interaction with regulatory proteins and illustrate the model that the sodium channel NaV1.5 resides in distinct and different pools in cardiac cells. This article is part of a Special Issue entitled: Cardiomyocyte Biology: Cardiac Pathways of Differentiation, Metabolism and Contraction. Copyright © 2012 Elsevier B.V. All rights reserved.

  8. Computational fluid dynamics simulation of an industrial P. chrysogenum fermentation with a coupled 9-pool metabolic model : Towards rational scale-down and design optimization

    NARCIS (Netherlands)

    Haringa, C.; Tang, W.; Wang, G.; Deshmukh, A.T.; van Winden, Wouter A.; Chu, Ju; van Gulik, W.M.; Heijnen, J.J.; Mudde, R.F.; Noorman, H.J.

    2018-01-01

    We assess the effect of substrate heterogeneity on the metabolic response of P. chrysogenum in industrial bioreactors via the coupling of a 9-pool metabolic model with Euler-Lagrange CFD simulations. In this work, we outline how this coupled hydrodynamic-metabolic modeling can be utilized in 5

  9. Mathematics Models in Chemistry--An Innovation for Non-Mathematics and Non-Science Majors

    Science.gov (United States)

    Rash, Agnes M.; Zurbach, E. Peter

    2004-01-01

    The intention of this article is to present a year-long interdisciplinary course, Mathematical Models in Chemistry. The course is comprised of eleven units, each of which has both a mathematical and a chemical component. A syllabus of the course is given and the format of the class is explained. The interaction of the professors and the content is…

  10. An evaluation of the Cray T3D programming paradigms in atmospheric chemistry/transport models

    NARCIS (Netherlands)

    J.G. Blom (Joke); C. Keßler (Carsten); J.G. Verwer (Jan)

    1996-01-01

    textabstractIn this paper we compare the different programming paradigms available on the Cray T3D for the implementation of a 3D prototype of an Atmospheric Chemistry/Transport Model. We discuss the amount of work needed to convert existing codes to the T3D and the portability of the resulting

  11. Modeling Chemistry for Effective Chemical Education: An Interview with Ronald J. Gillespie

    Science.gov (United States)

    Cardellini, Liberato

    2010-01-01

    Ronald J. Gillespie, the inventor of the Valence Shell Electron Pair Repulsion (VSEPR) model, relates how his career as researcher in Christopher Ingold's laboratories started. Gillespie developed a passion for chemistry and chemical education, searching for more appropriate and interesting ways to transmit the essential knowledge and enthusiasm…

  12. Implementation of Argument-Driven Inquiry as an Instructional Model in a General Chemistry Laboratory Course

    Science.gov (United States)

    Kadayifci, Hakki; Yalcin-Celik, Ayse

    2016-01-01

    This study examined the effectiveness of Argument-Driven Inquiry (ADI) as an instructional model in a general chemistry laboratory course. The study was conducted over the course of ten experimental sessions with 125 pre-service science teachers. The participants' level of reflective thinking about the ADI activities, changes in their science…

  13. An advanced modeling study on the impacts and atmospheric implications of multiphase dimethyl sulfide chemistry

    Science.gov (United States)

    Hoffmann, Erik Hans; Tilgner, Andreas; Schrödner, Roland; Bräuer, Peter; Wolke, Ralf; Herrmann, Hartmut

    2016-01-01

    Oceans dominate emissions of dimethyl sulfide (DMS), the major natural sulfur source. DMS is important for the formation of non-sea salt sulfate (nss-SO42−) aerosols and secondary particulate matter over oceans and thus, significantly influence global climate. The mechanism of DMS oxidation has accordingly been investigated in several different model studies in the past. However, these studies had restricted oxidation mechanisms that mostly underrepresented important aqueous-phase chemical processes. These neglected but highly effective processes strongly impact direct product yields of DMS oxidation, thereby affecting the climatic influence of aerosols. To address these shortfalls, an extensive multiphase DMS chemistry mechanism, the Chemical Aqueous Phase Radical Mechanism DMS Module 1.0, was developed and used in detailed model investigations of multiphase DMS chemistry in the marine boundary layer. The performed model studies confirmed the importance of aqueous-phase chemistry for the fate of DMS and its oxidation products. Aqueous-phase processes significantly reduce the yield of sulfur dioxide and increase that of methyl sulfonic acid (MSA), which is needed to close the gap between modeled and measured MSA concentrations. Finally, the simulations imply that multiphase DMS oxidation produces equal amounts of MSA and sulfate, a result that has significant implications for nss-SO42− aerosol formation, cloud condensation nuclei concentration, and cloud albedo over oceans. Our findings show the deficiencies of parameterizations currently used in higher-scale models, which only treat gas-phase chemistry. Overall, this study shows that treatment of DMS chemistry in both gas and aqueous phases is essential to improve the accuracy of model predictions. PMID:27688763

  14. Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?

    Science.gov (United States)

    Niaz, Mansoor; Cardellini, Liberato

    2011-12-01

    Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.

  15. On the use of mass-conserving wind fields in chemistry-transport models

    Directory of Open Access Journals (Sweden)

    B. Bregman

    2003-01-01

    Full Text Available A new method has been developed that provides mass-conserving wind fields for global chemistry-transport models. In previous global Eulerian modeling studies a mass-imbalance was found between the model mass transport and the surface pressure tendencies. Several methods have been suggested to correct for this imbalance, but so far no satisfactory solution has been found. Our new method solves these problems by using the wind fields in a spherical harmonical form (divergence and vorticity by mimicing the physics of the weather forecast model as closely as possible. A 3-D chemistry-transport model was used to show that the calculated ozone fields with the new processing method agree remarkably better with ozone observations in the upper troposphere and lower stratosphere. In addition, the calculated age of air in the lower stratosphere show better agreement with observations, although the air remains still too young in the extra-tropical stratosphere.

  16. Atmospheric chemistry and transport modeling in the outer solar system

    Science.gov (United States)

    Lee, Yuan-Tai (Anthony)

    2001-11-01

    This thesis consists of 1-D and 2-D photochemical- dynamical modeling in the upper atmospheres of outer planets. For 1-D modeling, a unified hydrocarbon photochemical model has been studied in Jupiter, Saturn, Uranus, Neptune, and Titan, by comparing with the Voyager observations, and the recent measurements of methyl radicals by ISO in Saturn and Neptune. The CH3 observation implies a kinetically sensitive test to the measured and estimated hydrocarbon rate constants at low temperatures. We identify the key reactions that control the concentrations of CH3 in the model, such as the three-body recombination reaction, CH3 + CH3 + M --> C 2H6 + M, and the recycling reaction H + CH3 + M --> CH4 + M. The results show reasonable agreement with ISO values. In Chapter 4, the detection of PH3 in the lower stratosphere and upper troposphere of Jupiter has provided a photochemical- dynamical coupling model to derive the eddy diffusion coefficient in the upper troposphere of Jupiter. Using a two-layers photochemical model with updated photodissociation cross-sections and chemical rate constants for NH3 and PH 3, we find that the upper tropospheric eddy diffusion coefficient 106 cm2 sec-1, are required to match the derived PH3 vertical profile by the observation. The best-fit functional form derivation of eddy diffusion coefficient in the upper troposphere of Jupiter above 400 mbar is K = 2.0 × 104 (n/2.2 × 1019)-0.5 cm 2 sec-1. On the other hand, Chapter 5 demonstrates a dynamical-only 2-D model of C2H6 providing a complete test for the current 2-D transport models in Jovian lower stratosphere and upper troposphere (270 to 0.1 mbar pressure levels). Different combinations of residual advection, horizontal eddy dispersion, and vertical eddy mixing are examined at different latitudes.

  17. Implementation and evaluation of pH-dependent cloud chemistry and wetdeposition in the chemical transport model REM-Calgrid

    NARCIS (Netherlands)

    Banzhaf, S.; Schaap, M.; Kerschbaumer, A.; Reimer, E.; Stern, R.; Swaluw, E. van der; Builtjes, P.

    2012-01-01

    The Chemistry Transport Model REM-Calgrid (RCG) has been improved by implementing an enhanced description of aqueous-phase chemistry and wet deposition processes including droplet pH. A sensitivity study on cloud and rain droplet pH has been performed to investigate its impact on model sulphate

  18. Nitrogen chemistry in combustion and gasification - mechanisms and modeling

    International Nuclear Information System (INIS)

    Kilpinen, P.; Hupa, M.

    1998-01-01

    The objective of this work has been to increase the understanding of the complex details of gaseous emission formation in energy production techniques based on combustion and/or gasification. The aim has also been to improve the accuracy of mathematical furnace models when they are used for predicting emissions. The main emphasis has been on nitrogen oxides (NO x , N 2 O). The work supports development of cleaner and more efficient combustion technology. The main emphasis has been on combustion systems that are based on fluidized bed technology including both atmospheric and pressurized conditions (BFBC, CFBC, PFBC/G). The work has consisted of advanced theoretical modeling and of experiments in laboratory devices that have partly been made in collaboration with other LIEKKI projects. Two principal modeling tools have been used: detailed homogeneous chemical kinetic modeling and computational fluid dynamic simulation. In this report, the most important results of the following selected items will be presented: (1) Extension of a detailed kinetic nitrogen and hydrocarbon oxidation mechanism into elevated pressure, and parametric studies on: effect of pressure on fuel-nitrogen oxidation under PFBC conditions, effect of pressure on selective non-catalytic NO x reduction under PFBC conditions, effect of different oxidizers on hot-gas cleaning of ammonia by means of selective oxidation in gasification gas. (2) Extension of the above mechanism to include chlorine reactions at atmospheric pressure, and parametric studies on: effect of HCl on CO burn-out in FBC combustion of waste. (3) Development of more accurate emission prediction models: incorporation of more accurate submodels on hydrocarbon oxidation into CFD furnace models, and evaluation of different concepts describing the interaction between turbulence and chemical reaction, development of a mechanistic detailed 1.5-dimensional emission model for circulating fluidized bed combustors. (orig.) 14 refs

  19. Pooled population pharmacokinetic model of imipenem in plasma and the lung epithelial lining fluid.

    Science.gov (United States)

    van Hasselt, J G Coen; Rizk, Matthew L; Lala, Mallika; Chavez-Eng, Cynthia; Visser, Sandra A G; Kerbusch, Thomas; Danhof, Meindert; Rao, Gauri; van der Graaf, Piet H

    2016-06-01

    Several clinical trials have confirmed the therapeutic benefit of imipenem for treatment of lung infections. There is however no knowledge of the penetration of imipenem into the lung epithelial lining fluid (ELF), the site of action relevant for lung infections. Furthermore, although the plasma pharmacokinetics (PK) of imipenem has been widely studied, most studies have been based on selected patient groups. The aim of this analysis was to characterize imipenem plasma PK across populations and to quantify imipenem ELF penetration. A population model for imipenem plasma PK was developed using data obtained from healthy volunteers, elderly subjects and subjects with renal impairment, in order to identify predictors for inter-individual variability (IIV) of imipenem PK. Subsequently, a clinical study which measured plasma and ELF concentrations of imipenem was included in order to quantify lung penetration. A two compartmental model best described the plasma PK of imipenem. Creatinine clearance and body weight were included as subject characteristics predictive for IIV on clearance. Typical estimates for clearance, central and peripheral volume, and inter-compartmental clearance were 11.5 l h(-1) , 9.37 l, 6.41 l, 13.7 l h(-1) , respectively (relative standard error (RSE) imipenem into ELF was described using a time-independent penetration coefficient of 0.44 (RSE 14%). The identified lung penetration coefficient confirms the clinical relevance of imipenem for treatment of lung infections, while the population PK model provided insights into predictors of IIV for imipenem PK and may be of relevance to support dose optimization in various subject groups. © 2016 The British Pharmacological Society.

  20. Meso-scale modeling of air pollution transport/chemistry/deposition and its application

    International Nuclear Information System (INIS)

    Kitada, Toshihiro

    2007-01-01

    Transport/chemistry/deposition model for atmospheric trace chemical species is now regarded as an important tool for an understanding of the effects of various human activities, such as fuel combustion and deforestation, on human health, eco-system, and climate and for planning of appropriate control of emission sources. Several 'comprehensive' models have been proposed such as RADM (Chang, et al., 1987), STEM-II (Carmichael, et al., 1986), and CMAQ (Community Multi-scale Air Quality model, e.g., EPA website, 2003); the 'comprehensive' models include not only gas/aerosol phase chemistry but also aqueous phase chemistry in cloud/rain water in addition to the processes of advection, diffusion, wet deposition (mass transfer between aqueous and gas/aerosol phases), and dry deposition. The target of the development of the 'comprehensive' model will be that the model can correctly reproduce mass balance of various chemical species in the atmosphere with keeping adequate accuracy for calculated concentration distributions of chemical species. For the purpose, one of the important problems is a reliable wet deposition modeling, and here, we introduce two types of methods of 'cloud-resolving' and 'non-cloud-resolving' modeling for the wet deposition of pollutants. (author)

  1. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

    Directory of Open Access Journals (Sweden)

    Z. Peng

    2016-04-01

    Full Text Available Oxidation flow reactors (OFRs using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D, O(3P, and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to water vapor mixing ratio (H2O and external OH reactivity (OHRext, as both non-OH reactants and OH scale roughly proportionally to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D, O(3P, and O3 have relative contributions to volatile organic compound (VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. We define “riskier OFR conditions” as those with either low H2O (< 0.1 % or high OHRext ( ≥  100 s−1 in OFR185 and > 200 s−1 in OFR254. We strongly suggest avoiding such conditions as the importance of non-OH reactants can be substantial for the most sensitive species, although OH may still dominate under some riskier conditions, depending on the species present. Photolysis at non-tropospheric wavelengths (185 and 254 nm may play a significant (> 20 % role in the degradation of some aromatics, as well as some oxidation intermediates, under riskier reactor conditions, if the quantum yields are high. Under riskier conditions, some biogenics can have

  2. Unconventional Constraints on Nitrogen Chemistry using DC3 Observations and Trajectory-based Chemical Modeling

    Science.gov (United States)

    Shu, Q.; Henderson, B. H.

    2017-12-01

    Chemical transport models underestimate nitrogen dioxide observations in the upper troposphere (UT). Previous research in the UT succeeded in combining model predictions with field campaign measurements to demonstrate that the nitric acid formation rate (HO + NO2 → HNO3 (R1)) is overestimated by 22% (Henderson et al., 2012). A subsequent publication (Seltzer et al., 2015) demonstrated that single chemical constraint alters ozone and aerosol formation/composition. This work attempts to replicate previous chemical constraints with newer observations and a different modeling framework. We apply the previously successful constraint framework to Deep Convection Clouds and Chemistry (DC3). DC3 is a more recent field campaign where simulated nitrogen imbalances still exist. Freshly convected air parcels, identified in the DC3 dataset, as initial coordinates to initiate Lagrangian trajectories. Along each trajectory, we simulate the air parcel chemical state. Samples along the trajectories will form ensembles that represent possible realizations of UT air parcels. We then apply Bayesian inference to constrain nitrogen chemistry and compare results to the existing literature. Our anticipated results will confirm overestimation of HNO3 formation rate in previous work and provide further constraints on other nitrogen reaction rate coefficients that affect terminal products from NOx. We will particularly focus on organic nitrate chemistry that laboratory literature has yet to fully address. The results will provide useful insights into nitrogen chemistry that affects climate and human health.

  3. Modelling perspectives on radiation chemistry in BWR reactor core

    International Nuclear Information System (INIS)

    Ibe, Eishi

    1991-01-01

    Development of a full-system boiling water reactor core model started in 1982. The model included a two-region reactor core, one with and one without boiling. Key design parameters consider variable dose rates in a three-layer liquid downcomer. Dose rates in the core and downcomer include both generation and recombination reactions of species. Agreement is good between calculations and experimental data of oxygen concentration as a function of hydrogen concentration for different bubble sizes. Oxygen concentration is reduced in the reactor pressure vessel (RPV) by increasing bubble size. The multilayer model follows the oxygen data better than a single-layered model at high concentrations of hydrogen. Key reactions are reduced to five radiolysis reactions and four decomposition reactions for hydrogen peroxide. Calculations by the DOT 3 code showed dose rates from neutrons and gamma rays in various parts of the core. Concentrations of oxygen, hydrogen peroxide, and hydrogen were calculated by the model as a function of time from core inlet. Similar calculations for NWC and HWC were made as a function of height from core inlet both in the boiling channel an the bypass channel. Finally the model was applied to calculate the oxygen plus half the hydrogen peroxide concentrations as a function of hydrogen concentration to compare with data from five plants. Power density distribution with core height was given for an early stage and an end stage of a cycle. Increases of dose rates in the turbine for seven plants were shown as a function of increased hydrogen concentration in the reactor water

  4. Modeling of the chemistry in oxidation flow reactors with high initial NO

    Science.gov (United States)

    Peng, Zhe; Jimenez, Jose L.

    2017-10-01

    Oxidation flow reactors (OFRs) are increasingly employed in atmospheric chemistry research because of their high efficiency of OH radical production from low-pressure Hg lamp emissions at both 185 and 254 nm (OFR185) or 254 nm only (OFR254). OFRs have been thought to be limited to studying low-NO chemistry (in which peroxy radicals (RO2) react preferentially with HO2) because NO is very rapidly oxidized by the high concentrations of O3, HO2, and OH in OFRs. However, many groups are performing experiments by aging combustion exhaust with high NO levels or adding NO in the hopes of simulating high-NO chemistry (in which RO2 + NO dominates). This work systematically explores the chemistry in OFRs with high initial NO. Using box modeling, we investigate the interconversion of N-containing species and the uncertainties due to kinetic parameters. Simple initial injection of NO in OFR185 can result in more RO2 reacted with NO than with HO2 and minor non-tropospheric photolysis, but only under a very narrow set of conditions (high water mixing ratio, low UV intensity, low external OH reactivity (OHRext), and initial NO concentration (NOin) of tens to hundreds of ppb) that account for a very small fraction of the input parameter space. These conditions are generally far away from experimental conditions of published OFR studies with high initial NO. In particular, studies of aerosol formation from vehicle emissions in OFRs often used OHRext and NOin several orders of magnitude higher. Due to extremely high OHRext and NOin, some studies may have resulted in substantial non-tropospheric photolysis, strong delay to RO2 chemistry due to peroxynitrate formation, VOC reactions with NO3 dominating over those with OH, and faster reactions of OH-aromatic adducts with NO2 than those with O2, all of which are irrelevant to ambient VOC photooxidation chemistry. Some of the negative effects are the worst for alkene and aromatic precursors. To avoid undesired chemistry, vehicle emissions

  5. Hawaii ESI: POOLS (Anchialine Pool Points)

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — This data set contains sensitive biological resource data for anchialine pools in Hawaii. Anchialine pools are small, relatively shallow coastal ponds that occur...

  6. Estimation of Nitrogen Pools in Irrigated Potato Production on Sandy Soil Using the Model SUBSTOR

    Science.gov (United States)

    Prasad, Rishi; Hochmuth, George J.; Boote, Kenneth J.

    2015-01-01

    Recent increases in nitrate concentrations in the Suwannee River and associated springs in northern Florida have raised concerns over the contributions of non-point sources. The Middle Suwannee River Basin (MSRB) is of special concern because of prevalent karst topography, unconfined aquifers and sandy soils which increase vulnerability of the ground water contamination from agricultural operations- a billion dollar industry in this region. Potato (Solanum tuberosum L.) production poses a challenge in the area due to the shallow root system of potato plants, and low water and nutrient holding capacity of the sandy soils. A four-year monitoring study for potato production on sandy soil was conducted on a commercial farm located in the MSRB to identify major nitrogen (N) loss pathways and determine their contribution to the total environmental N load, using a partial N budget approach and the potato model SUBSTOR. Model simulated environmental N loading rates were found to lie within one standard deviation of the observed values and identified leaching loss of N as the major sink representing 25 to 38% (or 85 to 138 kg ha-1 N) of the total input N (310 to 349 kg ha-1 N). The crop residues left in the field after tuber harvest represented a significant amount of N (64 to 110 kg ha-1N) and posed potential for indirect leaching loss of N upon their mineralization and the absence of subsequent cover crops. Typically, two months of fallow period exits between harvest of tubers and planting of the fall row crop (silage corn). The fallow period is characterized by summer rains which pose a threat to N released from rapidly mineralizing potato vines. Strategies to reduce N loading into the groundwater from potato production must focus on development and adoption of best management practices aimed on reducing direct as well as indirect N leaching losses. PMID:25635904

  7. Laboratory and modeling studies of chemistry in dense molecular clouds

    Science.gov (United States)

    Huntress, W. T., Jr.; Prasad, S. S.; Mitchell, G. F.

    1980-01-01

    A chemical evolutionary model with a large number of species and a large chemical library is used to examine the principal chemical processes in interstellar clouds. Simple chemical equilibrium arguments show the potential for synthesis of very complex organic species by ion-molecule radiative association reactions.

  8. The Use of Molecular Modeling Programs in Medicinal Chemistry Instruction.

    Science.gov (United States)

    Harrold, Marc W.

    1992-01-01

    This paper describes and evaluates the use of a molecular modeling computer program (Alchemy II) in a pharmaceutical education program. Provided are the hardware requirements and basic program features as well as several examples of how this program and its features have been applied in the classroom. (GLR)

  9. Kinetic models in spin chemistry. 1. The hyperfine interaction

    DEFF Research Database (Denmark)

    Mojaza, M.; Pedersen, J. B.

    2012-01-01

    Kinetic models for quantum systems are quite popular due to their simplicity, although they are difficult to justify. We show that the transformation from quantum to kinetic description can be done exactly for the hyperfine interaction of one nuclei with arbitrary spin; more spins are described w...... induced enhancement of the reaction yield. (C) 2012 Elsevier B.V. All rights reserved....

  10. Surface chemistry of cellulose : from natural fibres to model surfaces

    NARCIS (Netherlands)

    Kontturi, E.J.

    2005-01-01

    The theme of the thesis was to link together the research aspects of cellulose occurring in nature (in natural wood fibres) and model surfaces of cellulose. Fundamental changes in cellulose (or fibre) during recycling of paper was a pragmatic aspect which was retained throughout the thesis with

  11. Development of a MELCOR Sodium Chemistry (NAC) Package - FY17 Progress.

    Energy Technology Data Exchange (ETDEWEB)

    Louie, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Humphries, Larry L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2018-02-01

    This report describes the status of the development of MELCOR Sodium Chemistry (NAC) package. This development is based on the CONTAIN-LMR sodium physics and chemistry models to be implemented in MELCOR. In the past three years, the sodium equation of state as a working fluid from the nuclear fusion safety research and from the SIMMER code has been implemented into MELCOR. The chemistry models from the CONTAIN-LMR code, such as the spray and pool fire mode ls, have also been implemented into MELCOR. This report describes the implemented models and the issues encountered. Model descriptions and input descriptions are provided. Development testing of the spray and pool fire models is described, including the code-to-code comparison with CONTAIN-LMR. The report ends with an expected timeline for the remaining models to be implemented, such as the atmosphere chemistry, sodium-concrete interactions, and experimental validation tests .

  12. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  13. A computational model for viscous fluid flow, heat transfer, and melting in in situ vitrification melt pools

    International Nuclear Information System (INIS)

    McHugh, P.R.; Ramshaw, J.D.

    1991-11-01

    MAGMA is a FORTRAN computer code designed to viscous flow in in situ vitrification melt pools. It models three-dimensional, incompressible, viscous flow and heat transfer. The momentum equation is coupled to the temperature field through the buoyancy force terms arising from the Boussinesq approximation. All fluid properties, except density, are assumed variable. Density is assumed constant except in the buoyancy force terms in the momentum equation. A simple melting model based on the enthalpy method allows the study of the melt front progression and latent heat effects. An indirect addressing scheme used in the numerical solution of the momentum equation voids unnecessary calculations in cells devoid of liquid. Two-dimensional calculations can be performed using either rectangular or cylindrical coordinates, while three-dimensional calculations use rectangular coordinates. All derivatives are approximated by finite differences. The incompressible Navier-Stokes equations are solved using a new fully implicit iterative technique, while the energy equation is differenced explicitly in time. Spatial derivatives are written in conservative form using a uniform, rectangular, staggered mesh based on the marker and cell placement of variables. Convective terms are differenced using a weighted average of centered and donor cell differencing to ensure numerical stability. Complete descriptions of MAGMA governing equations, numerics, code structure, and code verification are provided. 14 refs

  14. Agent-Based Modeling of Day-Ahead Real Time Pricing in a Pool-Based Electricity Market

    Directory of Open Access Journals (Sweden)

    Sh. Yousefi

    2011-09-01

    Full Text Available In this paper, an agent-based structure of the electricity retail market is presented based on which day-ahead (DA energy procurement for customers is modeled. Here, we focus on operation of only one Retail Energy Provider (REP agent who purchases energy from DA pool-based wholesale market and offers DA real time tariffs to a group of its customers. As a model of customer response to the offered real time prices, an hourly acceptance function is proposed in order to represent the hourly changes in the customer’s effective demand according to the prices. Here, Q-learning (QL approach is applied in day-ahead real time pricing for the customers enabling the REP agent to discover which price yields the most benefit through a trial-and-error search. Numerical studies are presented based on New England day-ahead market data which include comparing the results of RTP based on QL approach with that of genetic-based pricing.

  15. Thermodynamic model of a containment with pressure suppression pool for parametric studies to support the conceptual design

    International Nuclear Information System (INIS)

    Mueller, Pablo

    2004-01-01

    The aim of this work was to develop a model to simulate the evolution of the thermodynamic variables in a nuclear reactor containment with pressure suppression pool under accidental transients.We wanted a program able to give fast results, to facilitate the physical interpretation of the phenomena involved, and to make parametric studies.We did not pretend to get a precise result of a particular case.The program was made to be used as a design tool for the containment and to solve the interactions with the primary cooling system and the other security systems of the reactor, on a conceptual design context.The model consists on energy and mass balances on control volumes with liquid water, steam and a non-condensable gas like air.The dynamics of the system is shown with a base case during a loss of coolant accident.Sensibility and effects of varying some important parameters like volumes and heat and mass transfer coefficients are studied.Finally the results for the CAREM-25 reactor are compared with the codes CORAN, MELCOR 1.8.4 and CONTAIN 2.0 [es

  16. A computational model for viscous fluid flow, heat transfer, and melting in in situ vitrification melt pools

    Energy Technology Data Exchange (ETDEWEB)

    McHugh, P.R.; Ramshaw, J.D.

    1991-11-01

    MAGMA is a FORTRAN computer code designed to viscous flow in in situ vitrification melt pools. It models three-dimensional, incompressible, viscous flow and heat transfer. The momentum equation is coupled to the temperature field through the buoyancy force terms arising from the Boussinesq approximation. All fluid properties, except density, are assumed variable. Density is assumed constant except in the buoyancy force terms in the momentum equation. A simple melting model based on the enthalpy method allows the study of the melt front progression and latent heat effects. An indirect addressing scheme used in the numerical solution of the momentum equation voids unnecessary calculations in cells devoid of liquid. Two-dimensional calculations can be performed using either rectangular or cylindrical coordinates, while three-dimensional calculations use rectangular coordinates. All derivatives are approximated by finite differences. The incompressible Navier-Stokes equations are solved using a new fully implicit iterative technique, while the energy equation is differenced explicitly in time. Spatial derivatives are written in conservative form using a uniform, rectangular, staggered mesh based on the marker and cell placement of variables. Convective terms are differenced using a weighted average of centered and donor cell differencing to ensure numerical stability. Complete descriptions of MAGMA governing equations, numerics, code structure, and code verification are provided. 14 refs.

  17. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    OpenAIRE

    Zhou, Chengfeng; Jiang, Wei; Cheng, Qingzheng; Via, Brian K.

    2015-01-01

    This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR) spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS) and principal components regression (PCR) were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide bet...

  18. Measurements and Modeling of Turbulent Fluxes during Persistent Cold Air Pool Events in Salt Lake Valley, Utah

    Science.gov (United States)

    Ivey, C. E.; Sun, X.; Holmes, H.

    2017-12-01

    Land surface processes are important in meteorology and climate research since they control the partitioning of surface energy and water exchange at the earth's surface. The surface layer is coupled to the planetary boundary layer (PBL) by surface fluxes, which serve as sinks or sources of energy, moisture, momentum, and atmospheric pollutants. Quantifying the surface heat and momentum fluxes at the land-atmosphere interface, especially for different surface land cover types, is important because they can further influence the atmospheric dynamics, vertical mixing, and transport processes that impact local, regional, and global climate. A cold air pool (CAP) forms when a topographic depression (i.e., valley) fills with cold air, where the air in the stagnant layer is colder than the air aloft. Insufficient surface heating, which is not able to sufficiently erode the temperature inversion that forms during the nighttime stable boundary layer, can lead to the formation of persistent CAPs during wintertime. These persistent CAPs can last for days, or even weeks, and are associated with increased air pollution concentrations. Thus, realistic simulations of the land-atmosphere exchange are meaningful to achieve improved predictions of the accumulation, transport, and dispersion of air pollution concentrations. The focus of this presentation is on observations and modeling results using turbulence data collected in Salt Lake Valley, Utah during the 2010-2011 wintertime Persistent Cold Air Pool Study (PCAPS). Turbulent fluxes and the surface energy balance over seven land use types are quantified. The urban site has an energy balance ratio (EBR) larger than one (1.276). Negative Bowen ratio (-0.070) is found at the cropland site. In addition to turbulence observations, half-hourly WRF simulated net radiation, latent heat, sensible heat, ground heat fluxes during one persistent CAP event are evaluated using the PCAPS observations. The results show that sensible and latent

  19. Use of Laboratory Data to Model Interstellar Chemistry

    Science.gov (United States)

    Vidali, Gianfranco; Roser, J. E.; Manico, G.; Pirronello, V.

    2006-01-01

    Our laboratory research program is about the formation of molecules on dust grains analogues in conditions mimicking interstellar medium environments. Using surface science techniques, in the last ten years we have investigated the formation of molecular hydrogen and other molecules on different types of dust grain analogues. We analyzed the results to extract quantitative information on the processes of molecule formation on and ejection from dust grain analogues. The usefulness of these data lies in the fact that these results have been employed by theoreticians in models of the chemical evolution of ISM environments.

  20. Physical chemistry and modelling of the sintering of actinide oxides

    International Nuclear Information System (INIS)

    Lechelle, Jacques

    2013-01-01

    This report gives a synthesis of the work I have carried out or to which I have numerically contributed to from 1996 up to 2012 in the Department of Plutonium Uranium and minor Actinides in Cadarache CEA Center. Their main goal is the study and the modeling of the sintering process of nuclear fuels which is the unifying thread of this document. Both in order to take into account the physical and chemical features of the actinide bearing oxide material and in order to combine the different transport phenomena leading to sintering, a sub-granular scale model is under development. Extension to a varying chemical composition as well as exchanges with the gaseous phase are foreseen. A simulation on a larger scale (pellet scale) is ongoing in the framework of a PhD thesis. Validation means have been tested with (U,Pu)O 2 material on the scale of the pellet (Small Angle Neutron Diffusion), on the scale of powder granules (X-Ray High Resolution Micro-Tomography) and with CeO 2 at the 'Institut de Chimie Separative' in Marcoule on a single crystal scale (Environmental Scanning Electron Microscope). The required microstructure homogeneity for nuclear fuels has led to a campaign of experimental studies about the role of Cr 2 O 3 as a sintering aid. Whole of these studies improve our understanding of fuel sintering and hence leads to an improved mastering of this process. (author) [fr

  1. Interactive computer modeling of combustion chemistry and coalescence-dispersion modeling of turbulent combustion

    Science.gov (United States)

    Pratt, D. T.

    1984-01-01

    An interactive computer code for simulation of a high-intensity turbulent combustor as a single point inhomogeneous stirred reactor was developed from an existing batch processing computer code CDPSR. The interactive CDPSR code was used as a guide for interpretation and direction of DOE-sponsored companion experiments utilizing Xenon tracer with optical laser diagnostic techniques to experimentally determine the appropriate mixing frequency, and for validation of CDPSR as a mixing-chemistry model for a laboratory jet-stirred reactor. The coalescence-dispersion model for finite rate mixing was incorporated into an existing interactive code AVCO-MARK I, to enable simulation of a combustor as a modular array of stirred flow and plug flow elements, each having a prescribed finite mixing frequency, or axial distribution of mixing frequency, as appropriate. Further increase the speed and reliability of the batch kinetics integrator code CREKID was increased by rewriting in vectorized form for execution on a vector or parallel processor, and by incorporating numerical techniques which enhance execution speed by permitting specification of a very low accuracy tolerance.

  2. Metal transport across biomembranes: emerging models for a distinct chemistry.

    Science.gov (United States)

    Argüello, José M; Raimunda, Daniel; González-Guerrero, Manuel

    2012-04-20

    Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive features of metal transport. Among these are the relevance of multifaceted events involving metal transfer among participating proteins, the importance of coordination geometry at transmembrane transport sites, and the presence of the largely irreversible steps associated with vectorial transport. Here, we discuss how these characteristics shape novel transition metal ion transport models.

  3. A model based on Rock-Eval thermal analysis to quantify the size of the centennially persistent organic carbon pool in temperate soils

    Directory of Open Access Journals (Sweden)

    L. Cécillon

    2018-05-01

    Full Text Available Changes in global soil carbon stocks have considerable potential to influence the course of future climate change. However, a portion of soil organic carbon (SOC has a very long residence time ( >  100 years and may not contribute significantly to terrestrial greenhouse gas emissions during the next century. The size of this persistent SOC reservoir is presumed to be large. Consequently, it is a key parameter required for the initialization of SOC dynamics in ecosystem and Earth system models, but there is considerable uncertainty in the methods used to quantify it. Thermal analysis methods provide cost-effective information on SOC thermal stability that has been shown to be qualitatively related to SOC biogeochemical stability. The objective of this work was to build the first quantitative model of the size of the centennially persistent SOC pool based on thermal analysis. We used a unique set of 118 archived soil samples from four agronomic experiments in northwestern Europe with long-term bare fallow and non-bare fallow treatments (e.g., manure amendment, cropland and grassland as a sample set for which estimating the size of the centennially persistent SOC pool is relatively straightforward. At each experimental site, we estimated the average concentration of centennially persistent SOC and its uncertainty by applying a Bayesian curve-fitting method to the observed declining SOC concentration over the duration of the long-term bare fallow treatment. Overall, the estimated concentrations of centennially persistent SOC ranged from 5 to 11 g C kg−1 of soil (lowest and highest boundaries of four 95 % confidence intervals. Then, by dividing the site-specific concentrations of persistent SOC by the total SOC concentration, we could estimate the proportion of centennially persistent SOC in the 118 archived soil samples and the associated uncertainty. The proportion of centennially persistent SOC ranged from 0.14 (standard deviation

  4. A general method for the inclusion of radiation chemistry in astrochemical models.

    Science.gov (United States)

    Shingledecker, Christopher N; Herbst, Eric

    2018-02-21

    In this paper, we propose a general formalism that allows for the estimation of radiolysis decomposition pathways and rate coefficients suitable for use in astrochemical models, with a focus on solid phase chemistry. Such a theory can help increase the connection between laboratory astrophysics experiments and astrochemical models by providing a means for modelers to incorporate radiation chemistry into chemical networks. The general method proposed here is targeted particularly at the majority of species now included in chemical networks for which little radiochemical data exist; however, the method can also be used as a starting point for considering better studied species. We here apply our theory to the irradiation of H 2 O ice and compare the results with previous experimental data.

  5. Experimental and modeling studies of small molecule chemistry in expanding spherical flames

    Science.gov (United States)

    Santner, Jeffrey

    Accurate models of flame chemistry are required in order to predict emissions and flame properties, such that clean, efficient engines can be designed more easily. There are three primary methods used to improve such combustion chemistry models - theoretical reaction rate calculations, elementary reaction rate experiments, and combustion system experiments. This work contributes to model improvement through the third method - measurements and analysis of the laminar burning velocity at constraining conditions. Modern combustion systems operate at high pressure with strong exhaust gas dilution in order to improve efficiency and reduce emissions. Additionally, flames under these conditions are sensitized to elementary reaction rates such that measurements constrain modeling efforts. Measurement conditions of the present work operate within this intersection between applications and fundamental science. Experiments utilize a new pressure-release, heated spherical combustion chamber with a variety of fuels (high hydrogen content fuels, formaldehyde (via 1,3,5-trioxane), and C2 fuels) at pressures from 0.5--25 atm, often with dilution by water vapor or carbon dioxide to flame temperatures below 2000 K. The constraining ability of these measurements depends on their uncertainty. Thus, the present work includes a novel analytical estimate of the effects of thermal radiative heat loss on burning velocity measurements in spherical flames. For 1,3,5-trioxane experiments, global measurements are sufficiently sensitive to elementary reaction rates that optimization techniques are employed to indirectly measure the reaction rates of HCO consumption. Besides the influence of flame chemistry on propagation, this work also explores the chemistry involved in production of nitric oxide, a harmful pollutant, within flames. We find significant differences among available chemistry models, both in mechanistic structure and quantitative reaction rates. There is a lack of well

  6. ENERGY STAR Certified Pool Pumps

    Data.gov (United States)

    U.S. Environmental Protection Agency — Certified models meet all ENERGY STAR requirements as listed in the Version 1.1 ENERGY STAR Program Requirements for Pool Pumps that are effective as of February 15,...

  7. Sketching the Invisible to Predict the Visible: From Drawing to Modeling in Chemistry.

    Science.gov (United States)

    Cooper, Melanie M; Stieff, Mike; DeSutter, Dane

    2017-10-01

    Sketching as a scientific practice goes beyond the simple act of inscribing diagrams onto paper. Scientists produce a wide range of representations through sketching, as it is tightly coupled to model-based reasoning. Chemists in particular make extensive use of sketches to reason about chemical phenomena and to communicate their ideas. However, the chemical sciences have a unique problem in that chemists deal with the unseen world of the atomic-molecular level. Using sketches, chemists strive to develop causal mechanisms that emerge from the structure and behavior of molecular-level entities, to explain observations of the macroscopic visible world. Interpreting these representations and constructing sketches of molecular-level processes is a crucial component of student learning in the modern chemistry classroom. Sketches also serve as an important component of assessment in the chemistry classroom as student sketches give insight into developing mental models, which allows instructors to observe how students are thinking about a process. In this paper we discuss how sketching can be used to promote such model-based reasoning in chemistry and discuss two case studies of curricular projects, CLUE and The Connected Chemistry Curriculum, that have demonstrated a benefit of this approach. We show how sketching activities can be centrally integrated into classroom norms to promote model-based reasoning both with and without component visualizations. Importantly, each of these projects deploys sketching in support of other types of inquiry activities, such as making predictions or depicting models to support a claim; sketching is not an isolated activity but is used as a tool to support model-based reasoning in the discipline. Copyright © 2017 Cognitive Science Society, Inc.

  8. Challenge pools of hepatitis C virus genotypes 1-6 prototype strains: replication fitness and pathogenicity in chimpanzees and human liver-chimeric mouse models

    DEFF Research Database (Denmark)

    Bukh, Jens; Meuleman, Philip; Tellier, Raymond

    2010-01-01

    Chimpanzees represent the only animal model for studies of the natural history of hepatitis C virus (HCV). To generate virus stocks of important HCV variants, we infected chimpanzees with HCV strains of genotypes 1-6 and determined the infectivity titer of acute-phase plasma pools in additional a...

  9. Investigation on chemistry of model compounds of technetium radiopharmaceuticals

    International Nuclear Information System (INIS)

    Muenze, R.; Hartmann, E.

    1983-01-01

    The report summarized experimental and theoretical results concerning the chemical structures and the biodistribution of hydrophilic technetium chelates with hydroxycarboxylic and aminopolycarboxylic acids, thiol compounds and aliphatic and aromatic nitrogen compounds as ligands. Methods which are suitable for synthesizing and characterizing defined chelates of Tc(V), Tc(IV) and Tc(III) have been developed for crystlline substances and species in solution, respectively. For certain types of technetium chelates three dimensional structure models were calculated from atomic parameters. The electron energies and electron distribution of Tc(V) thiol compounds were calculated by quantum chemical methods in order to interprete physical properties of these substances. Biodistribution studies revealed relationships between the osteotropic behaviour and the structure of phosphorous and non-phosphorous technetium chelates and between the kidney uptake and ligand exchange ability of Tc(V) hydroxycarboxylates. Important parameters for the production of technetium-99m kits have been elaborated and used for the optimization of radiopharmaceuticals (bone-, kidney and hepatobiliaer agents). (author)

  10. Methane Feedback on Atmospheric Chemistry: Methods, Models, and Mechanisms

    Science.gov (United States)

    Holmes, Christopher D.

    2018-04-01

    The atmospheric methane (CH4) chemical feedback is a key process for understanding the behavior of atmospheric CH4 and its environmental impact. This work reviews how the feedback is defined and used, then examines the meteorological, chemical, and emission factors that control the feedback strength. Geographical and temporal variations in the feedback are described and explained by HOx (HOx = OH + HO2) production and partitioning. Different CH4 boundary conditions used by models, however, make no meaningful difference to the feedback calculation. The strength of the CH4 feedback depends on atmospheric composition, particularly the atmospheric CH4 burden, and is therefore not constant. Sensitivity tests show that the feedback depends very weakly on temperature, insolation, water vapor, and emissions of NO. While the feedback strength has likely remained within 10% of its present value over the industrial era and likely will over the twenty-first century, neglecting these changes biases our understanding of CH4 impacts. Most environmental consequences per kg of CH4 emissions, including its global warming potential (GWP), scale with the perturbation time, which may have grown as much as 40% over the industrial era and continues to rise.

  11. A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gepraegs, R; Schmitz, G; Peters, D [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

    1998-12-31

    A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

  12. A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gepraegs, R.; Schmitz, G.; Peters, D. [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

    1997-12-31

    A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

  13. Population parameters and dynamic pool models of commercial fishes in the Beibu Gulf, northern South China Sea

    Science.gov (United States)

    Wang, Xuehui; Qiu, Yongsong; Du, Feiyan; Lin, Zhaojin; Sun, Dianrong; Huang, Shuolin

    2012-01-01

    Length-frequency data of eight commercial fish species in the Beibu Gulf (Golf of Tonkin), northern South China Sea, were collected during 2006-2007. Length-weight relationships and growth and mortality parameters were analyzed using FiSAT II software. Five species had isometric growth, two species had negative allometric growth, and one species had positive allometric growth. Overall, the exploitation rates of the eight species were lower in 2006-2007 than in 1997-1999: for four species ( Saurida tumbil, Saurida undosquamis, Argyrosomus macrocephalus, and Nemipterus virgatus) it was lower in 2006-2007 than in 1997-1999, for two species ( Parargyrops edita and Trichiurus haumela) it remained the same, and for the other two species ( Trachurus japonicus and Decapterus maruadsi) it was higher in 2006-2007 than in 1997-1999. The exploitation rates might have declined because of the decline in fishing intensity caused by high crude oil prices. The optimum exploitation rate, estimated using Beverton-Holt dynamic pool models, indicated that although fishes in the Beibu Gulf could sustain high exploitation rates, the under-size fishes at first capture resulted in low yields. To increase the yield per recruitment, it is more effective to increase the size at first capture than to control fishing effort.

  14. The 1-way on-line coupled atmospheric chemistry model system MECO(n – Part 1: Description of the limited-area atmospheric chemistry model COSMO/MESSy

    Directory of Open Access Journals (Sweden)

    A. Kerkweg

    2012-01-01

    Full Text Available The numerical weather prediction model of the Consortium for Small Scale Modelling (COSMO, maintained by the German weather service (DWD, is connected with the Modular Earth Submodel System (MESSy. This effort is undertaken in preparation of a new, limited-area atmospheric chemistry model. Limited-area models require lateral boundary conditions for all prognostic variables. Therefore the quality of a regional chemistry model is expected to improve, if boundary conditions for the chemical constituents are provided by the driving model in consistence with the meteorological boundary conditions. The new developed model is as consistent as possible, with respect to atmospheric chemistry and related processes, with a previously developed global atmospheric chemistry general circulation model: the ECHAM/MESSy Atmospheric Chemistry (EMAC model. The combined system constitutes a new research tool, bridging the global to the meso-γ scale for atmospheric chemistry research. MESSy provides the infrastructure and includes, among others, the process and diagnostic submodels for atmospheric chemistry simulations. Furthermore, MESSy is highly flexible allowing model setups with tailor made complexity, depending on the scientific question. Here, the connection of the MESSy infrastructure to the COSMO model is documented and also the code changes required for the generalisation of regular MESSy submodels. Moreover, previously published prototype submodels for simplified tracer studies are generalised to be plugged-in and used in the global and the limited-area model. They are used to evaluate the TRACER interface implementation in the new COSMO/MESSy model system and the tracer transport characteristics, an important prerequisite for future atmospheric chemistry applications. A supplementary document with further details on the technical implementation of the MESSy interface into COSMO with a complete list of modifications to the COSMO code is provided.

  15. Comprehensive mechanisms for combustion chemistry: Experiment, modeling, and sensitivity analysis

    Energy Technology Data Exchange (ETDEWEB)

    Dryer, F.L.; Yetter, R.A. [Princeton Univ., NJ (United States)

    1993-12-01

    This research program is an integrated experimental/numerical effort to study pyrolysis and oxidation reactions and mechanisms for small-molecule hydrocarbon structures under conditions representative of combustion environments. The experimental aspects of the work are conducted in large diameter flow reactors, at pressures from one to twenty atmospheres, temperatures from 550 K to 1200 K, and with observed reaction times from 10{sup {minus}2} to 5 seconds. Gas sampling of stable reactant, intermediate, and product species concentrations provides not only substantial definition of the phenomenology of reaction mechanisms, but a significantly constrained set of kinetic information with negligible diffusive coupling. Analytical techniques used for detecting hydrocarbons and carbon oxides include gas chromatography (GC), and gas infrared (NDIR) and FTIR methods are utilized for continuous on-line sample detection of light absorption measurements of OH have also been performed in an atmospheric pressure flow reactor (APFR), and a variable pressure flow (VPFR) reactor is presently being instrumented to perform optical measurements of radicals and highly reactive molecular intermediates. The numerical aspects of the work utilize zero and one-dimensional pre-mixed, detailed kinetic studies, including path, elemental gradient sensitivity, and feature sensitivity analyses. The program emphasizes the use of hierarchical mechanistic construction to understand and develop detailed kinetic mechanisms. Numerical studies are utilized for guiding experimental parameter selections, for interpreting observations, for extending the predictive range of mechanism constructs, and to study the effects of diffusive transport coupling on reaction behavior in flames. Modeling using well defined and validated mechanisms for the CO/H{sub 2}/oxidant systems.

  16. The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Overview and Description of Models, Simulations and Climate Diagnostics

    Science.gov (United States)

    Lamarque, J.-F.; Shindell, D. T.; Naik, V.; Plummer, D.; Josse, B.; Righi, M.; Rumbold, S. T.; Schulz, M.; Skeie, R. B.; Strode, S.; hide

    2013-01-01

    The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP) consists of a series of time slice experiments targeting the long-term changes in atmospheric composition between 1850 and 2100, with the goal of documenting composition changes and the associated radiative forcing. In this overview paper, we introduce the ACCMIP activity, the various simulations performed (with a requested set of 14) and the associated model output. The 16 ACCMIP models have a wide range of horizontal and vertical resolutions, vertical extent, chemistry schemes and interaction with radiation and clouds. While anthropogenic and biomass burning emissions were specified for all time slices in the ACCMIP protocol, it is found that the natural emissions are responsible for a significant range across models, mostly in the case of ozone precursors. The analysis of selected present-day climate diagnostics (precipitation, temperature, specific humidity and zonal wind) reveals biases consistent with state-of-the-art climate models. The model-to- model comparison of changes in temperature, specific humidity and zonal wind between 1850 and 2000 and between 2000 and 2100 indicates mostly consistent results. However, models that are clear outliers are different enough from the other models to significantly affect their simulation of atmospheric chemistry.

  17. Development of collaborative-creative learning model using virtual laboratory media for instrumental analytical chemistry lectures

    Science.gov (United States)

    Zurweni, Wibawa, Basuki; Erwin, Tuti Nurian

    2017-08-01

    The framework for teaching and learning in the 21st century was prepared with 4Cs criteria. Learning providing opportunity for the development of students' optimal creative skills is by implementing collaborative learning. Learners are challenged to be able to compete, work independently to bring either individual or group excellence and master the learning material. Virtual laboratory is used for the media of Instrumental Analytical Chemistry (Vis, UV-Vis-AAS etc) lectures through simulations computer application and used as a substitution for the laboratory if the equipment and instruments are not available. This research aims to design and develop collaborative-creative learning model using virtual laboratory media for Instrumental Analytical Chemistry lectures, to know the effectiveness of this design model adapting the Dick & Carey's model and Hannafin & Peck's model. The development steps of this model are: needs analyze, design collaborative-creative learning, virtual laboratory media using macromedia flash, formative evaluation and test of learning model effectiveness. While, the development stages of collaborative-creative learning model are: apperception, exploration, collaboration, creation, evaluation, feedback. Development of collaborative-creative learning model using virtual laboratory media can be used to improve the quality learning in the classroom, overcome the limitation of lab instruments for the real instrumental analysis. Formative test results show that the Collaborative-Creative Learning Model developed meets the requirements. The effectiveness test of students' pretest and posttest proves significant at 95% confidence level, t-test higher than t-table. It can be concluded that this learning model is effective to use for Instrumental Analytical Chemistry lectures.

  18. A latent low-dimensional common input drives a pool of motor neurons: a probabilistic latent state-space model.

    Science.gov (United States)

    Feeney, Daniel F; Meyer, François G; Noone, Nicholas; Enoka, Roger M

    2017-10-01

    Motor neurons appear to be activated with a common input signal that modulates the discharge activity of all neurons in the motor nucleus. It has proven difficult for neurophysiologists to quantify the variability in a common input signal, but characterization of such a signal may improve our understanding of how the activation signal varies across motor tasks. Contemporary methods of quantifying the common input to motor neurons rely on compiling discrete action potentials into continuous time series, assuming the motor pool acts as a linear filter, and requiring signals to be of sufficient duration for frequency analysis. We introduce a space-state model in which the discharge activity of motor neurons is modeled as inhomogeneous Poisson processes and propose a method to quantify an abstract latent trajectory that represents the common input received by motor neurons. The approach also approximates the variation in synaptic noise in the common input signal. The model is validated with four data sets: a simulation of 120 motor units, a pair of integrate-and-fire neurons with a Renshaw cell providing inhibitory feedback, the discharge activity of 10 integrate-and-fire neurons, and the discharge times of concurrently active motor units during an isometric voluntary contraction. The simulations revealed that a latent state-space model is able to quantify the trajectory and variability of the common input signal across all four conditions. When compared with the cumulative spike train method of characterizing common input, the state-space approach was more sensitive to the details of the common input current and was less influenced by the duration of the signal. The state-space approach appears to be capable of detecting rather modest changes in common input signals across conditions. NEW & NOTEWORTHY We propose a state-space model that explicitly delineates a common input signal sent to motor neurons and the physiological noise inherent in synaptic signal

  19. Variational data assimilation schemes for transport and transformation models of atmospheric chemistry

    Science.gov (United States)

    Penenko, Alexey; Penenko, Vladimir; Tsvetova, Elena; Antokhin, Pavel

    2016-04-01

    The work is devoted to data assimilation algorithm for atmospheric chemistry transport and transformation models. In the work a control function is introduced into the model source term (emission rate) to provide flexibility to adjust to data. This function is evaluated as the constrained minimum of the target functional combining a control function norm with a norm of the misfit between measured data and its model-simulated analog. Transport and transformation processes model is acting as a constraint. The constrained minimization problem is solved with Euler-Lagrange variational principle [1] which allows reducing it to a system of direct, adjoint and control function estimate relations. This provides a physically-plausible structure of the resulting analysis without model error covariance matrices that are sought within conventional approaches to data assimilation. High dimensionality of the atmospheric chemistry models and a real-time mode of operation demand for computational efficiency of the data assimilation algorithms. Computational issues with complicated models can be solved by using a splitting technique. Within this approach a complex model is split to a set of relatively independent simpler models equipped with a coupling procedure. In a fine-grained approach data assimilation is carried out quasi-independently on the separate splitting stages with shared measurement data [2]. In integrated schemes data assimilation is carried out with respect to the split model as a whole. We compare the two approaches both theoretically and numerically. Data assimilation on the transport stage is carried out with a direct algorithm without iterations. Different algorithms to assimilate data on nonlinear transformation stage are compared. In the work we compare data assimilation results for both artificial and real measurement data. With these data we study the impact of transformation processes and data assimilation to the performance of the modeling system [3]. The

  20. A simple one-step chemistry model for partially premixed hydrocarbon combustion

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Tarrazo, Eduardo [Instituto Nacional de Tecnica Aeroespacial, Madrid (Spain); Sanchez, Antonio L. [Area de Mecanica de Fluidos, Universidad Carlos III de Madrid, Leganes 28911 (Spain); Linan, Amable [ETSI Aeronauticos, Pl. Cardenal Cisneros 3, Madrid 28040 (Spain); Williams, Forman A. [Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA 92093-0411 (United States)

    2006-10-15

    This work explores the applicability of one-step irreversible Arrhenius kinetics with unity reaction order to the numerical description of partially premixed hydrocarbon combustion. Computations of planar premixed flames are used in the selection of the three model parameters: the heat of reaction q, the activation temperature T{sub a}, and the preexponential factor B. It is seen that changes in q with equivalence ratio f need to be introduced in fuel-rich combustion to describe the effect of partial fuel oxidation on the amount of heat released, leading to a universal linear variation q(f) for f>1 for all hydrocarbons. The model also employs a variable activation temperature T{sub a}(f) to mimic changes in the underlying chemistry in rich and very lean flames. The resulting chemistry description is able to reproduce propagation velocities of diluted and undiluted flames accurately over the whole flammability limit. Furthermore, computations of methane-air counterflow diffusion flames are used to test the proposed chemistry under nonpremixed conditions. The model not only predicts the critical strain rate at extinction accurately but also gives near-extinction flames with oxygen leakage, thereby overcoming known predictive limitations of one-step Arrhenius kinetics. (author)

  1. Measurement-based modeling of bromine chemistry in the boundary layer: 1. Bromine chemistry at the Dead Sea

    Science.gov (United States)

    Tas, E.; Peleg, M.; Pedersen, D. U.; Matveev, V.; Pour Biazar, A.; Luria, M.

    2006-12-01

    The Dead Sea is an excellent natural laboratory for the investigation of Reactive Bromine Species (RBS) chemistry, due to the high RBS levels observed in this area, combined with anthropogenic air pollutants up to several ppb. The present study investigated the basic chemical mechanism of RBS at the Dead Sea using a numerical one-dimensional chemical model. Simulations were based on data obtained from comprehensive measurements performed at sites along the Dead Sea. The simulations showed that the high BrO levels measured frequently at the Dead Sea could only partially be attributed to the highly concentrated Br- present in the Dead Sea water. Furthermore, the RBS activity at the Dead Sea cannot solely be explained by a pure gas phase mechanism. This paper presents a chemical mechanism which can account for the observed chemical activity at the Dead Sea, with the addition of only two heterogeneous processes: the "Bromine Explosion" mechanism and the heterogeneous decomposition of BrONO2. Ozone frequently dropped below a threshold value of ~1 to 2 ppbv at the Dead Sea evaporation ponds, and in such cases, O3 became a limiting factor for the production of BrOx (BrO+Br). The entrainment of O3 fluxes into the evaporation ponds was found to be essential for the continuation of RBS activity, and to be the main reason for the jagged diurnal pattern of BrO observed in the Dead Sea area, and for the positive correlation observed between BrO and O3 at low O3 concentrations. The present study has shown that the heterogeneous decomposition of BrONO2 has a great potential to affect the RBS activity in areas influenced by anthropogenic emissions, mainly due to the positive correlation between the rate of this process and the levels of NO2. Further investigation of the influence of the decomposition of BrONO2 may be especially important in understanding the RBS activity at mid-latitudes.

  2. Measurement-based modeling of bromine chemistry in the boundary layer: 1. Bromine chemistry at the Dead Sea

    Directory of Open Access Journals (Sweden)

    E. Tas

    2006-01-01

    Full Text Available The Dead Sea is an excellent natural laboratory for the investigation of Reactive Bromine Species (RBS chemistry, due to the high RBS levels observed in this area, combined with anthropogenic air pollutants up to several ppb. The present study investigated the basic chemical mechanism of RBS at the Dead Sea using a numerical one-dimensional chemical model. Simulations were based on data obtained from comprehensive measurements performed at sites along the Dead Sea. The simulations showed that the high BrO levels measured frequently at the Dead Sea could only partially be attributed to the highly concentrated Br− present in the Dead Sea water. Furthermore, the RBS activity at the Dead Sea cannot solely be explained by a pure gas phase mechanism. This paper presents a chemical mechanism which can account for the observed chemical activity at the Dead Sea, with the addition of only two heterogeneous processes: the "Bromine Explosion" mechanism and the heterogeneous decomposition of BrONO2. Ozone frequently dropped below a threshold value of ~1 to 2 ppbv at the Dead Sea evaporation ponds, and in such cases, O3 became a limiting factor for the production of BrOx (BrO+Br. The entrainment of O3 fluxes into the evaporation ponds was found to be essential for the continuation of RBS activity, and to be the main reason for the jagged diurnal pattern of BrO observed in the Dead Sea area, and for the positive correlation observed between BrO and O3 at low O3 concentrations. The present study has shown that the heterogeneous decomposition of BrONO2 has a great potential to affect the RBS activity in areas influenced by anthropogenic emissions, mainly due to the positive correlation between the rate of this process and the levels of NO2. Further investigation of the influence of the decomposition of BrONO2 may be especially important in understanding the RBS activity at mid-latitudes.

  3. Geochemical and geo-electrical study of mud pools at the Mutnovsky volcano (South Kamchatka, Russia): Behavior of elements, structures of feeding channels and a model of origin

    International Nuclear Information System (INIS)

    Bessonova, E.P.; Bortnikova, S.B.; Gora, M.P.; Manstein, Yu.A.; Shevko, A.Ya.; Panin, G.L.; Manstein, A.K.

    2012-01-01

    This study presents data on the geochemical composition of boiling mud pools at the Mutnovsky volcano. The physicochemical characteristics of the pools and the concentrations of major, minor and trace elements in pool solutions vary widely. A comparison of the geochemical compositions of host rocks and solutions indicates that leaching from rocks is not the only source of chemicals in thermal solutions. Geophysical studies reveal the inner structure of thermal fields, which reflect the shapes of the underground reservoirs and feed channels. Using geophysical methods (electrical resistivity tomography and frequency domain investigations), it was shown that the vertical structure and complex geochemical zonation of the feed channels leads to a high contrast in the compositions of the mud solutions. These findings answer questions about the origin and composition of surface manifestations. To elucidate the mechanisms of solution formation, an attempt was made to describe the magmatic fluid evolution and the resulting mixing of waters by physical and mathematical models. The model illustrates fluid migration from a magma chamber to the surface. It is shown that the formation of brines corresponding to the mud pool composition is possible during secondary boiling.

  4. A three-dimensional sharp interface model for self-consistent keyhole and weld pool dynamics in deep penetration laser welding

    International Nuclear Information System (INIS)

    Pang Shengyong; Chen Liliang; Zhou Jianxin; Yin Yajun; Chen Tao

    2011-01-01

    A three-dimensional sharp interface model is proposed to investigate the self-consistent keyhole and weld pool dynamics in deep penetration laser welding. The coupling of three-dimensional heat transfer, fluid flow and keyhole free surface evolutions in the welding process is simulated. It is theoretically confirmed that under certain low heat input welding conditions deep penetration laser welding with a collapsing free keyhole could be obtained and the flow directions near the keyhole wall are upwards and approximately parallel to the keyhole wall. However, significantly different weld pool dynamics in a welding process with an unstable keyhole are numerically found. Many flow patterns in the welding process with an unstable keyhole, verified by x-ray transmission experiments, were successfully simulated and analysed. Periodical keyhole collapsing and bubble formation processes are also successfully simulated and believed to be in good agreement with experiments. The mechanisms of keyhole instability are found to be closely associated with the behaviour of humps on the keyhole wall, and it is found that the welding speed and surface tension are closely related to the formation of humps on the keyhole wall. It is also shown that the weld pool dynamics in laser welding with an unstable keyhole are closely associated with the transient keyhole instability and therefore modelling keyhole and weld pool in a self-consistent way is significant to understand the physics of laser welding.

  5. The Titan Haze Simulation Experiment: Latest Laboratory Results and Dedicated Plasma Chemistry Model

    Science.gov (United States)

    Sciamma-O'Brien, Ella; Raymond, Alexander; Mazur, Eric; Salama, Farid

    2018-06-01

    Here, we present the latest results on the gas and solid phase analyses in the Titan Haze Simulation (THS) experiment. The THS experiment, developed at NASA Ames’ COSmIC facility is a unique experimental platform that allows us to simulate Titan’s complex atmospheric chemistry at Titan-like temperature (200 K) by cooling down N2-CH4-based mixtures in a supersonic expansion before inducing the chemistry by plasma.Gas phase: The residence time of the jet-accelerated gas in the active plasma region is less than 4 µs, which results in a truncated chemistry enabling us to control how far in the chain of reactions the chemistry is processing. By adding heavier molecules in the initial gas mixture, it is then possible to study the first and intermediate steps of Titan’s atmospheric chemistry as well as specific chemical pathways, as demonstrated by mass spectrometry and comparison to Cassini CAPS data [1]. A new model was recently developed to simulate the plasma chemistry in the THS. Calculated mass spectra produced by this model are in good agreement with the experimental THS mass spectra, confirming that the short residence time in the plasma cavity limits the growth of larger species [2].Solid phase: Scanning electron microscopy and infrared spectroscopy have been used to investigate the effect of the initial gas mixture on the morphology of the THS Titan aerosol analogs as well as on the level and nature of the nitrogen incorporation into these aerosols. A comparison to Cassini VIMS observational data has shown that the THS aerosols produced in simpler mixtures, i.e., that contain more nitrogen and where the N-incorporation is in isocyanide-type molecules instead of nitriles, are more representative of Titan’s aerosols [3]. In addition, a new optical constant facility has been developed at NASA Ames that allows us to determine the complex refractive indices of THS Titan aerosol analogs from NIR to FIR (0.76-222 cm-1). The facility and preliminary results

  6. A time-dependent anisotropic plasma chemistry model of the Io plasma torus

    Science.gov (United States)

    Arridge, C. S.

    2016-12-01

    The physics of the Io plasma torus is typically modelled using one box neutral-plasma chemistry models, often referred to as neutral cloud theory models (e.g., Barbosa 1994; Delamere and Bagenal 2003). These models incorporate electron impact and photoionisation, charge exchange, molecular dissociation/recombination reactions, atomic radiatiative losses and Coulomb collisional heating. Isotropic Maxwellian distributions are usually assumed in the implementation of these models. Observationally a population of suprathermal electrons has been identified in the plasma torus and theoretically they have been shown to be important in reproducing the observed ionisation balance in the torus (e.g., Barbosa 1994). In this paper we describe an anisotropic plasma chemistry model for the Io torus that is inspired by ion cyclotron wave observations (Huddleston et al. 1994; Leisner et al. 2011), ion anisotropies due to pick up (Wilson et al. 2008), and theoretical ideas on the maintenance of the suprathermal electron population (Barbosa 1994). We present both steady state calculations and also time varying solutions (e.g., Delamere et al. 2004) where increases in the neutral source rate in the torus generates perturbations in ion anisotropies that subsequently decay over a timescale much longer than the duration of the initial perturbation. We also present a method for incorporating uncertainties in reaction rates into the model.

  7. Cloud processing of gases and aerosols in the Community Multiscale Air Quality (CMAQ) model: Impacts of extended chemistry

    Science.gov (United States)

    Clouds and fogs can significantly impact the concentration and distribution of atmospheric gases and aerosols through chemistry, scavenging, and transport. This presentation summarizes the representation of cloud processes in the Community Multiscale Air Quality (CMAQ) modeling ...

  8. Incorporating cold-air pooling into downscaled climate models increases potential refugia for snow-dependent species within the Sierra Nevada Ecoregion, CA.

    Directory of Open Access Journals (Sweden)

    Jennifer A Curtis

    Full Text Available We present a unique water-balance approach for modeling snowpack under historic, current and future climates throughout the Sierra Nevada Ecoregion. Our methodology uses a finer scale (270 m than previous regional studies and incorporates cold-air pooling, an atmospheric process that sustains cooler temperatures in topographic depressions thereby mitigating snowmelt. Our results are intended to support management and conservation of snow-dependent species, which requires characterization of suitable habitat under current and future climates. We use the wolverine (Gulo gulo as an example species and investigate potential habitat based on the depth and extent of spring snowpack within four National Park units with proposed wolverine reintroduction programs. Our estimates of change in spring snowpack conditions under current and future climates are consistent with recent studies that generally predict declining snowpack. However, model development at a finer scale and incorporation of cold-air pooling increased the persistence of April 1st snowpack. More specifically, incorporation of cold-air pooling into future climate projections increased April 1st snowpack by 6.5% when spatially averaged over the study region and the trajectory of declining April 1st snowpack reverses at mid-elevations where snow pack losses are mitigated by topographic shading and cold-air pooling. Under future climates with sustained or increased precipitation, our results indicate a high likelihood for the persistence of late spring snowpack at elevations above approximately 2,800 m and identify potential climate refugia sites for snow-dependent species at mid-elevations, where significant topographic shading and cold-air pooling potential exist.

  9. Numerical Modeling of Climate-Chemistry Connections: Recent Developments and Future Challenges

    Directory of Open Access Journals (Sweden)

    Patrick Jöckel

    2013-05-01

    Full Text Available This paper reviews the current state and development of different numerical model classes that are used to simulate the global atmospheric system, particularly Earth’s climate and climate-chemistry connections. The focus is on Chemistry-Climate Models. In general, these serve to examine dynamical and chemical processes in the Earth atmosphere, their feedback, and interaction with climate. Such models have been established as helpful tools in addition to analyses of observational data. Definitions of the global model classes are given and their capabilities as well as weaknesses are discussed. Examples of scientific studies indicate how numerical exercises contribute to an improved understanding of atmospheric behavior. There, the focus is on synergistic investigations combining observations and model results. The possible future developments and challenges are presented, not only from the scientific point of view but also regarding the computer technology and respective consequences for numerical modeling of atmospheric processes. In the future, a stronger cross-linkage of subject-specific scientists is necessary, to tackle the looming challenges. It should link the specialist discipline and applied computer science.

  10. Challenge Pools of Hepatitis C Virus Genotypes 1–6 Prototype Strains: Replication Fitness and Pathogenicity in Chimpanzees and Human Liver–Chimeric Mouse Models

    Science.gov (United States)

    Bukh, Jens; Meuleman, Philip; Tellier, Raymond; Engle, Ronald E.; Feinstone, Stephen M.; Eder, Gerald; Satterfield, William C.; Govindarajan, Sugantha; Krawczynski, Krzysztof; Miller, Roger H.; Leroux-Roels, Geert; Purcell, Robert H.

    2010-01-01

    Chimpanzees represent the only animal model for studies of the natural history of hepatitis C virus (HCV). To generate virus stocks of important HCV variants, we infected chimpanzees with HCV strains of genotypes 1–6 and determined the infectivity titer of acute-phase plasma pools in additional animals. The courses of first- and second-passage infections were similar, with early appearance of viremia, HCV RNA titers of >104.7 IU/mL, and development of acute hepatitis; the chronicity rate was 56%. The challenge pools had titers of 103–105 chimpanzee infectious doses/mL. Human liver–chimeric mice developed high-titer infections after inoculation with the challenge viruses of genotypes 1–6. Inoculation studies with different doses of the genotype 1b pool suggested that a relatively high virus dose is required to consistently infect chimeric mice. The challenge pools represent a unique resource for studies of HCV molecular virology and for studies of pathogenesis, protective immunity, and vaccine efficacy in vivo. PMID:20353362

  11. Investigating energy-based pool structure selection in the structure ensemble modeling with experimental distance constraints: The example from a multidomain protein Pub1.

    Science.gov (United States)

    Zhu, Guanhua; Liu, Wei; Bao, Chenglong; Tong, Dudu; Ji, Hui; Shen, Zuowei; Yang, Daiwen; Lu, Lanyuan

    2018-05-01

    The structural variations of multidomain proteins with flexible parts mediate many biological processes, and a structure ensemble can be determined by selecting a weighted combination of representative structures from a simulated structure pool, producing the best fit to experimental constraints such as interatomic distance. In this study, a hybrid structure-based and physics-based atomistic force field with an efficient sampling strategy is adopted to simulate a model di-domain protein against experimental paramagnetic relaxation enhancement (PRE) data that correspond to distance constraints. The molecular dynamics simulations produce a wide range of conformations depicted on a protein energy landscape. Subsequently, a conformational ensemble recovered with low-energy structures and the minimum-size restraint is identified in good agreement with experimental PRE rates, and the result is also supported by chemical shift perturbations and small-angle X-ray scattering data. It is illustrated that the regularizations of energy and ensemble-size prevent an arbitrary interpretation of protein conformations. Moreover, energy is found to serve as a critical control to refine the structure pool and prevent data overfitting, because the absence of energy regularization exposes ensemble construction to the noise from high-energy structures and causes a more ambiguous representation of protein conformations. Finally, we perform structure-ensemble optimizations with a topology-based structure pool, to enhance the understanding on the ensemble results from different sources of pool candidates. © 2018 Wiley Periodicals, Inc.

  12. An exploratory study of proficient undergraduate Chemistry II students' application of Lewis's model

    Science.gov (United States)

    Lewis, Sumudu R.

    This exploratory study was based on the assumption that proficiency in chemistry must not be determined exclusively on students' declarative and procedural knowledge, but it should be also described as the ability to use variety of reasoning strategies that enrich and diversify procedural methods. The study furthermore assumed that the ability to describe the structure of a molecule using Lewis's model and use it to predict its geometry as well as some of its properties is indicative of proficiency in the essential concepts of covalent bonding and molecule structure. The study therefore inquired into the reasoning methods and procedural techniques of proficient undergraduate Chemistry II students when solving problems, which require them to use Lewis's model. The research design included an original survey, designed by the researcher for this study, and two types of interviews, with students and course instructors. The purpose of the survey was two-fold. First and foremost, the survey provided a base for the student interview selection, and second it served as the foundation for the inquiry into the strategies the student use when solving survey problems. Twenty two students were interviewed over the course of the study. The interview with six instructors allowed to identify expected prior knowledge and skills, which the students should have acquired upon completion of the Chemistry I course. The data, including videos, audios, and photographs of the artifacts produced by students during the interviews, were organized and analyzed manually and using QSR NVivo 10. The research found and described the differences between proficient and non-proficient students' reasoning and procedural strategies when using Lewis's model to describe the structure of a molecule. One of the findings clearly showed that the proficient students used a variety of cues to reason, whereas other students used one memorized cue, or an algorithm, which often led to incorrect representations in

  13. Modeling aluminum-silicon chemistries and application to Australian acidic playa lakes as analogues for Mars

    Science.gov (United States)

    Marion, G. M.; Crowley, J. K.; Thomson, B. J.; Kargel, J. S.; Bridges, N. T.; Hook, S. J.; Baldridge, A.; Brown, A. J.; Ribeiro da Luz, B.; de Souza Filho, C. R.

    2009-06-01

    Recent Mars missions have stimulated considerable thinking about the surficial geochemical evolution of Mars. Among the major relevant findings are the presence in Meridiani Planum sediments of the mineral jarosite (a ferric sulfate salt) and related minerals that require formation from an acid-salt brine and oxidizing environment. Similar mineralogies have been observed in acidic saline lake sediments in Western Australia (WA), and these lakes have been proposed as analogues for acidic sedimentary environments on Mars. The prior version of the equilibrium chemical thermodynamic FREZCHEM model lacked Al and Si chemistries that are needed to appropriately model acidic aqueous geochemistries on Earth and Mars. The objectives of this work were to (1) add Al and Si chemistries to the FREZCHEM model, (2) extend these chemistries to low temperatures (enthalpy data. New aluminum and silicon parameterizations added 12 new aluminum/silicon minerals to this Na-K-Mg-Ca-Fe(II)-Fe(III)-Al-H-Cl-Br-SO 4-NO 3-OH-HCO 3-CO 3-CO 2-O 2-CH 4-Si-H 2O system that now contain 95 solid phases. There were similarities, differences, and uncertainties between Australian acidic, saline playa lakes and waters that likely led to the Burns formation salt accumulations on Mars. Both systems are similar in that they are dominated by (1) acidic, saline ground waters and sediments, (2) Ca and/or Mg sulfates, and (3) iron precipitates such as jarosite and hematite. Differences include: (1) the dominance of NaCl in many WA lakes, versus the dominance of Fe-Mg-Ca-SO 4 in Meridiani Planum, (2) excessively low K + concentrations in Meridiani Planum due to jarosite precipitation, (3) higher acid production in the presence of high iron concentrations in Meridiani Planum, and probably lower rates of acid neutralization and hence, higher acidities on Mars owing to colder temperatures, and (4) lateral salt patterns in WA lakes. The WA playa lakes display significant lateral variations in mineralogy and water

  14. Reactive transport modelling of groundwater chemistry in a chalk aquifer at the watershed scale.

    Science.gov (United States)

    Mangeret, A; De Windt, L; Crançon, P

    2012-09-01

    This study investigates thermodynamics and kinetics of water-rock interactions in a carbonate aquifer at the watershed scale. A reactive transport model is applied to the unconfined chalk aquifer of the Champagne Mounts (France), by considering both the chalk matrix and the interconnected fracture network. Major element concentrations and main chemical parameters calculated in groundwater and their evolution along flow lines are in fair agreement with field data. A relative homogeneity of the aquifer baseline chemistry is rapidly reached in terms of pH, alkalinity and Ca concentration since calcite equilibrium is achieved over the first metres of the vadose zone. However, incongruent chalk dissolution slowly releases Ba, Mg and Sr in groundwater. Introducing dilution effect by rainwater infiltration and a local occurrence of dolomite improves the agreement between modelling and field data. The dissolution of illite and opal-CT, controlling K and SiO(2) concentrations in the model, can be approximately tackled by classical kinetic rate laws, but not the incongruent chalk dissolution. An apparent kinetic rate has therefore been fitted on field data by inverse modelling: 1.5×10(-5) mol(chalk)L (-1) water year (-1). Sensitivity analysis indicates that the CO(2) partial pressure of the unsaturated zone is a critical parameter for modelling the baseline chemistry over the whole chalk aquifer. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. Causes and impacts of changes in the stratospheric meridional circulation in a chemistry-climate model

    Energy Technology Data Exchange (ETDEWEB)

    Garny, Hella

    2011-05-13

    The stratospheric meridional circulation is projected to be subject to changes due to enhanced greenhouse-gas concentrations in the atmosphere. This study aims to diagnose and explain long-term changes in the stratospheric meridional circulation using the chemistry-climate model E39CA. The diagnosed strengthening of the circulation is found to be driven by increases in tropical sea surface temperatures which lead to a strengthening and upward shift of the subtropical jets. This enables enhanced vertical propagation of large scale waves into the lower stratosphere, and therefore stronger local wave forcing of the meridional circulation in the tropical lower stratosphere. The impact of changes in transport on the ozone layer is analysed using a newly developed method that allows the separation of the effects of transport and chemistry changes on ozone. It is found that future changes of mean stratospheric ozone concentrations are largely determined by changes in chemistry, while changes in transport of ozone play a minor role. (orig.)

  16. Pooling and correlated neural activity

    Directory of Open Access Journals (Sweden)

    Robert Rosenbaum

    2010-04-01

    Full Text Available Correlations between spike trains can strongly modulate neuronal activity and affect the ability of neurons to encode information. Neurons integrate inputs from thousands of afferents. Similarly, a number of experimental techniques are designed to record pooled cell activity. We review and generalize a number of previous results that show how correlations between cells in a population can be amplified and distorted in signals that reflect their collective activity. The structure of the underlying neuronal response can significantly impact correlations between such pooled signals. Therefore care needs to be taken when interpreting pooled recordings, or modeling networks of cells that receive inputs from large presynaptic populations. We also show that the frequently observed runaway synchrony in feedforward chains is primarily due to the pooling of correlated inputs.

  17. Design performances and chemistry program supporting the FA3 /UKEPRTM activity management: experience and modeling balance

    International Nuclear Information System (INIS)

    Tigeras, Arancha; Clinard, Marie-Helene; Chahma, Farah; Jolivet, Patrick; Bremnes, Oystein; Bachet, Martin

    2012-09-01

    EPR TM reactor accounts with an evolutionary design that provides the appropriate features to ensure the safety implementation of different chemistry and radiochemistry options. ALARP considerations have been taken into account by EDF-AREVA for making decisions relating to the activity management in the primary circuit of Flamanville 3-EPR TM and UK-EPR TM reactors. The water chemistry and radiochemistry concept implemented in FA3-EPR TM and UK-EPR TM reactors is the result of an exhaustive selection process based on the balance between the theoretical developments, the laboratory tests and the NPP experience concerning the diverse areas associated with: - The source term identification and characterization: The understanding of the origin and behavior of fission products/actinides, corrosion products and activation products constitutes the essential support for the selection of suitable parameters and criteria to monitor the system integrity, the tramp-uranium and radiation build-up and the discharges to the environment. - The source term quantification: The balance between the baseline data from PWR forerunner reactors and the assessments performed by modeling constitutes the major demonstration of the source term accuracy. This approach ensures that activity risks are understood and can be managed with the EPR TM design options. - The EPR TM design options evaluation: The sensitivity analysis results show the influence of the fuel management, the material choice and the chemistry conditioning on several domains such as the activity coolant and the fuel/ex-core crud management. EDF-AREVA demonstrates by means of this process that the design, sizing and chemistry conditioning of EPR TM reactor primary circuit are adapted to guarantee the correct activity management. The methodology developed, based on qualitative and quantitative assessments, intends to propose to the Nuclear Industry several alternatives for evaluating and/or improving the compliance with

  18. A report on workshops: General circulation model study of climate- chemistry interaction

    International Nuclear Information System (INIS)

    Wei-Chyung, Wang; Isaksen, I.S.A.

    1993-01-01

    This report summarizes the discussion on General Circulation Model Study of Climate-Chemistry Interaction from two workshops, the first held 19--21 August 1992 at Oslo, Norway and the second 26--27 May 1993 at Albany, New York, USA. The workshops are the IAMAP activities under the Trace Constituent Working Group. The main objective of the two workshops was to recommend specific general circulation model (GCM) studies of the ozone distribution and the climatic effect of its changes. The workshops also discussed the climatic implications of increasing sulfate aerosols because of its importance to regional climate. The workshops were organized into four working groups: observation of atmospheric O 3 ; modeling of atmospheric chemical composition; modeling of sulfate aerosols; and aspects of climate modeling

  19. Integrating chemistry into 3D climate models: Detailed kinetics in the troposphere and stratosphere of a global climate model

    Energy Technology Data Exchange (ETDEWEB)

    Kao, C.Y.J.; Elliott, S. [Los Alamos National Lab., NM (United States). Earth and Environmental Sciences Div.; Turco, R.P.; Zhao, X. [Univ. of California, Los Angeles, CA (United States)

    1997-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The motivation for the project is to create the first complete, three-dimensional climate model that enfolds atmospheric photochemistry. The LANL chemical global climate model (GCM) not only distributes the trace greenhouse gases and modifies their concentrations within the detailed photochemical web, but also permits them to influence the radiation field and so force their own transport. Both atmospheric chemistry and fluid dynamics are nonlinear and zonally asymmetric phenomena. They can only be adequately modeled in three dimensions on the global grid. The kinetics-augmented GCM is the only program within the atmospheric community capable of investigating interaction involving chemistry and transport. The authors have conducted case studies of timely three-dimensional chemistry issues. Examples include ozone production from biomass burning plumes, kinetic feedbacks in zonally asymmetric transport phenomena with month- to year-long time scales, and volcano sulfate aerosols with respect to their potential effects on tropospheric ozone depletion.

  20. Swimming pool cleaner poisoning

    Science.gov (United States)

    Swimming pool cleaner poisoning occurs when someone swallows this type of cleaner, touches it, or breathes in ... The harmful substances in swimming pool cleaner are: Bromine ... copper Chlorine Soda ash Sodium bicarbonate Various mild acids

  1. Swimming pool granuloma

    Science.gov (United States)

    ... this page: //medlineplus.gov/ency/article/001357.htm Swimming pool granuloma To use the sharing features on this page, please enable JavaScript. A swimming pool granuloma is a long-term (chronic) skin ...

  2. Hydroxyl and Hydroperoxy Radical Chemistry during the MCMA-2006 Field Campaign: Measurement and Model Comparison

    Science.gov (United States)

    Dusanter, S.; Vimal, D.; Stevens, P. S.; Volkamer, R.; Molina, L. T.

    2007-12-01

    The Mexico City Metropolitan Area (MCMA) field campaign, held in March 2006, was a unique opportunity to collect data in one of the most polluted megacities in the world. Such environments exhibit a complex oxidation chemistry involving a strong coupling between odd hydrogen radicals (HOX=OH+HO2) and nitrogen oxides species (NOX=NO+NO2). High levels of volatile organic compounds (VOCs) and NOX control the HOX budget and lead to elevated tropospheric ozone formation. The HOX-NOX coupling can be investigated by comparing measured and model-predicted HOx concentrations. Atmospheric HOX concentrations were measured by the Indiana University laser-induced fluorescence instrument and data were collected at the Instituto Mexicano del Petroleo between 14 and 31 March. Measured hydroxyl radical (OH) concentrations are comparable to that measured in less polluted urban environments and suggest that the OH concentrations are highly buffered under high NOX conditions. In contrast, hydroperoxy radical (HO2) concentrations are more sensitive to the NOX levels and are highly variable between different urban sites. Enhanced levels of OH and HO2 radicals were observed on several days between 9h30-11h00 AM and suggest an additional HOX source for the morning hours and/or a fast HOX cycling under the high NOX conditions of the MCMA. A preliminary investigation of the HOX chemistry occurring in the MCMA urban atmosphere was performed using a photochemical box model based on the Regional Atmospheric Chemistry Mechanism (RACM). Model comparisons will be presented and the agreement between measured and predicted HOX concentrations will be discussed.

  3. Modelling of crack chemistry in sensitized stainless steel in boiling water reactor environments

    International Nuclear Information System (INIS)

    Turnbull, A.

    1997-01-01

    An advanced model has been used to predict the chemistry and potential in a stress corrosion crack in sensitized stainless steel in a boiling water reactor (BWR) environment. The model assumes trapezoidal crack geometry, incorporates anodic reaction and cathodic reduction within the crack, and takes into account the limited solubility of cations in high temperature water. The results indicate that the crack tip potential is not independent of the external potential, and that the reactions on the walls of the crack must be included for reliable prediction. Accordingly, both the modelling assumptions of Ford and Andresen and of Macdonald and Urquidi-Macdonald, whilst having merit, are not fully satisfactory. Extended application of the model for improved prediction of stress corrosion crack growth rate is constrained by limitations in electrochemical data which are currently inadequate. (author)

  4. Study of hybrid laser / MAG welding process: characterization of the geometry and the hydrodynamics of the melt pool and development of a 3D thermal model

    International Nuclear Information System (INIS)

    Le Guen, E.

    2010-11-01

    Hybrid laser/MIG-MAG welding shows high advantages compared to laser welding or GMAW arc welding used separately. Thanks to this process, higher productivity can be gained through higher welding speed, higher squeeze tolerance moreover possible improvement of the metallurgical properties of the weld seam can be obtained. However, many operating parameters have to be set up in order to achieve optimal process. The complex physical phenomena, which govern welding process, have to be understood in order to use efficiently this technique in mass production. Understanding of these phenomena is also necessary to program numerical simulations which fit to this process. In the first step, experimental studies have been carried out with GMAW, laser and hybrid welding on samples of S355 steel. Influence of operating parameters has been analyzed through films performed with speed camera and macro-graphies of weld seam cross section. Surface deformations of the melt pool, induced by the arc pressure, weld pool length, droplet detachment and welding speed, have been analyzed precisely from images of the surface melt pool. In a second step, a numerical model was developed using the COMSOL Multiphysics software for MAG, laser and hybrid laser/MAG welding processes. A 3D quasi-stationary model has been calculated from the temperature field within the metal. The originality of the MAG and hybrid model lies in the prediction of the melt pool surface profile used to determine the 3D geometry, by taking into account the material input. The influence of different parameters such as arc power and speed welding on the efficiency as well as the distribution radius of the arc power and the arc pressure are analyzed through validations with different experimental results and different calculation configurations. (author)

  5. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  6. Evaluation of an experiment modelling heat transfer from the melt pool for use in VVER 440/213 reactors

    International Nuclear Information System (INIS)

    Skop, J.

    2003-12-01

    The strategy of confining core melt within the reactor vessel is among promising strategies to mitigate severe accidents of VVER 440/213 reactors. This strategy consists in residual heat removal from the melt by external vessel cooling from the outside, using water from the flooded reactor downcomer. This approach can only be successful if the critical heat flux on the external vessel surface is not exceeded. This can be assessed based on the parameters of heat transfer from the core melt pool in the conditions of natural circulation within the pool. Those parameters are the subject of the report. A basic description of the terms and physical basis of the strategy of confining core melt inside the vessel is given in Chapter 2, which also briefly explains similarity theory, based on which the results obtained on experimental facilities, using simulation materials, can be related to the actual situation inside a real reactor. Chapter 3 presents an overview of experimental work addressing the characteristics of heat transfer from the core melt pool in natural circulation conditions and a description of the experimental facilities. An overview of the results emerging from the experiments and their evaluation with respect to their applicability to reactors in Czech nuclear power plants are given in Chapter 4

  7. Tropospheric jet response to Antarctic ozone depletion: An update with Chemistry-Climate Model Initiative (CCMI) models

    Science.gov (United States)

    Son, Seok-Woo; Han, Bo-Reum; Garfinkel, Chaim I.; Kim, Seo-Yeon; Park, Rokjin; Abraham, N. Luke; Akiyoshi, Hideharu; Archibald, Alexander T.; Butchart, N.; Chipperfield, Martyn P.; Dameris, Martin; Deushi, Makoto; Dhomse, Sandip S.; Hardiman, Steven C.; Jöckel, Patrick; Kinnison, Douglas; Michou, Martine; Morgenstern, Olaf; O’Connor, Fiona M.; Oman, Luke D.; Plummer, David A.; Pozzer, Andrea; Revell, Laura E.; Rozanov, Eugene; Stenke, Andrea; Stone, Kane; Tilmes, Simone; Yamashita, Yousuke; Zeng, Guang

    2018-05-01

    The Southern Hemisphere (SH) zonal-mean circulation change in response to Antarctic ozone depletion is re-visited by examining a set of the latest model simulations archived for the Chemistry-Climate Model Initiative (CCMI) project. All models reasonably well reproduce Antarctic ozone depletion in the late 20th century. The related SH-summer circulation changes, such as a poleward intensification of westerly jet and a poleward expansion of the Hadley cell, are also well captured. All experiments exhibit quantitatively the same multi-model mean trend, irrespective of whether the ocean is coupled or prescribed. Results are also quantitatively similar to those derived from the Coupled Model Intercomparison Project phase 5 (CMIP5) high-top model simulations in which the stratospheric ozone is mostly prescribed with monthly- and zonally-averaged values. These results suggest that the ozone-hole-induced SH-summer circulation changes are robust across the models irrespective of the specific chemistry-atmosphere-ocean coupling.

  8. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Science.gov (United States)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  9. Effects of D-region RF heating studied with the Sodankylä Ion Chemistry model

    Directory of Open Access Journals (Sweden)

    C.-F. Enell

    2005-07-01

    Full Text Available The upper mesosphere and lower thermosphere, or ionospheric D region, is an atmospheric layer which is difficult to access experimentally. A useful method that also has a large potential for further studies is artificial heating of electrons by means of powerful radio transmitters. Here we estimate the effect of D-region heating for a few typical cases of high electron density – daylight, typical auroral electron precipitation, and a solar proton event – by coupling a model of RF electron heating to the Sodankylä Ion Chemistry (SIC model. The predicted effects are among others an increase in the ratio of the concentration of negative ions to that of free electrons, and an increase in the absorption of cosmic noise as measured by riometers. For the model runs presented in this paper we have calculated the absorption for the frequency (38.2MHz of the IRIS imaging riometer in Kilpisjärvi, Finland, as observing the ionosphere above the EISCAT Heater in Tromsø, Norway. The predicted enhancements of the absorption are 0.2–0.8dB, an effect which is clearly detectable.

    Keywords. Ionosphere (Active experiments; Ion chemistry and composition; Wave propagation

  10. Effects of D-region RF heating studied with the Sodankylä Ion Chemistry model

    Directory of Open Access Journals (Sweden)

    C.-F. Enell

    2005-07-01

    Full Text Available The upper mesosphere and lower thermosphere, or ionospheric D region, is an atmospheric layer which is difficult to access experimentally. A useful method that also has a large potential for further studies is artificial heating of electrons by means of powerful radio transmitters. Here we estimate the effect of D-region heating for a few typical cases of high electron density – daylight, typical auroral electron precipitation, and a solar proton event – by coupling a model of RF electron heating to the Sodankylä Ion Chemistry (SIC model. The predicted effects are among others an increase in the ratio of the concentration of negative ions to that of free electrons, and an increase in the absorption of cosmic noise as measured by riometers. For the model runs presented in this paper we have calculated the absorption for the frequency (38.2MHz of the IRIS imaging riometer in Kilpisjärvi, Finland, as observing the ionosphere above the EISCAT Heater in Tromsø, Norway. The predicted enhancements of the absorption are 0.2–0.8dB, an effect which is clearly detectable. Keywords. Ionosphere (Active experiments; Ion chemistry and composition; Wave propagation

  11. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Chengfeng Zhou

    2015-01-01

    Full Text Available This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS and principal components regression (PCR were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide better predictive capability while PCR exhibited a more precise estimate of loading peaks and suggests that PCR is better for model interpretation of key underlying functional groups. Specifically, when PCR was utilized, an error in peak loading of ±15 cm−1 from the true mean was quantified. Application of the first derivative appeared to assist in improving both PCR and PLS loading precision. Research results identified the wavenumbers important in the prediction of extractives, lignin, cellulose, and hemicellulose and further demonstrated the utility in FT-IR for rapid monitoring of wood chemistry.

  12. A model study of the plasma chemistry of stratospheric Blue Jets

    Science.gov (United States)

    Winkler, Holger; Notholt, Justus

    2015-04-01

    Stratospheric Blue Jets (BJs) are upward propagating discharges in the altitude range 15-40 km above thunderstorms. They appear as conical bodies of blue light originating at the top of thunderclouds and proceed upward with velocities of the order of 100 km/s. Electric discharges in the atmosphere are known to have chemical effects. Of particular interest is the liberation of atomic oxygen and the formation of reactive nitrogen radicals. We have used a numerical plasma chemistry model in order to simulate the chemical processes in stratospheric BJs. It was applied to BJ streamers in the altitude range 18-38 km. The model results show that there is a production of ozone from atomic oxygen liberated at the streamer tips. At the same time, significant amounts of nitric oxide are produced. Compared to earlier plasma chemistry simulations of BJ streamers, the production of NO and O3 is by orders of magnitude larger. Additionally, the chemical processes in the leader part of a BJ have been simulated for the first time. In the leader channel, driven by high-temperature reactions, the concentration of N2O and NO increases by several orders of magnitude, and there is a significant depletion of ozone. The model results might gain importance by the fact that the chemical perturbations in BJs are largest at altitudes of the stratospheric ozone layer.

  13. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  14. Impact of two chemistry mechanisms fully coupled with mesoscale model on the atmospheric pollutants distribution

    Science.gov (United States)

    Arteta, J.; Cautenet, S.; Taghavi, M.; Audiffren, N.

    Air quality models (AQM) consist of many modules (meteorology, emission, chemistry, deposition), and in some conditions such as: vicinity of clouds or aerosols plumes, complex local circulations (mountains, sea breezes), fully coupled models (online method) are necessary. In order to study the impact of lumped chemical mechanisms in AQM simulations, we examine the ability of both different chemical mechanisms: (i) simplified: Condensed Version of the MOdèle de Chimie Atmosphérique 2.2 (CV-MOCA2.2), and (ii) reference: Regional Atmospheric Chemistry Model (RACM), which are coupled online with the Regional Atmospheric Modeling Systems (RAMS) model, on the distribution of pollutants. During the ESCOMPTE experiment (Expérience sur Site pour COntraindre les Modèles de Pollution et de Transport d'Emissions) conducted over Southern France (including urban and industrial zones), Intensive observation periods (IOP) characterized by various meteorological and mixed chemical conditions are simulated. For both configurations of modeling, numerical results are compared with surface measurements (75 stations) for primary (NO x) and secondary (O 3) species. We point out the impact of the two different chemical mechanisms on the production of species involved in the oxidizing capacity such as ozone and radicals within urban and industrial areas. We highlight that both chemical mechanisms produce very similar results for the main pollutants (NO x and O 3) in three-dimensional (3D) distribution, despite large discrepancies in 0D modeling. For ozone concentration, we found sometimes small differences (5-10 ppb) between the mechanisms under study according to the cases (polluted or not). The relative difference between the two mechanisms over the whole domain is only -7% for ozone from CV-MOCA 2.2 versus RACM. When the order of magnitude is needed rather than an accurate estimate, a reduced mechanism is satisfactory. It has the advantage of running faster (four times less than CPU

  15. Water and complex organic chemistry in the cold dark cloud Barnard 5: Observations and Models

    Science.gov (United States)

    Wirström, Eva; Charnley, Steven B.; Taquet, Vianney; Persson, Carina M.

    2015-08-01

    Studies of complex organic molecule (COM) formation have traditionally been focused on hot cores in regions of massive star formation, where chemistry is driven by the elevated temperatures - evaporating ices and allowing for endothermic reactions in the gas-phase. As more sensitive instruments have become available, the types of objects known to harbour COMs like acetaldehyde (CH3CHO), dimethyl ether (CH3OCH3), methyl formate (CH3OCHO), and ketene (CH2CO) have expanded to include low mass protostars and, recently, even pre-stellar cores. We here report on the first in a new category of objects harbouring COMs: the cold dark cloud Barnard 5 where non-thermal ice desorption induce complex organic chemistry entirely unrelated to local star-formation.Methanol, which only forms efficiently on the surfaces of dust grains, provide evidence of efficient non-thermal desorption of ices in the form of prominent emission peaks offset from protostellar activity and high density tracers in cold molecular clouds. A study with Herschel targeting such methanol emission peaks resulted in the first ever detection of gas-phase water offset from protostellar activity in a dark cloud, at the so called methanol hotspot in Barnard 5.To model the effect a transient injection of ices into the gas-phase has on the chemistry of a cold, dark cloud we have included gas-grain interactions in an existing gas-phase chemical model and connected it to a chemical reaction network updated and expanded to include the formation and destruction paths of the most common COMs. Results from this model will be presented.Ground-based follow-up studies toward the methanol hotspot in B5 have resulted in the detection of a number of COMs, including CH2CO, CH3CHO, CH3OCH3, and CH3OCHO, as well as deuterated methanol (CH2DOH). Observations have also confirmed that COM emission is extended and not localised to a core structure. The implications of these observational and theoretical studies of B5 will be discussed

  16. Reduction methods and uncertainty analysis: application to a Chemistry-Transport Model for modeling and simulation of impacts

    International Nuclear Information System (INIS)

    Boutahar, Jaouad

    2004-01-01

    In an integrated impact assessment, one has to test several scenarios of the model inputs or/and to identify the effects of model input uncertainties on the model outputs. In both cases, a large number of simulations of the model is necessary. That of course is not feasible with comprehensive Chemistry-Transport Model, due to the need for huge CPU times. Two approaches may be used in order to circumvent these difficulties: The first approach consists in reducing the computational cost of the original model by building a reduced model. Two reduction techniques are used: the first method, POD, is related to the statistical behaviour of the system and is based on a proper orthogonal decomposition of the solutions. The second method, is an efficient representation of the input/output behaviour through look-up tables. It describes the output model as an expansion of finite hierarchical correlated function in terms of the input variables. The second approach is based on reducing the number of models runs required by the standard Monte Carlo methods. It characterizes the probabilistic response of the uncertain model output as an expansion of orthogonal polynomials according to model inputs uncertainties. Then the classical Monte Carlo simulation can easily be used to compute the probability density of the uncertain output. Another key point in an integrated impact assessment is to develop strategies for the reduction of emissions by computing Source/Receptor matrices for several years of simulations. We proposed here an efficient method to calculate these matrices by using the adjoint model and in particular by defining the 'representative chemical day'. All of these methods are applied to POLAIR3D, a Chemistry-Transport model developed in this thesis. (author) [fr

  17. A low-order coupled chemistry meteorology model for testing online and offline data assimilation schemes

    Science.gov (United States)

    Haussaire, J.-M.; Bocquet, M.

    2015-08-01

    Bocquet and Sakov (2013) have introduced a low-order model based on the coupling of the chaotic Lorenz-95 model which simulates winds along a mid-latitude circle, with the transport of a tracer species advected by this zonal wind field. This model, named L95-T, can serve as a playground for testing data assimilation schemes with an online model. Here, the tracer part of the model is extended to a reduced photochemistry module. This coupled chemistry meteorology model (CCMM), the L95-GRS model, mimics continental and transcontinental transport and the photochemistry of ozone, volatile organic compounds and nitrogen oxides. Its numerical implementation is described. The model is shown to reproduce the major physical and chemical processes being considered. L95-T and L95-GRS are specifically designed and useful for testing advanced data assimilation schemes, such as the iterative ensemble Kalman smoother (IEnKS) which combines the best of ensemble and variational methods. These models provide useful insights prior to the implementation of data assimilation methods on larger models. We illustrate their use with data assimilation schemes on preliminary, yet instructive numerical experiments. In particular, online and offline data assimilation strategies can be conveniently tested and discussed with this low-order CCMM. The impact of observed chemical species concentrations on the wind field can be quantitatively estimated. The impacts of the wind chaotic dynamics and of the chemical species non-chaotic but highly nonlinear dynamics on the data assimilation strategies are illustrated.

  18. Structural integrity assessment of HANARO pool cover

    International Nuclear Information System (INIS)

    Ryu, Jeong Soo

    2001-11-01

    This report is for the seismic analysis and the structural integrity evaluation of HANARO Pool Cover in accordances with the requirement of the Technical Specification for Seismic Analysis of HANARO Pool Cover. For performing the seismic analysis and evaluating the structural integrity for HANARO Pool Cover, the finite element analysis model using ANSYS 5.7 was developed and the dynamic characteristics were analyzed. The seismic response spectrum analyses of HANARO Pool Cover under the design floor response spectrum loads of OBE and SSE were performed. The analysis results show that the stress values in HANARO Pool Cover for the seismic loads are within the ASME Code limits. It is also confirmed that the fatigue usage factor is less than 1.0. Therefore any damage on structural integrity is not expected when an HANARO Pool Cover is installed in the upper part of the reactor pool

  19. Surface chemistry of first wall materials - From fundamental data to modeling

    International Nuclear Information System (INIS)

    Linsmeier, Ch.; Reinelt, M.; Schmid, K.

    2011-01-01

    The application of different materials at the first wall of fusion devices, like beryllium, carbon, and tungsten in the case of ITER, unavoidably leads to the formation of compounds. These compounds are created dynamically during operation and depend on the local parameters like surface temperature, incoming particle energies and species. In dedicated, well-defined laboratory experiments, using mainly X-ray photoelectron spectroscopy and Rutherford backscattering analysis for qualitative and quantitative chemical surface analysis, the parameter space in relevant element combinations are investigated. These studies lead to a deep understanding of the reaction mechanisms under the applied conditions and to a quantitative description of reaction and diffusion processes. These data can be parameterized and integrated into a modeling approach which combines dynamic surface chemistry with the modeling of the transport in the plasma. Two different approaches for surface reaction modeling are compared and benchmarked with experimental data.

  20. Recoil chemistry and solid state exchange in cobalt complexes : a new model

    International Nuclear Information System (INIS)

    Ramshesh, V.

    1981-01-01

    During the last thirty years considerable work has been done on various aspects of recoil chemistry and solid state exchange in cobalt complexes. Several interesting features such as 'oxygen effect', 'water of hydration effect', 'dilution with isomorphous materials', etc., have been observed. These data led workers to reject the older hypothesis based on 'fragmentation' and 'recombination' and suggest models based on exciton or electron induced exchange. However some recent data show that perhaps both the processes viz., thermal annealing in n-irradiated systems and solid state exchange are not bulk processes. This has led the author to propose a new model. In this model greater emphasis is placed on dissociation reactions followed by recombination and/or exchange reactions. (author)

  1. Uncertainty estimation and ensemble forecast with a chemistry-transport model - Application to air-quality modeling and simulation

    International Nuclear Information System (INIS)

    Mallet, Vivien

    2005-01-01

    The thesis deals with the evaluation of a chemistry-transport model, not primarily with classical comparisons to observations, but through the estimation of its a priori uncertainties due to input data, model formulation and numerical approximations. These three uncertainty sources are studied respectively on the basis of Monte Carlos simulations, multi-models simulations and numerical schemes inter-comparisons. A high uncertainty is found, in output ozone concentrations. In order to overtake the limitations due to the uncertainty, a solution is ensemble forecast. Through combinations of several models (up to forty-eight models) on the basis of past observations, the forecast can be significantly improved. The achievement of this work has also led to develop the innovative modelling-system Polyphemus. (author) [fr

  2. Coupling dynamics and chemistry in the air pollution modelling of street canyons: A review.

    Science.gov (United States)

    Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

    2016-07-01

    Air pollutants emitted from vehicles in street canyons may be reactive, undergoing mixing and chemical processing before escaping into the overlying atmosphere. The deterioration of air quality in street canyons occurs due to combined effects of proximate emission sources, dynamical processes (reduced dispersion) and chemical processes (evolution of reactive primary and formation of secondary pollutants). The coupling between dynamics and chemistry plays a major role in determining street canyon air quality, and numerical model approaches to represent this coupling are reviewed in this article. Dynamical processes can be represented by Computational Fluid Dynamics (CFD) techniques. The choice of CFD approach (mainly the Reynolds-Averaged Navier-Stokes (RANS) and Large-Eddy Simulation (LES) models) depends on the computational cost, the accuracy required and hence the application. Simplified parameterisations of the overall integrated effect of dynamics in street canyons provide capability to handle relatively complex chemistry in practical applications. Chemical processes are represented by a chemical mechanism, which describes mathematically the chemical removal and formation of primary and secondary species. Coupling between these aspects needs to accommodate transport, dispersion and chemical reactions for reactive pollutants, especially fast chemical reactions with time scales comparable to or shorter than those of typical turbulent eddies inside the street canyon. Different approaches to dynamical and chemical coupling have varying strengths, costs and levels of accuracy, which must be considered in their use for provision of reference information concerning urban canopy air pollution to stakeholders considering traffic and urban planning policies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  3. Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

    Science.gov (United States)

    Liechty, Derek S.; Lewis, Mark

    2010-01-01

    A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

  4. One-Dimensional Transport with Equilibrium Chemistry (OTEQ) - A Reactive Transport Model for Streams and Rivers

    Science.gov (United States)

    Runkel, Robert L.

    2010-01-01

    OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (waterborne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.

  5. The CRDL model of SSC-K code for the safety improvement of a pool-type liquid metal-cooled reactor

    International Nuclear Information System (INIS)

    Jung, H. Y.; Ha, K. S.; Jang, W. P.; Hu, S.; Lee, Y. B.

    2004-01-01

    With the increased thermal power of KALIMER-600, it becomes important to model accurately the reactivity feedback effects due to the thermal expansion of a fuel rod and internal structure during a transient. In KALIMER design, the fuel axial expansion, core radial expansion, and the control rod drive line/reactor vessel (CRDL/RV) thermal expansion are the important reactivity feedback mechanisms. It is required to develop a more detailed CRDL/RV model for the accurate analysis of the KALIMER-600 transient because the control rod drive line of 9.5 m is immersed in the hot pool. For this a new CRDL/RV model was developed to model the effect of expansion of CRDL utilizing the temperature distribution obtained with the hot-pool 2-D model of SSC-K code. It is estimated that the developed model describes more realistically the negative reactivity insertion effect due to the initial temperature change during the UTOP transient of KALIMER-150

  6. Air quality models and unusually large ozone increases: Identifying model failures, understanding environmental causes, and improving modeled chemistry

    Science.gov (United States)

    Couzo, Evan A.

    Several factors combine to make ozone (O3) pollution in Houston, Texas, unique when compared to other metropolitan areas. These include complex meteorology, intense clustering of industrial activity, and significant precursor emissions from the heavily urbanized eight-county area. Decades of air pollution research have borne out two different causes, or conceptual models, of O 3 formation. One conceptual model describes a gradual region-wide increase in O3 concentrations "typical" of many large U.S. cities. The other conceptual model links episodic emissions of volatile organic compounds to spatially limited plumes of high O3, which lead to large hourly increases that have exceeded 100 parts per billion (ppb) per hour. These large hourly increases are known to lead to violations of the federal O 3 standard and impact Houston's status as a non-attainment area. There is a need to further understand and characterize the causes of peak O 3 levels in Houston and simulate them correctly so that environmental regulators can find the most cost-effective pollution controls. This work provides a detailed understanding of unusually large O 3 increases in the natural and modeled environments. First, we probe regulatory model simulations and assess their ability to reproduce the observed phenomenon. As configured for the purpose of demonstrating future attainment of the O3 standard, the model fails to predict the spatially limited O3 plumes observed in Houston. Second, we combine ambient meteorological and pollutant measurement data to identify the most likely geographic origins and preconditions of the concentrated O3 plumes. We find evidence that the O3 plumes are the result of photochemical activity accelerated by industrial emissions. And, third, we implement changes to the modeled chemistry to add missing formation mechanisms of nitrous acid, which is an important radical precursor. Radicals control the chemical reactivity of atmospheric systems, and perturbations to

  7. The Effects of a Flipped Classroom Model of Instruction on Students' Performance and Attitudes Towards Chemistry

    Science.gov (United States)

    Olakanmi, Eunice Eyitayo

    2017-02-01

    This study establishes the effects of a flipped classroom model of instruction on academic performance and attitudes of 66 first-year secondary school students towards chemistry. A pre-test and post-test experimental design was employed to assign students randomly into either the experimental or control group. In order to assess the suitability of using flipped model of instruction, students were divided in two groups. For the first group called the experimental group, a "flipped classroom" was used in which the students were given video lessons and reading materials, before the class to be revised at home. On the other hand, the second group followed traditional methodology, and it was used as control. The rate of reaction knowledge test and the chemistry attitude scale were administered. In addition, the researcher documented classroom observations, experiences, thoughts and insights regarding the intervention in a journal on a daily basis in order to enrich the data. Students were interviewed at the end of the research in order to enrich the qualitative data also. Findings from this study reveal that the flipped instruction model facilitates a shift in students' conceptual understanding of the rate of chemical reaction significantly more than the control condition. Positive significant differences were found on all assessments with the flipped class students performing higher on average. Students in the flipped classroom model condition benefited by preparing for the lesson before the classes and had the opportunity to interact with peers and the teacher during the learning processes in the classroom. The findings support the notion that teachers should be trained or retrained on how to incorporate the flipped classroom model into their teaching and learning processes because it encourages students to be directly involved and active in the learning.

  8. Theoretical modeling of CHF for near-saturated pool boiling and flow boiling from short heaters using the interfacial lift-off criterion

    International Nuclear Information System (INIS)

    Mudawar, I.; Galloway, J.E.; Gersey, C.O.

    1995-01-01

    Pool boiling and flow boiling were examined for near-saturated bulk conditions in order to determine the critical heat flux (CHF) trigger mechanism for each. Photographic studies of the wall region revealed features common to both situations. At fluxes below CHF, the vapor coalesces into a wavy layer which permits wetting only in wetting fronts, the portions of the liquid-vapor interface which contact the wall as a result of the interfacial waviness. Close examination of the interfacial features revealed the waves are generated from the lower edge of the heater in pool boiling and the heater's upstream region in flow boiling. Wavelengths follow predictions based upon the Kelvin-Helmholtz instability criterion. Critical heat flux in both cases occurs when the pressure force exerted upon the interface due to interfacial curvature, which tends to preserve interfacial contact with the wall prior to CHF, is overcome by the momentum of vapor at the site of the first wetting front, causing the interface to lift away from the wall. It is shown this interfacial lift-off criterion facilitates accurate theoretical modeling of CHF in pool boiling and in flow boiling in both straight and curved channels

  9. Theoretical modeling of CHF for near-saturated pool boiling and flow boiling from short heaters using the interfacial lift-off criterion

    Energy Technology Data Exchange (ETDEWEB)

    Mudawar, I.; Galloway, J.E.; Gersey, C.O. [Purdue Univ., West Lafayette, IN (United States)] [and others

    1995-12-31

    Pool boiling and flow boiling were examined for near-saturated bulk conditions in order to determine the critical heat flux (CHF) trigger mechanism for each. Photographic studies of the wall region revealed features common to both situations. At fluxes below CHF, the vapor coalesces into a wavy layer which permits wetting only in wetting fronts, the portions of the liquid-vapor interface which contact the wall as a result of the interfacial waviness. Close examination of the interfacial features revealed the waves are generated from the lower edge of the heater in pool boiling and the heater`s upstream region in flow boiling. Wavelengths follow predictions based upon the Kelvin-Helmholtz instability criterion. Critical heat flux in both cases occurs when the pressure force exerted upon the interface due to interfacial curvature, which tends to preserve interfacial contact with the wall prior to CHF, is overcome by the momentum of vapor at the site of the first wetting front, causing the interface to lift away from the wall. It is shown this interfacial lift-off criterion facilitates accurate theoretical modeling of CHF in pool boiling and in flow boiling in both straight and curved channels.

  10. Nonlinear regression and ARIMA models for precipitation chemistry in East Central Florida from 1978 to 1997

    International Nuclear Information System (INIS)

    Nickerson, David M.; Madsen, Brooks C.

    2005-01-01

    Continuous monitoring of precipitation in East Central Florida has occurred since 1978 at a sampling site located on the University of Central Florida (UCF) campus. Monthly volume-weighted average (VWA) concentration for several major analytes that are present in precipitation samples was calculated from samples collected daily. Monthly VWA concentration and wet deposition of H + , NH 4 + , Ca 2+ , Mg 2+ , NO 3 - , Cl - and SO 4 2- were evaluated by a nonlinear regression (NLR) model that considered 10-year data (from 1978 to 1987) and 20-year data (from 1978 to 1997). Little change in the NLR parameter estimates was indicated among the 10-year and 20-year evaluations except for general decreases in the predicted trends from the 10-year to the 20-year fits. Box-Jenkins autoregressive integrated moving average (ARIMA) models with linear trend were considered as an alternative to the NLR models for these data. The NLR and ARIMA model forecasts for 1998 were compared to the actual 1998 data. For monthly VWA concentration values, the two models gave similar results. For the wet deposition values, the ARIMA models performed considerably better. - Autoregressive integrated moving average models of precipitation data are an improvement over nonlinear models for the prediction of precipitation chemistry composition

  11. Modelling the urban air quality in Hamburg with the new city-scale chemistry transport model CityChem

    Science.gov (United States)

    Karl, Matthias; Ramacher, Martin; Aulinger, Armin; Matthias, Volker; Quante, Markus

    2017-04-01

    Air quality modelling plays an important role by providing guidelines for efficient air pollution abatement measures. Currently, most urban dispersion models treat air pollutants as passive tracer substances or use highly simplified chemistry when simulating air pollutant concentrations on the city-scale. The newly developed urban chemistry-transport model CityChem has the capability of modelling the photochemical transformation of multiple pollutants along with atmospheric diffusion to produce pollutant concentration fields for the entire city on a horizontal resolution of 100 m or even finer and a vertical resolution of 24 layers up to 4000 m height. CityChem is based on the Eulerian urban dispersion model EPISODE of the Norwegian Institute for Air Research (NILU). CityChem treats the complex photochemistry in cities using detailed EMEP chemistry on an Eulerian 3-D grid, while using simple photo-stationary equilibrium on a much higher resolution grid (receptor grid), i.e. close to industrial point sources and traffic sources. The CityChem model takes into account that long-range transport contributes to urban pollutant concentrations. This is done by using 3-D boundary concentrations for the city domain derived from chemistry-transport simulations with the regional air quality model CMAQ. For the study of the air quality in Hamburg, CityChem was set-up with a main grid of 30×30 grid cells of 1×1 km2 each and a receptor grid of 300×300 grid cells of 100×100 m2. The CityChem model was driven with meteorological data generated by the prognostic meteorology component of the Australian chemistry-transport model TAPM. Bottom-up inventories of emissions from traffic, industry, households were based on data of the municipality of Hamburg. Shipping emissions for the port of Hamburg were taken from the Clean North Sea Shipping project. Episodes with elevated ozone (O3) were of specific interest for this study, as these are associated with exceedances of the World

  12. Deconstructing Constructivism: Modeling Causal Relationships Among Constructivist Learning Environment Factors and Student Outcomes in Introductory Chemistry

    Science.gov (United States)

    Komperda, Regis

    The purpose of this dissertation is to test a model of relationships among factors characterizing aspects of a student-centered constructivist learning environment and student outcomes of satisfaction and academic achievement in introductory undergraduate chemistry courses. Constructivism was chosen as the theoretical foundation for this research because of its widespread use in chemical education research and practice. In a constructivist learning environment the role of the teacher shifts from delivering content towards facilitating active student engagement in activities that encourage individual knowledge construction through discussion and application of content. Constructivist approaches to teaching introductory chemistry courses have been adopted by some instructors as a way to improve student outcomes, but little research has been done on the causal relationships among particular aspects of the learning environment and student outcomes. This makes it difficult for classroom teachers to know which aspects of a constructivist teaching approach are critical to adopt and which may be modified to better suit a particular learning environment while still improving student outcomes. To investigate a model of these relationships, a survey designed to measure student perceptions of three factors characterizing a constructivist learning environment in online courses was adapted for use in face-to-face chemistry courses. These three factors, teaching presence, social presence, and cognitive presence, were measured using a slightly modified version of the Community of Inquiry (CoI) instrument. The student outcomes investigated in this research were satisfaction and academic achievement, as measured by standardized American Chemical Society (ACS) exam scores and course grades. Structural equation modeling (SEM) was used to statistically model relationships among the three presence factors and student outcome variables for 391 students enrolled in six sections of a

  13. Implementation of the anaerobic digestion model (ADM1) in the PHREEQC chemistry engine.

    Science.gov (United States)

    Huber, Patrick; Neyret, Christophe; Fourest, Eric

    2017-09-01

    Anaerobic digestion is state-of-the-art technology to treat sludge and effluents from various industries. Modelling and optimisation of digestion operations can be advantageously performed using the anaerobic digestion model (ADM1) from the International Water Association. The ADM1, however, lacks a proper physico-chemical framework, which makes it difficult to consider wastewater of complex ionic composition and supersaturation phenomena. In this work, we present a direct implementation of the ADM1 within the PHREEQC chemistry engine. This makes it possible to handle ionic strength effects and ion-pairing. Thus, multiple mineral precipitation phenomena can be handled while resolving the ADM1. All these features can be accessed with very little programming effort, while retaining the full power and flexibility of PHREEQC. The distributed PHREEQC code can be easily interfaced with process simulation software for future plant-wide simulation of both wastewater and sludge treatment.

  14. AN APPLICATION OF THE LOGISTIC REGRESSION MODEL IN THE EXPERIMENTAL PHYSICAL CHEMISTRY

    Directory of Open Access Journals (Sweden)

    Elpidio Corral-López

    2015-06-01

    Full Text Available The calculation of intensive properties molar volumes of ethanol-water mixtures by experimental densities and tangent method in the Physical Chemistry Laboratory presents the problem of making manually the molar volume curve versus mole fraction and the trace of the tangent line trace. The advantage of using a statistical model the Logistic Regression on a Texas VOYAGE graphing calculator allowed trace the curve and the tangents in situ, and also evaluate the students work during the experimental session. The error percentage between the molar volumes calculated using literature data and those obtained with statistical method is minimal, which validates the model. It is advantageous use the calculator with this application as a teaching support tool, reducing the evaluation time of 3 weeks to 3 hours.

  15. Modeling of plasma chemistry in a corona streamer pulse series in air

    International Nuclear Information System (INIS)

    Nowakowska, H.; Stanco, J.; Dors, M.; Mizeraczyk, J.

    2002-01-01

    The aim of this study is to analyse the chemistry in air treated by a series of corona discharge streamers. Attention is focused on the conversion of ozone and nitrogen oxides. In the model it is assumed that the streamer head of relatively small geometrical dimensions propagates from the anode to the cathode, leaving the streamer channel behind. Any elemental gas volume in the streamer path is subjected first to the conditions of the streamer head, and next to those of the streamer channel. The kinetics of plasma-chemical processes occurring in the gas is modeled numerically for a single streamer and a series of streamers. The temporal evolution of 25 chemical compounds initially present or produced in air is calculated. (author)

  16. Evaluation of a regional chemistry transport model using a newly developed regional OMI NO2 retrieval

    Science.gov (United States)

    Kuhlmann, G.; Lam, Y. F.; Cheung, H. M.; Hartl, A.; Fung, J. C. H.; Chan, P. W.; Wenig, M. O.

    2014-12-01

    In this paper, we evaluate a high-resolution chemistry transport model (CTM) (3 km x 3 km spatial resolution) with the new Hong Kong (HK) NO2 retrieval developed for the Ozone Monitoring Instrument (OMI) on-board the Aura satellite. The three-dimensional atmospheric chemistry was modelled in the Pearl River Delta (PRD) region in southern China by the Models-3 Community Multiscale Air Quality (CMAQ) modelling system from October 2006 to January 2007. In the HK NO2 retrieval, tropospheric air mass factors (AMF) were recalculated using high-resolution ancillary parameters of surface reflectance, NO2 profile shapes and aerosol profiles of which the latter two were taken from the CMAQ simulation. We also tested four different aerosol parametrizations. Ground level measurements by the PRD Regional Air Quality Monitoring (RAQM) network were used as additional independent measurements. The HK NO2 retrieval increases the NO2 vertical column densities (VCD) by (+31 ± 38) %, when compared to NASA's standard product (SP2), and reduces the mean bias (MB) between satellite and ground measurements by 26 percentage points from -41 to -15 %. The correlation coefficient r is low for both satellite datasets (r = 0.35) due to the high spatial variability of NO2 concentrations. The correlation between CMAQ and the RAQM network is low (r ≈ 0.3) and the model underestimates the NO2 concentrations in the north-western model domain (Foshan and Guangzhou). We compared the CMAQ NO2 time series of the two main plumes with our regional OMI NO2 product. The model overestimates the NO2 VCDs by about 15 % in Hong Kong and Shenzhen, while the correlation coefficient is satisfactory (r = 0.56). In Foshan and Guangzhou, the correlation is low (r = 0.37) and the model underestimates the VCDs strongly (MB = -40 %). In addition, we estimated that the OMI VCDs are also underestimated by about 10 to 20 % in Foshan and Guangzhou because of the influence of the model parameters on the AMF. In this study

  17. Solar swimming pool

    Energy Technology Data Exchange (ETDEWEB)

    1985-01-01

    This report examines the feasibility of using solar collectors to heat the water in a previously unheated outdoor swimming pool. The solar system is used in conjunction with a pool blanket, to conserve heat when the pool is not in use. Energy losses through evaporation can be reduced by as much as 70% by a pool blanket. A total of 130 m{sup 2} of highly durable black synthetic collectors were installed on a support structure at a 30{degree} angle from the horizontal, oriented to the south. Circulation of pool water though the collectors, which is controlled by a differential thermostat, was done with the existing pool pump. Before installation the pool temperature averaged 16{degree}C; after installation it ranged from 20{degree} to 26{degree}C. It was hard to distinguish how much pool heating was due to the solar system and how much heat was retained by the pool blanket. However, the pool season was extended by five weeks and attendance tripled. 2 figs.

  18. Modeling of heat and mass transfer in 2D and 3D molten pools. Progress and future trends

    International Nuclear Information System (INIS)

    Tchoudanov, V.V.

    2001-01-01

    Under increasing of complexity of heat and mass transfer problems in molten pools (the three-dimensional complex geometries of molten pool, turbulence, variable properties of materials, phase changes under local non-equilibrium etc.) for us a need has arisen in more perfect algorithms and methods of solution. To solve computational fluid dynamics problems in domain of arbitrary shapes including the variable properties of materials the new effective finite-volume numerical algorithm is developed, which based on a using the orthogonal and Cartesian local refinement matching and/or non-matching grids constructed automatically for a multi-block decomposition of a complex computational domain. The developed algorithm is applied to the heat and fluid flow equations (i.e. Navier-Stokes equations with energy equation) in the primitive variables formulation. Validation of the developed approach is carried out on the set of test problems, namely forced convection (flow about complex objects), natural convection and fluid flows with melting. Good agreement is obtained between numerical predictions and experimental data via the new multi-block approach. New approach is implemented in CONV2D and 3D codes. (author)

  19. Characterization and modeling of major constituent equilibrium chemistry of a blended cement mortar

    International Nuclear Information System (INIS)

    Arnold, J.; Kosson, D. S.; Brown, K. G.; Garrabrants, A. C.; Meeussen, J. C. L.; Van Der Sloot, H. A.

    2013-01-01

    Cementitious materials containing ground granulated iron blast furnace slag and coal combustion fly ash as admixtures are being used extensively for nuclear waste containment applications. Whereas the solid phases of ordinary Portland cement (OPC) have been studied in great detail, the chemistry of cement, fly ash and slag blends has received relatively less study. Given that OPC is generally more reactive than slag and fly ash, the mineralogy of OPC provides a logical starting point for describing the major constituent chemistry of blended cement mortars. To this end, a blended cement mortar containing Portland cement, granulated blast furnace slag, fly ash and quartz sand was modeled using a set of solid phases known to form in hydrated OPC with the geochemical speciation solver LeachXS/ORCHESTRA. Comparison of modeling results to the experimentally determined pH-dependent batch leaching concentrations (USEPA Method 1313) indicates that major constituent concentrations are described reasonably well with the Portland cement mineral set; however, modeled and measured aluminum concentrations differ greatly. Scanning electron microscopic analysis of the mortar reveals the presence of Al-rich phyllosilicate minerals heretofore unreported in similar cementitious blends: kaolinite and potassic phyllosilicates similar in composition to illite and muscovite. Whereas the potassic phyllosilicates are present in the quartz sand aggregate, the formation of kaolinite appears to be authigenic. The inclusion of kaolinite in speciation modeling provides a substantially improved description of the release of Al and therefore, suggests that the behavior of phyllosilicate phases may be important for predicting long-term physico-chemical behavior of such systems. (authors)

  20. Multidecadal Changes in the UTLS Ozone from the MERRA-2 Reanalysis and the GMI Chemistry Model

    Science.gov (United States)

    Wargan, Krzysztof; Orbe, Clara; Pawson, Steven; Ziemke, Jerald R.; Oman, Luke; Olsen, Mark; Coy, Lawrence; Knowland, Emma

    2018-01-01

    Long-term changes of ozone in the UTLS (Upper Troposphere / Lower Stratosphere) reflect the response to decreases in the stratospheric concentrations of ozone-depleting substances as well as changes in the stratospheric circulation induced by climate change. To date, studies of UTLS ozone changes and variability have relied mainly on satellite and in-situ observations as well as chemistry-climate model simulations. By comparison, the potential of reanalysis ozone data remains relatively untapped. This is despite evidence from recent studies, including detailed analyses conducted under SPARC (Scalable Processor Architecture) Reanalysis Intercomparison Project (S-RIP), that demonstrate that stratospheric ozone fields from modern atmospheric reanalyses exhibit good agreement with independent data while delineating issues related to inhomogeneities in the assimilated observations. In this presentation, we will explore the possibility of inferring long-term geographically and vertically resolved behavior of the lower stratospheric (LS) ozone from NASA's MERRA-2 (Modern-Era Retrospective Analysis for Research and Applications -2) reanalysis after accounting for the few known discontinuities and gaps in its assimilated input data. This work builds upon previous studies that have documented excellent agreement between MERRA-2 ozone and ozonesonde observations in the LS. Of particular importance is a relatively good vertical resolution of MERRA-2 allowing precise separation of tropospheric and stratospheric ozone contents. We also compare the MERRA-2 LS ozone results with the recently completed 37-year simulation produced using Goddard Earth Observing System in "replay"� mode coupled with the GMI (Global Modeling Initiative) chemistry mechanism. Replay mode dynamically constrains the model with the MERRA-2 reanalysis winds, temperature, and pressure. We will emphasize the areas of agreement of the reanalysis and replay and interpret differences between them in the context

  1. Self-formed waterfall plunge pools in homogeneous rock

    Science.gov (United States)

    Scheingross, Joel S.; Lo, Daniel Y.; Lamb, Michael P.

    2017-01-01

    Waterfalls are ubiquitous, and their upstream propagation can set the pace of landscape evolution, yet no experimental studies have examined waterfall plunge pool erosion in homogeneous rock. We performed laboratory experiments, using synthetic foam as a bedrock simulant, to produce self-formed waterfall plunge pools via particle impact abrasion. Plunge pool vertical incision exceeded lateral erosion by approximately tenfold until pools deepened to the point that the supplied sediment could not be evacuated and deposition armored the pool bedrock floor. Lateral erosion of plunge pool sidewalls continued after sediment deposition, but primarily at the downstream pool wall, which might lead to undermining of the plunge pool lip, sediment evacuation, and continued vertical pool floor incision in natural streams. Undercutting of the upstream pool wall was absent, and our results suggest that vertical drilling of successive plunge pools is a more efficient waterfall retreat mechanism than the classic model of headwall undercutting and collapse in homogeneous rock.

  2. SITE 94. Modelling of groundwater chemistry at Aespoe Hard Rock Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Emren, A.T. [Chalmers Univ. of Technology, Goeteborg (Sweden). Dept. of Nuclear Chemistry

    1999-02-01

    In this report a model is described, which has been able to give agreement between observed and modelled values for more than ten element concentrations (including pH and pE values). The model makes use of a number of steady state waters which are mixed naturally after which the mixtures react with minerals in the fractures. The end member waters are supposed to have been present in the fracture system during a time interval which is long enough for the rock groundwater system to have reached a steady state. Some elements, e.g. chlorine, is modelled as conservative (inert with respect to the rock). Most element concentrations cannot be explained from mixing alone. Rather reactions with the fracture walls have to be taken into account. The situation is complicated by the fact that a system comprised of groundwater and a number of fracture minerals may violate Gibb`s phase rule. In such a system, no global equilibrium state exists, and thus the water can never reach equilibrium with respect to all the fracture minerals. The end member waters eventually formed can be expected to be in a steady state condition rather than equilibrium with respect to the fracture minerals. It should be noted that such a steady state is not an equilibrium state. Rather, the water chemistry has to fluctuate as a result of spatial variability in the local mineral set. In most cases when an end member water is sampled, a large number of local waters are mixed causing the fluctuations to cancel out. The CRACKER is a program which has been developed to handle this complicated chemical situation. It couples chemistry and transport, using elaborate chemical modelling in combination with a simplified transport model. The program simulates chemical reactions of groundwater flowing through a plane fracture. The simulation results show that although the end member waters are far from equilibrium with respect to most of the minerals, they are in a steady state with respect to the rock. The chemistry

  3. SITE 94. Modelling of groundwater chemistry at Aespoe Hard Rock Laboratory

    International Nuclear Information System (INIS)

    Emren, A.T.

    1999-02-01

    In this report a model is described, which has been able to give agreement between observed and modelled values for more than ten element concentrations (including pH and pE values). The model makes use of a number of steady state waters which are mixed naturally after which the mixtures react with minerals in the fractures. The end member waters are supposed to have been present in the fracture system during a time interval which is long enough for the rock groundwater system to have reached a steady state. Some elements, e.g. chlorine, is modelled as conservative (inert with respect to the rock). Most element concentrations cannot be explained from mixing alone. Rather reactions with the fracture walls have to be taken into account. The situation is complicated by the fact that a system comprised of groundwater and a number of fracture minerals may violate Gibb's phase rule. In such a system, no global equilibrium state exists, and thus the water can never reach equilibrium with respect to all the fracture minerals. The end member waters eventually formed can be expected to be in a steady state condition rather than equilibrium with respect to the fracture minerals. It should be noted that such a steady state is not an equilibrium state. Rather, the water chemistry has to fluctuate as a result of spatial variability in the local mineral set. In most cases when an end member water is sampled, a large number of local waters are mixed causing the fluctuations to cancel out. The CRACKER is a program which has been developed to handle this complicated chemical situation. It couples chemistry and transport, using elaborate chemical modelling in combination with a simplified transport model. The program simulates chemical reactions of groundwater flowing through a plane fracture. The simulation results show that although the end member waters are far from equilibrium with respect to most of the minerals, they are in a steady state with respect to the rock. The chemistry

  4. Quantitative laser diagnostic and modeling study of C2 and CH chemistry in combustion.

    Science.gov (United States)

    Köhler, Markus; Brockhinke, Andreas; Braun-Unkhoff, Marina; Kohse-Höinghaus, Katharina

    2010-04-15

    Quantitative concentration measurements of CH and C(2) have been performed in laminar, premixed, flat flames of propene and cyclopentene with varying stoichiometry. A combination of cavity ring-down (CRD) spectroscopy and laser-induced fluorescence (LIF) was used to enable sensitive detection of these species with high spatial resolution. Previously, CH and C(2) chemistry had been studied, predominantly in methane flames, to understand potential correlations of their formation and consumption. For flames of larger hydrocarbon fuels, however, quantitative information on these small intermediates is scarce, especially under fuel-rich conditions. Also, the combustion chemistry of C(2) in particular has not been studied in detail, and although it has often been observed, its role in potential build-up reactions of higher hydrocarbon species is not well understood. The quantitative measurements performed here are the first to detect both species with good spatial resolution and high sensitivity in the same experiment in flames of C(3) and C(5) fuels. The experimental profiles were compared with results of combustion modeling to reveal details of the formation and consumption of these important combustion molecules, and the investigation was devoted to assist the further understanding of the role of C(2) and of its potential chemical interdependences with CH and other small radicals.

  5. Removal of volatile iodine from gas bubbles rising in water pools: review and assessment of pool scrubbing codes

    Energy Technology Data Exchange (ETDEWEB)

    Polo, J; Herranz, L E; Peyres, V; Escudero, M [CIEMAT, Nuclear Technology Institute, Madrid (Spain)

    1996-12-01

    During a hypothetical nuclear reactor accident with core damage the fission products released from the degrading fuel bundles often pass through aqueous beds before entering the containment, mitigating in part the source term. Several computer codes have been developed for predicting the fission product and aerosols removal in pool scrubbing scenarios. In addition to particle removal, these codes simulate the retention of some volatile iodine compounds. In this work a review of volatile iodine removal models included in SPARC and BUSCA codes is presented. Besides, the results and discussions of a validation of both codes against the available experimental data are summarized. SPARC and BUSCA codes model the diffusion of iodine toward the bubble interface by using the film penetration theory, which assumes a double layer gas-liquid at the interface. However, there are some differences between the two models, mainly related to the boundary conditions in the aqueous volume for the diffusion of molecular iodine. In SPARC, a set of fast reactions in the liquid phase control both the molecular iodine concentration in the pool and the partition coefficient of iodine at the interface. Thus, the aqueous chemistry plays an important role in the boundary conditions for the diffusion process. On the contrary, the BUSCA model has no chemical considerations at all, and assumes a null iodine concentration in the water bulk. Several sensitivity studies have been made in order to weight the effect of these differences. The variables examined in these studies were the pool temperature and the incoming iodine concentration in the pool. Additionally, sensitivity studies focused on the steam mass fraction of the injected gas were performed to study the effect of the different approach of both models for the condensation process. The results showed a different sensitivity of SPARC and BUSCA to the incoming concentration. (author) 5 tabs., 26 refs.

  6. Removal of volatile iodine from gas bubbles rising in water pools: review and assessment of pool scrubbing codes

    International Nuclear Information System (INIS)

    Polo, J.; Herranz, L.E.; Peyres, V.; Escudero, M.

    1996-01-01

    During a hypothetical nuclear reactor accident with core damage the fission products released from the degrading fuel bundles often pass through aqueous beds before entering the containment, mitigating in part the source term. Several computer codes have been developed for predicting the fission product and aerosols removal in pool scrubbing scenarios. In addition to particle removal, these codes simulate the retention of some volatile iodine compounds. Nonetheless, experimental data on the matter are rather scarce and further validation remains to be done. In this work a review of volatile iodine removal models included in SPARC and BUSCA codes is presented. Besides, the results and discussions of a validation of both codes against the available experimental data are summarized. SPARC and BUSCA codes model the diffusion of iodine toward the bubble interface by using the film penetration theory, which assumes a double layer gas-liquid at the interface. However, there are some differences between the two models, mainly related to the boundary conditions in the aqueous volume for the diffusion of molecular iodine. In SPARC, a set of fast reactions in the liquid phase control both the molecular iodine concentration in the pool and the partition coefficient of iodine at the interface. Thus, the aqueous chemistry plays an important role in the boundary conditions for the diffusion process. On the contrary, the BUSCA model has no chemical considerations at all, and assumes a null iodine concentration in the water bulk. Several sensitivity studies have been made in order to weight the effect of these differences. The variables examined in these studies were the pool temperature and the incoming iodine concentration in the pool. Additionally, sensitivity studies focused on the steam mass fraction of the injected gas were performed to study the effect of the different approach of both models for the condensation process. The results showed a different sensitivity of SPARC

  7. Curriculum vitae of the LOTOS–EUROS (v2.0 chemistry transport model

    Directory of Open Access Journals (Sweden)

    A. M. M. Manders

    2017-11-01

    Full Text Available The development and application of chemistry transport models has a long tradition. Within the Netherlands the LOTOS–EUROS model has been developed by a consortium of institutes, after combining its independently developed predecessors in 2005. Recently, version 2.0 of the model was released as an open-source version. This paper presents the curriculum vitae of the model system, describing the model's history, model philosophy, basic features and a validation with EMEP stations for the new benchmark year 2012, and presents cases with the model's most recent and key developments. By setting the model developments in context and providing an outlook for directions for further development, the paper goes beyond the common model description.With an origin in ozone and sulfur modelling for the models LOTOS and EUROS, the application areas were gradually extended with persistent organic pollutants, reactive nitrogen, and primary and secondary particulate matter. After the combination of the models to LOTOS–EUROS in 2005, the model was further developed to include new source parametrizations (e.g. road resuspension, desert dust, wildfires, applied for operational smog forecasts in the Netherlands and Europe, and has been used for emission scenarios, source apportionment, and long-term hindcast and climate change scenarios. LOTOS–EUROS has been a front-runner in data assimilation of ground-based and satellite observations and has participated in many model intercomparison studies. The model is no longer confined to applications over Europe but is also applied to other regions of the world, e.g. China. The increasing interaction with emission experts has also contributed to the improvement of the model's performance. The philosophy for model development has always been to use knowledge that is state of the art and proven, to keep a good balance in the level of detail of process description and accuracy of input and output, and to keep a good record

  8. Effects of water chemistry and fluid dynamics on wall thinning behavior. Part 1. Development of FAC model focused on water chemistry and composition of material

    International Nuclear Information System (INIS)

    Fujiwara, Kazutoshi; Domae, Masafumi; Ohta, Joji; Yoneda, Kimitoshi; Inada, Fumio

    2009-01-01

    Flow Accelerated Corrosion (FAC), which is one of the important subjects at fossil and nuclear power plans, is caused by the accelerated dissolution of protective oxide film due to the turbulent flow. The influence factors on FAC such as water chemistry, material, and fluid dynamics are closely related to the oxide property so that the risk of FAC can be reduced by the suitable control of water chemistry. There are some FAC models and evaluation codes of FAC rate. Some of them are used in wall thinning management of nuclear power plant in some country. Nevertheless, these FAC codes include many empirical parameters so that some uncertainty to evaluate the synergistic effectiveness of factors are the controversial point for the application of FAC code to wall thinning management in Japanese nuclear power plant. In this study, a FAC model that can evaluate the effect of temperature, NH3 concentration, chromium content, and dissolved oxygen concentration on FAC rate was developed by considering the diffusion of dissolved species. The critical dissolved oxygen concentration, which can inhibit FAC, was also calculated by this model. (author)

  9. Development of models to follow vapour-aerosol reactions and iodine chemistry, technical progress report, 1 January - 31 August 1991

    International Nuclear Information System (INIS)

    Deane, A.M.; Henshaw, J.; Sims, H.E.; Ellicott, P.; Morton, D.A.V.; Newland, M.S.; Roberts, G.J.; Smith, P.N.

    1991-12-01

    Iodine chemistry and vapour-aerosol interactions have been identified as key uncertainties in modelling severe accidents in nuclear plant. The objectives of this work programme are to develop a better understanding of such behaviour and to incorporate the findings into a model. This report describes work conducted during the first eight months of the contract. (author)

  10. A regression model using sediment chemistry for the evaluation of marine environmental impacts associated with salmon aquaculture cage wastes

    International Nuclear Information System (INIS)

    Chou, C.L.; Haya, K.; Paon, L.A.; Moffatt, J.D.

    2004-01-01

    This study was undertaken to develop an approach for modelling changes of sediment chemistry related to the accumulation of aquaculture waste. Metal composition of sediment Al, Cu, Fe, Li, Mn, and Zn; organic carbon and 2 =0.945 compared to R 2 =0.653 for the regression model using unadjusted EMP for assessing the environmental conditions

  11. Building an Understanding of How Model-Based Inquiry Is Implemented in the High School Chemistry Classroom

    Science.gov (United States)

    Dass, Katarina; Head, Michelle L.; Rushton, Gregory T.

    2015-01-01

    Modeling as a scientific practice in K-12 classrooms has received a wealth of attention in the U.S. and abroad due to the advent of revised national science education standards. The study described herein investigated how a group of high school chemistry teachers developed their understanding of the nature and function of models in the precollege…

  12. Associating Animations with Concrete Models to Enhance Students' Comprehension of Different Visual Representations in Organic Chemistry

    Science.gov (United States)

    Al-Balushi, Sulaiman M.; Al-Hajri, Sheikha H.

    2014-01-01

    The purpose of the current study is to explore the impact of associating animations with concrete models on eleventh-grade students' comprehension of different visual representations in organic chemistry. The study used a post-test control group quasi-experimental design. The experimental group (N = 28) used concrete models, submicroscopic…

  13. Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry.

    Science.gov (United States)

    Pham-The, Hai; Nam, Nguyen-Hai; Nga, Doan-Viet; Hai, Dang Thanh; Dieguez-Santana, Karel; Marrero-Poncee, Yovani; Castillo-Garit, Juan A; Casanola-Martin, Gerardo M; Le-Thi-Thu, Huong

    2018-02-09

    Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chemistry and computational toxicology for many years. Today, as the amount of chemicals is increasing dramatically, QSAR methods have become pivotal for the purpose of handling the data, identifying a decision, and gathering useful information from data processing. The advances in this field have paved a way for numerous alternative approaches that require deep mathematics in order to enhance the learning capability of QSAR models. One of these directions is the use of Multiple Classifier Systems (MCSs) that potentially provide a means to exploit the advantages of manifold learning through decomposition frameworks, while improving generalization and predictive performance. In this paper, we presented MCS as a next generation of QSAR modeling techniques and discuss the chance to mining the vast number of models already published in the literature. We systematically revisited the theoretical frameworks of MCS as well as current advances in MCS application for QSAR practice. Furthermore, we illustrated our idea by describing ensemble approaches on modeling histone deacetylase (HDACs) inhibitors. We expect that our analysis would contribute to a better understanding about MCS application and its future perspectives for improving the decision making of QSAR models. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  14. Plutonium chemistry: a synthesis of experimental data and a quantitative model for plutonium oxide solubility

    International Nuclear Information System (INIS)

    Haschke, J.M.; Oversby, V.M.

    2002-01-01

    The chemistry of plutonium is important for assessing potential behavior of radioactive waste under conditions of geologic disposal. This paper reviews experimental data on dissolution of plutonium oxide solids, describes a hybrid kinetic-equilibrium model for predicting steady-state Pu concentrations, and compares laboratory results with predicted Pu concentrations and oxidation-state distributions. The model is based on oxidation of PuO 2 by water to produce PuO 2+x , an oxide that can release Pu(V) to solution. Kinetic relationships between formation of PuO 2+x , dissolution of Pu(V), disproportionation of Pu(V) to Pu(IV) and Pu(VI), and reduction of Pu(VI) are given and used in model calculations. Data from tests of pyrochemical salt wastes in brines are discussed and interpreted using the conceptual model. Essential data for quantitative modeling at conditions relevant to nuclear waste repositories are identified and laboratory experiments to determine rate constants for use in the model are discussed

  15. The Good, the Bad, and the Volatile - Can We Have Both Healthy Pools and Healthy People?

    Science.gov (United States)

    Given the popularity of swimming for recreation and sport, it is remarkable that we are only in the early stages of understanding swimming pool chemistry, human exposure(s), and potential health risks. This is partly due to the complexity of swimming pool water chemistry, which i...

  16. Swimming-pool piles

    International Nuclear Information System (INIS)

    Trioulaire, M.

    1959-01-01

    In France two swimming-pool piles, Melusine and Triton, have just been set in operation. The swimming-pool pile is the ideal research tool for neutron fluxes of the order of 10 13 . This type of pile can be of immediate interest to many research centres, but its cost must be reduced and a break with tradition should be observed in its design. It would be an advantage: - to bury the swimming-pool; - to reject the experimental channel; - to concentrate the cooling circuit in the swimming-pool; - to carry out all manipulations in the water; - to double the core. (author) [fr

  17. Molecular-level chemistry of model single-crystal oxide surfaces with model halogenated compounds

    Science.gov (United States)

    Adib, Kaveh

    Synchrotron-based X-ray photoelectron spectroscopy (XPS), temperature-programmed desorption (TPD) and low energy electron diffraction (LEED) have been used to investigate, at a molecular level, the chemistry of different terminations of single crystal iron-oxide surfaces with probe molecules (CCl4 and D2O). Comparisons of the reactivity of these surfaces towards CCl4, indicate that the presence of an uncapped surface Fe cation (strong Lewis acid site) and an adjacent oxygen site capped by that cation can effect the C-Cl bond cleavage in CCl4, resulting in dissociatively adsorbed Cl-adatoms and carbon-containing fragments. If in addition to these sites, an uncapped surface oxygen (Lewis base) site is also available, the carbon-containing moiety can then move that site, coordinate itself with that uncapped oxygen, and stabilize itself. At a later step, the carbon-containing fragment may form a strong covalent bond with the uncapped oxygen and may even abstract that surface oxygen. On the other hand, if an uncapped oxygen is not available to stabilize the carbon-containing fragment, the surface coordination will not occur and upon the subsequent thermal annealing of the surface the Cl-adatoms and the carbon-containing fragments will recombine and desorb as CCl4. Finally, the presence of surface deuteroxyls blocking the strong Lewis acid and base sites of the reactive surface, passivates this surface. Such a deuteroxylated surface will be unreactive towards CCl 4. Such a molecular level understanding of the surface chemistry of metal-oxides will have applications in the areas of selective catalysis, including environmental catalysis, and chemical sensor technology.

  18. Description and Evaluation of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry Model (NMMB-MONARCH) Version 1.0: Gas-Phase Chemistry at Global Scale

    Science.gov (United States)

    Badia, Alba; Jorba, Oriol; Voulgarakis, Apostolos; Dabdub, Donald; Garcia-Pando, Carlos Perez; Hilboll, Andreas; Goncalves, Maria; Janjic, Zavisa

    2017-01-01

    This paper presents a comprehensive description and benchmark evaluation of the tropospheric gas-phase chemistry component of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (NMMBMONARCH), formerly known as NMMB/BSC-CTM, that can be run on both regional and global domains. Here, we provide an extensive evaluation of a global annual cycle simulation using a variety of background surface stations (EMEP, WDCGG and CASTNET), ozonesondes (WOUDC, CMD and SHADOZ), aircraft data (MOZAIC and several campaigns), and satellite observations (SCIAMACHY and MOPITT).We also include an extensive discussion of our results in comparison to other state-of-the-art models. We note that in this study, we omitted aerosol processes and some natural emissions (lightning and volcano emissions). The model shows a realistic oxidative capacity across the globe. The seasonal cycle for CO is fairly well represented at different locations (correlations around 0.3-0.7 in surface concentrations), although concentrations are underestimated in spring and winter in the Northern Hemisphere, and are overestimated throughout the year at 800 and 500 hPa in the Southern Hemisphere. Nitrogen species are well represented in almost all locations, particularly NO2 in Europe (root mean square error - RMSE - below 5 ppb). The modeled vertical distributions of NOx and HNO3 are in excellent agreement with the observed values and the spatial and seasonal trends of tropospheric NO2 columns correspond well to observations from SCIAMACHY, capturing the highly polluted areas and the biomass burning cycle throughout the year. Over Asia, the model underestimates NOx from March to August, probably due to an underestimation of NOx emissions in the region. Overall, the comparison of the modeled CO and NO2 with MOPITT and SCIAMACHY observations emphasizes the need for more accurate emission rates from anthropogenic and biomass burning sources (i.e., specification of temporal variability).

  19. Simulations of physics and chemistry of polar stratospheric clouds with a general circulation model

    Energy Technology Data Exchange (ETDEWEB)

    Buchholz, J.

    2005-04-20

    A polar stratospheric cloud submodel has been developed and incorporated in a general circulation model including atmospheric chemistry (ECHAM5/MESSy). The formation and sedimentation of polar stratospheric cloud (PSC) particles can thus be simulated as well as heterogeneous chemical reactions that take place on the PSC particles. For solid PSC particle sedimentation, the need for a tailor-made algorithm has been elucidated. A sedimentation scheme based on first order approximations of vertical mixing ratio profiles has been developed. It produces relatively little numerical diffusion and can deal well with divergent or convergent sedimentation velocity fields. For the determination of solid PSC particle sizes, an efficient algorithm has been adapted. It assumes a monodisperse radii distribution and thermodynamic equilibrium between the gas phase and the solid particle phase. This scheme, though relatively simple, is shown to produce particle number densities and radii within the observed range. The combined effects of the representations of sedimentation and solid PSC particles on vertical H{sub 2}O and HNO{sub 3} redistribution are investigated in a series of tests. The formation of solid PSC particles, especially of those consisting of nitric acid trihydrate, has been discussed extensively in recent years. Three particle formation schemes in accordance with the most widely used approaches have been identified and implemented. For the evaluation of PSC occurrence a new data set with unprecedented spatial and temporal coverage was available. A quantitative method for the comparison of simulation results and observations is developed and applied. It reveals that the relative PSC sighting frequency can be reproduced well with the PSC submodel whereas the detailed modelling of PSC events is beyond the scope of coarse global scale models. In addition to the development and evaluation of new PSC submodel components, parts of existing simulation programs have been

  20. Stress corrosion cracking studies on ferritic low alloy pressure vessel steel - water chemistry and modelling aspects

    International Nuclear Information System (INIS)

    Tipping, P.; Ineichen, U.; Cripps, R.

    1994-01-01

    The susceptibility of low alloy ferritic pressure vessel steels (A533-B type) to stress corrosion cracking (SCC) degradation has been examined using various BWR type coolant chemistries. Fatigue pre-cracked wedge-loaded double cantilever beams and also constantly loaded 25 mm thick compact tension specimens have shown classical SCC attack. The influence of parameters such as dissolved oxygen content, water impurity level and conductivity, material chemical composition (sulphur content) and stress intensity level are discussed. The relevance of SCC as a life-limiting degradation mechanism for low alloy ferritic nuclear power plant PV steel is examined. Some parameters, thought to be relevant for modelling SCC processes in low alloy steels in simulated BWR-type coolant, are discussed. 8 refs., 1 fig., 4 tabs

  1. Modelling of plume chemistry of high flying aircraft with H2 combustion engines

    International Nuclear Information System (INIS)

    Weibring, G.; Zellner, R.

    1993-01-01

    Emissions from hydrogen fueled aircraft engines include large concentrations of radicals such as NO, OH, O and H. We describe the result of modelling studies in which the evolution of the radical chemistry in an expanding and cooling plume for three different mixing velocities is evaluated. The simulations were made for hydrogen combustion engines at an altitude of 26 km. For the fastest mixing conditions, the radical concentrations decrease only because of dilution with the ambient air, since the time for chemical reaction is too short. With lower mixing velocities, however, larger chemical conversions were determined. For the slowest mixing conditions the unburned hydrogen is converted into water. As a consequence the radicals O and OH increase considerably around 1400 K. The only exception being NO, for which no chemical change during the expansion is found. The concentrations of the reservoir molecules like H 2 O 2 , N 2 O 5 or HNO 3 have been calculated to remain relatively small. (orig.)

  2. Partial Overhaul and Initial Parallel Optimization of KINETICS, a Coupled Dynamics and Chemistry Atmosphere Model

    Science.gov (United States)

    Nguyen, Howard; Willacy, Karen; Allen, Mark

    2012-01-01

    KINETICS is a coupled dynamics and chemistry atmosphere model that is data intensive and computationally demanding. The potential performance gain from using a supercomputer motivates the adaptation from a serial version to a parallelized one. Although the initial parallelization had been done, bottlenecks caused by an abundance of communication calls between processors led to an unfavorable drop in performance. Before starting on the parallel optimization process, a partial overhaul was required because a large emphasis was placed on streamlining the code for user convenience and revising the program to accommodate the new supercomputers at Caltech and JPL. After the first round of optimizations, the partial runtime was reduced by a factor of 23; however, performance gains are dependent on the size of the data, the number of processors requested, and the computer used.

  3. The role of particle jamming on the formation and stability of step-pool morphology: insight from a reduced-complexity model

    Science.gov (United States)

    Saletti, M.; Molnar, P.; Hassan, M. A.

    2017-12-01

    Granular processes have been recognized as key drivers in earth surface dynamics, especially in steep landscapes because of the large size of sediment found in channels. In this work we focus on step-pool morphologies, studying the effect of particle jamming on step formation. Starting from the jammed-state hypothesis, we assume that grains generate steps because of particle jamming and those steps are inherently more stable because of additional force chains in the transversal direction. We test this hypothesis with a particle-based reduced-complexity model, CAST2, where sediment is organized in patches and entrainment, transport and deposition of grains depend on flow stage and local topography through simplified phenomenological rules. The model operates with 2 grain sizes: fine grains, that can be mobilized both my large and moderate flows, and coarse grains, mobile only during large floods. First, we identify the minimum set of processes necessary to generate and maintain steps in a numerical channel: (a) occurrence of floods, (b) particle jamming, (c) low sediment supply, and (d) presence of sediment with different entrainment probabilities. Numerical results are compared with field observations collected in different step-pool channels in terms of step density, a variable that captures the proportion of the channel occupied by steps. Not only the longitudinal profiles of numerical channels display step sequences similar to those observed in real step-pool streams, but also the values of step density are very similar when all the processes mentioned before are considered. Moreover, with CAST2 it is possible to run long simulations with repeated flood events, to test the effect of flood frequency on step formation. Numerical results indicate that larger step densities belong to system more frequently perturbed by floods, compared to system having a lower flood frequency. Our results highlight the important interactions between external hydrological forcing and

  4. Improving Students' Understanding of Molecular Structure through Broad-Based Use of Computer Models in the Undergraduate Organic Chemistry Lecture

    Science.gov (United States)

    Springer, Michael T.

    2014-01-01

    Several articles suggest how to incorporate computer models into the organic chemistry laboratory, but relatively few papers discuss how to incorporate these models broadly into the organic chemistry lecture. Previous research has suggested that "manipulating" physical or computer models enhances student understanding; this study…

  5. Interactive chemistry in the Laboratoire de Météorologie Dynamique general circulation model: model description and impact analysis of biogenic hydrocarbons on tropospheric chemistry

    Directory of Open Access Journals (Sweden)

    G. A. Folberth

    2006-01-01

    Full Text Available We present a description and evaluation of LMDz-INCA, a global three-dimensional chemistry-climate model, pertaining to its recently developed NMHC version. In this substantially extended version of the model a comprehensive representation of the photochemistry of non-methane hydrocarbons (NMHC and volatile organic compounds (VOC from biogenic, anthropogenic, and biomass-burning sources has been included. The tropospheric annual mean methane (9.2 years and methylchloroform (5.5 years chemical lifetimes are well within the range of previous modelling studies and are in excellent agreement with estimates established by means of global observations. The model provides a reasonable simulation of the horizontal and vertical distribution and seasonal cycle of CO and key non-methane VOC, such as acetone, methanol, and formaldehyde as compared to observational data from several ground stations and aircraft campaigns. LMDz-INCA in the NMHC version reproduces tropospheric ozone concentrations fairly well throughout most of the troposphere. The model is applied in several sensitivity studies of the biosphere-atmosphere photochemical feedback. The impact of surface emissions of isoprene, acetone, and methanol is studied. These experiments show a substantial impact of isoprene on tropospheric ozone and carbon monoxide concentrations revealing an increase in surface O3 and CO levels of up to 30 ppbv and 60 ppbv, respectively. Isoprene also appears to significantly impact the global OH distribution resulting in a decrease of the global mean tropospheric OH concentration by approximately 0.7×105 molecules cm-3 or roughly 8% and an increase in the global mean tropospheric methane lifetime by approximately seven months. A global mean ozone net radiative forcing due to the isoprene induced increase in the tropospheric ozone burden of 0.09 W m-2 is found. The key role of isoprene photooxidation in the global tropospheric redistribution of NOx is demonstrated. LMDz

  6. Atmospheric impact of the 1783–1784 Laki eruption: Part I Chemistry modelling

    Directory of Open Access Journals (Sweden)

    D. S. Stevenson

    2003-01-01

    Full Text Available Results from the first chemistry-transport model study of the impact of the 1783–1784 Laki fissure eruption (Iceland: 64°N, 17°W upon atmospheric composition are presented. The eruption released an estimated 61 Tg(S as SO2 into the troposphere and lower stratosphere. The model has a high resolution tropopause region, and detailed sulphur chemistry. The simulated SO2 plume spreads over much of the Northern Hemisphere, polewards of ~40°N. About 70% of the SO2 gas is directly deposited to the surface before it can be oxidised to sulphuric acid aerosol. The main SO2 oxidants, OH and H2O2, are depleted by up to 40% zonally, and the lifetime of SO2 consequently increases. Zonally averaged tropospheric SO2 concentrations over the first three months of the eruption exceed 20 ppbv, and sulphuric acid aerosol reaches ~2 ppbv. These compare to modelled pre-industrial/present-day values of 0.1/0.5 ppbv SO2 and 0.1/1.0 ppbv sulphate. A total sulphuric acid aerosol yield of 17–22 Tg(S is produced. The mean aerosol lifetime is 6–10 days, and the peak aerosol loading of the atmosphere is 1.4–1.7 Tg(S (equivalent to 5.9–7.1 Tg of hydrated sulphuric acid aerosol. These compare to modelled pre-industrial/present-day sulphate burdens of 0.28/0.81 Tg(S, and lifetimes of 6/5 days, respectively. Due to the relatively short atmospheric residence times of both SO2 and sulphate, the aerosol loading approximately mirrors the temporal evolution of emissions associated with the eruption. The model produces a reason-able simulation of the acid deposition found in Greenland ice cores. These results appear to be relatively insensitive to the vertical profile of emissions assumed, although if more of the emissions reached higher levels (>12 km, this would give longer lifetimes and larger aerosol yields. Introducing the emissions in episodes generates similar results to using monthly mean emissions, because the atmospheric lifetimes are similar to the repose periods

  7. A detailed approach to model transport, heterogeneous chemistry, and electrochemistry in solid-oxide fuel cells

    Energy Technology Data Exchange (ETDEWEB)

    Janardhanan, V.

    2007-07-01

    This dissertation layes out detailed descriptions for heterogeneous chemistry, electrochemistry, and porous media transport models to simulate solid oxide fuel cells (SOFCs). An elementary like heterogeneous reaction mechanism for the steam reforming of CH4 developed in our research group is used throughout this work. Based on assumption of hydrogen oxidation as the only electrochemical reaction and single step electron transfer reaction as rate limiting, a modified Butler-Volmer equation is used to model the electrochemistry. The pertinence of various porous media transport models such as Modified Fick Model (MFM), Dusty Gas Model (DGM), Mean Transport Pore Model, Modified Maxwell Stefan Model, and Generalized Maxwell Stefan Model under reaction conditions are studied. In general MFM and DGM predictions are in good agreement with experimental data. Physically realistic electrochemical model parameters are very important for fuel cell modeling. Button cell simulations are carried out to deduce the electrochemical model parameters, and those parameters are further used in the modeling of planar cells. Button cell simulations are carried out using the commercial CFD code FLUENT coupled with DETCHEM. For all temperature ranges the model works well in predicting the experimental observations in the high current density region. However, the model predicts much higher open circuit potentials than that observed in the experiments, mainly due to the absence of coking model in the elementary heterogeneous mechanism leading to nonequilibrium compositions. Furthermore, the study presented here employs Nernst equation for the calculation of reversible potential which is strictly valid only for electrochemical equilibrium. It is assumed that the electrochemical charge transfer reaction involving H2 is fast enough to be in equilibrium. However, the comparison of model prediction with thermodynamic equilibrium reveals that this assumption is violated under very low current

  8. Comparison of a vertically-averaged and a vertically-resolved model for hyporheic flow beneath a pool-riffle bedform

    Science.gov (United States)

    Ibrahim, Ahmad; Steffler, Peter; She, Yuntong

    2018-02-01

    The interaction between surface water and groundwater through the hyporheic zone is recognized to be important as it impacts the water quantity and quality in both flow systems. Three-dimensional (3D) modeling is the most complete representation of a real-world hyporheic zone. However, 3D modeling requires extreme computational power and efforts; the sophistication is often significantly compromised by not being able to obtain the required input data accurately. Simplifications are therefore often needed. The objective of this study was to assess the accuracy of the vertically-averaged approximation compared to a more complete vertically-resolved model of the hyporheic zone. The groundwater flow was modeled by either a simple one-dimensional (1D) Dupuit approach or a two-dimensional (2D) horizontal/vertical model in boundary fitted coordinates, with the latter considered as a reference model. Both groundwater models were coupled with a 1D surface water model via the surface water depth. Applying the two models to an idealized pool-riffle sequence showed that the 1D Dupuit approximation gave comparable results in determining the characteristics of the hyporheic zone to the reference model when the stratum thickness is not very large compared to the surface water depth. Conditions under which the 1D model can provide reliable estimate of the seepage discharge, upwelling/downwelling discharges and locations, the hyporheic flow, and the residence time were determined.

  9. Net Influence of an Internally Generated Guasi-biennial Oscillation on Modelled Stratospheric Climate and Chemistry

    Science.gov (United States)

    Hurwitz, Margaret M.; Oman, Luke David; Newman, Paul A.; Song, InSun

    2013-01-01

    A Goddard Earth Observing System Chemistry- Climate Model (GEOSCCM) simulation with strong tropical non-orographic gravity wave drag (GWD) is compared to an otherwise identical simulation with near-zero tropical non-orographic GWD. The GEOSCCM generates a quasibiennial oscillation (QBO) zonal wind signal in response to a tropical peak in GWD that resembles the zonal and climatological mean precipitation field. The modelled QBO has a frequency and amplitude that closely resembles observations. As expected, the modelled QBO improves the simulation of tropical zonal winds and enhances tropical and subtropical stratospheric variability. Also, inclusion of the QBO slows the meridional overturning circulation, resulting in a generally older stratospheric mean age of air. Slowing of the overturning circulation, changes in stratospheric temperature and enhanced subtropical mixing all affect the annual mean distributions of ozone, methane and nitrous oxide. Furthermore, the modelled QBO enhances polar stratospheric variability in winter. Because tropical zonal winds are easterly in the simulation without a QBO, there is a relative increase in tropical zonal winds in the simulation with a QBO. Extratropical differences between the simulations with and without a QBO thus reflect the westerly shift in tropical zonal winds: a relative strengthening of the polar stratospheric jet, polar stratospheric cooling and a weak reduction in Arctic lower stratospheric ozone.

  10. Solution chemistry of Mo(III) and Mo(IV): Thermodynamic foundation for modeling localized corrosion

    International Nuclear Information System (INIS)

    Wang Peiming; Wilson, Leslie L.; Wesolowski, David J.; Rosenqvist, Joergen; Anderko, Andrzej

    2010-01-01

    To investigate the behavior of molybdenum dissolution products in systems that approximate localized corrosion environments, solubility of Mo(III) in equilibrium with solid MoO 2 has been determined at 80 deg. C as a function of solution acidity, chloride concentration and partial pressure of hydrogen. The measurements indicate a strong increase in solubility with acidity and chloride concentration and a weak effect of hydrogen partial pressure. The obtained results have been combined with literature data for systems containing Mo(III), Mo(IV), and Mo(VI) in solutions to develop a comprehensive thermodynamic model of aqueous molybdenum chemistry. The model is based on a previously developed framework for simulating the properties of electrolyte systems ranging from infinite dilution to solid saturation or fused salt limit. To reproduce the measurements, the model assumes the presence of a chloride complex of Mo(III) (i.e., MoCl 2+ ) and hydrolyzed species (MoOH 2+ , Mo(OH) 2 + , and Mo(OH) 3 0 ) in addition to the Mo 3+ ion. The model generally reproduces the experimental data within experimental scattering and provides a tool for predicting the phase behavior and speciation in complex, concentrated aqueous solutions. Thus, it provides a foundation for simulating the behavior of molybdenum species in localized corrosion environments.

  11. On the Impact of Execution Models: A Case Study in Computational Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chavarría-Miranda, Daniel; Halappanavar, Mahantesh; Krishnamoorthy, Sriram; Manzano Franco, Joseph B.; Vishnu, Abhinav; Hoisie, Adolfy

    2015-05-25

    Efficient utilization of high-performance computing (HPC) platforms is an important and complex problem. Execution models, abstract descriptions of the dynamic runtime behavior of the execution stack, have significant impact on the utilization of HPC systems. Using a computational chemistry kernel as a case study and a wide variety of execution models combined with load balancing techniques, we explore the impact of execution models on the utilization of an HPC system. We demonstrate a 50 percent improvement in performance by using work stealing relative to a more traditional static scheduling approach. We also use a novel semi-matching technique for load balancing that has comparable performance to a traditional hypergraph-based partitioning implementation, which is computationally expensive. Using this study, we found that execution model design choices and assumptions can limit critical optimizations such as global, dynamic load balancing and finding the correct balance between available work units and different system and runtime overheads. With the emergence of multi- and many-core architectures and the consequent growth in the complexity of HPC platforms, we believe that these lessons will be beneficial to researchers tuning diverse applications on modern HPC platforms, especially on emerging dynamic platforms with energy-induced performance variability.

  12. Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations.

    Science.gov (United States)

    Döntgen, Malte; Schmalz, Felix; Kopp, Wassja A; Kröger, Leif C; Leonhard, Kai

    2018-06-13

    An automated scheme for obtaining chemical kinetic models from scratch using reactive molecular dynamics and quantum chemistry simulations is presented. This methodology combines the phase space sampling of reactive molecular dynamics with the thermochemistry and kinetics prediction capabilities of quantum mechanics. This scheme provides the NASA polynomial and modified Arrhenius equation parameters for all species and reactions that are observed during the simulation and supplies them in the ChemKin format. The ab initio level of theory for predictions is easily exchangeable and the presently used G3MP2 level of theory is found to reliably reproduce hydrogen and methane oxidation thermochemistry and kinetics data. Chemical kinetic models obtained with this approach are ready-to-use for, e.g., ignition delay time simulations, as shown for hydrogen combustion. The presented extension of the ChemTraYzer approach can be used as a basis for methodologically advancing chemical kinetic modeling schemes and as a black-box approach to generate chemical kinetic models.

  13. Evaluation of the MOCAGE Chemistry Transport Model during the ICARTT/ITOP Experiment

    Science.gov (United States)

    Bousserez, N.; Attie, J. L.; Peuch, V. H.; Michou, M.; Pfister, G.; Edwards, D.; Emmons, L.; Arnold, S.; Heckel, A.; Richter, A.; hide

    2007-01-01

    We evaluate the Meteo-France global chemistry transport 3D model MOCAGE (MOdele de Chimie Atmospherique a Grande Echelle) using the important set of aircraft measurements collected during the ICARRT/ITOP experiment. This experiment took place between US and Europe during summer 2004 (July 15-August 15). Four aircraft were involved in this experiment providing a wealth of chemical data in a large area including the North East of US and western Europe. The model outputs are compared to the following species of which concentration is measured by the aircraft: OH, H2O2, CO, NO, NO2, PAN, HNO3, isoprene, ethane, HCHO and O3. Moreover, to complete this evaluation at larger scale, we used also satellite data such as SCIAMACHY NO2 and MOPITT CO. Interestingly, the comprehensive dataset allowed us to evaluate separately the model representation of emissions, transport and chemical processes. Using a daily emission source of biomass burning, we obtain a very good agreement for CO while the evaluation of NO2 points out incertainties resulting from inaccurate ratio of emission factors of NOx/CO. Moreover, the chemical behavior of O3 is satisfactory as discussed in the paper.

  14. An Open Source Computational Framework for Uncertainty Quantification of Plasma Chemistry Models

    OpenAIRE

    Zaheri Sarabi, Shadi

    2017-01-01

    The current thesis deals with the development of a computational framework for performing plasma chemistry simulations and their uncertainty quantification analysis by suitably combining and extending existing open source computational tools. A plasma chemistry solver is implemented in the OpenFOAM C++ solver suite. The OpenFOAM plasma chemistry application solves the species conservation equations and the electron energy equation by accounting suitably for various production and loss terms b...

  15. Spent fuel storage pool

    International Nuclear Information System (INIS)

    Murakami, Naoshi.

    1996-01-01

    Fences are disposed to a fuel exchange floor surrounding the upper surface of a fuel pool for preventing overflow of pool water. The fences comprise a plurality of flat boards arranged in parallel with each other in the longitudinal direction while being vertically inclined, and slits are disposed between the boards for looking down the pool. Further, the fences comprise wide boards and are constituted so as to be laid horizontally on the fuel exchange floor in a normal state and uprisen by means of the signals from an earthquake sensing device. Even if pool water is overflow from the fuel pool by the vibrations occurred upon earthquake and flown out to the floor of the fuel exchange floor, the overflow from the fuel exchange floor is prevented by the fences. An operator who monitors the fuel pool can observe the inside of the fuel pool through the slits formed to the fences during normal operation. The fences act as resistance against overflowing water upon occurrence of an earthquake thereby capable of reducing the overflowing amount of water due to the vibrations of pool water. The effect of preventing overflowing water can be enhanced. (N.H.)

  16. POOL WATER TREATMENT AND COOLING SYSTEM DESCRIPTION DOCUMENT

    International Nuclear Information System (INIS)

    King, V.

    2000-01-01

    The Pool Water Treatment and Cooling System is located in the Waste Handling Building (WHB), and is comprised of various process subsystems designed to support waste handling operations. This system maintains the pool water temperature within an acceptable range, maintains water quality standards that support remote underwater operations and prevent corrosion, detects leakage from the pool liner, provides the capability to remove debris from the pool, controls the pool water level, and helps limit radiological exposure to personnel. The pool structure and liner, pool lighting, and the fuel staging racks in the pool are not within the scope of the Pool Water Treatment and Cooling System. Pool water temperature control is accomplished by circulating the pool water through heat exchangers. Adequate circulation and mixing of the pool water is provided to prevent localized thermal hotspots in the pool. Treatment of the pool water is accomplished by a water treatment system that circulates the pool water through filters, and ion exchange units. These water treatment units remove radioactive and non-radioactive particulate and dissolved solids from the water, thereby providing the water clarity needed to conduct waste handling operations. The system also controls pool water chemistry to prevent advanced corrosion of the pool liner, pool components, and fuel assemblies. Removal of radioactivity from the pool water contributes to the project ALARA (as low as is reasonably achievable) goals. A leak detection system is provided to detect and alarm leaks through the pool liner. The pool level control system monitors the water level to ensure that the minimum water level required for adequate radiological shielding is maintained. Through interface with a demineralized water system, adequate makeup is provided to compensate for loss of water inventory through evaporation and waste handling operations. Interface with the Site Radiological Monitoring System provides continuous

  17. The chemistry-climate model ECHAM6.3-HAM2.3-MOZ1.0

    Science.gov (United States)

    Schultz, Martin G.; Stadtler, Scarlet; Schröder, Sabine; Taraborrelli, Domenico; Franco, Bruno; Krefting, Jonathan; Henrot, Alexandra; Ferrachat, Sylvaine; Lohmann, Ulrike; Neubauer, David; Siegenthaler-Le Drian, Colombe; Wahl, Sebastian; Kokkola, Harri; Kühn, Thomas; Rast, Sebastian; Schmidt, Hauke; Stier, Philip; Kinnison, Doug; Tyndall, Geoffrey S.; Orlando, John J.; Wespes, Catherine

    2018-05-01

    The chemistry-climate model ECHAM-HAMMOZ contains a detailed representation of tropospheric and stratospheric reactive chemistry and state-of-the-art parameterizations of aerosols using either a modal scheme (M7) or a bin scheme (SALSA). This article describes and evaluates the model version ECHAM6.3-HAM2.3-MOZ1.0 with a focus on the tropospheric gas-phase chemistry. A 10-year model simulation was performed to test the stability of the model and provide data for its evaluation. The comparison to observations concentrates on the year 2008 and includes total column observations of ozone and CO from IASI and OMI, Aura MLS observations of temperature, HNO3, ClO, and O3 for the evaluation of polar stratospheric processes, an ozonesonde climatology, surface ozone observations from the TOAR database, and surface CO data from the Global Atmosphere Watch network. Global budgets of ozone, OH, NOx, aerosols, clouds, and radiation are analyzed and compared to the literature. ECHAM-HAMMOZ performs well in many aspects. However, in the base simulation, lightning NOx emissions are very low, and the impact of the heterogeneous reaction of HNO3 on dust and sea salt aerosol is too strong. Sensitivity simulations with increased lightning NOx or modified heterogeneous chemistry deteriorate the comparison with observations and yield excessively large ozone budget terms and too much OH. We hypothesize that this is an impact of potential issues with tropical convection in the ECHAM model.

  18. Allometric models of tree biomass for airborne laser scanning and ground inventory of carbon pool in the forests of Eurasia: Comparative analysis

    Directory of Open Access Journals (Sweden)

    V. A. Usoltsev

    2016-08-01

    Full Text Available For the main tree species in North America, Europe and Japan, a number of thousands of allometric equations for single-tree biomass estimation using mostly tree height and stem diameter at breast height are designed that are intended for terrestrial forest mensuration. However, an innovative airborne laser method of the forest canopy sensing allows processing of on-line a number of morphological indices of trees, to combine them with the biomass allometric models and to evaluate the forest carbon pools. The database of 28 wood and shrub species containing 2.4 thousand definitions is compiled for the first time in the forests of Eurasia, and on its basis, the allometric transcontinental models of fractional structure of biomass of two types and dual use are developed. The first of them include as regressors the tree height and crown diameter and are intended for airborne laser location, while the latter have a traditional appointment for terrestrial forest biomass taxation using tree height and stem diameter. Those and others explain, in most cases, more than 90 % of tree biomass variability. Processing speed of laser location, incommensurable with the terrestrial mensuration, gives the possibility of assessing the change of carbon pool of forests on some territories during periodic overflights. The proposed information can be useful when implementing activities on climate stabilization, as well as in the validation of the simulation results when evaluating the carbon depositing capacity of forests.

  19. Pressure suppression pool thermal mixing

    International Nuclear Information System (INIS)

    Cook, D.H.

    1984-01-01

    A model is developed and verified to describe the thermal mixing that occurs in the pressure suppression pool (PSP) of a commercial BWR. The model is designed specifically for a Mark-I containment and is intended for use in severe accident sequence analyses. The model produces space and time dependent temperature results throughout the PSP and is useful for evaluating the bulk PSP thermal mixing, the condensation effectiveness of the PSP, and the long-term containment integrity. The model is designed to accommodate single or multiple discharging T-quenchers, a PSP circumferential circulation induced by the residual heat removal system discharge, and the thermal stratification of the pool that occurs immediately after the relief valves close. The PSP thermal mixing model is verified by comparing the model predicted temperatures to experimental temperatures that were measured in an operating BWR suppression pool. The model is then used to investigate several PSP thermal mixing problems that include the time to saturate at full relief valve flow, the temperature response to a typical stuck open relief valve scenario, and the effect of operator rotation of the relief valve discharge point

  20. A functional model and simulation of spinal motor pools and intrafascicular recordings of motoneuron activity in peripheral nerve

    Directory of Open Access Journals (Sweden)

    Mohamed N. Abdelghani

    2014-11-01

    Full Text Available Decoding motor intent from recorded neural signals is essential for the development of effective neural-controlled prostheses. To facilitate the development of online decoding algorithms we have developed a software platform to simulate neural motor signals recorded with peripheral nerve electrodes, such as longitudinal intrafascicular electrodes (LIFEs. The simulator uses stored motor intent signals to drive a pool of simulated motoneurons with various spike shapes, recruitment characteristics, and firing frequencies. Each electrode records a weighted sum of a subset of simulated motoneuron activity patterns. As designed, the simulator facilitates development of a suite of test scenarios that would not be possible with actual data sets because, unlike with actual recordings, in the simulator the individual contributions to the simulated composite recordings are known and can be methodically varied across a set of simulation runs. In this manner, the simulation tool is suitable for iterative development of real-time decoding algorithms prior to definitive evaluation in amputee subjects with implanted electrodes. The simulation tool was used to produce data sets that demonstrate its ability to capture some features of neural recordings that pose challenges for decoding algorithms.

  1. Risks to coral reefs from ocean carbonate chemistry changes in recent earth system model projections

    International Nuclear Information System (INIS)

    Ricke, K L; Caldeira, K; Orr, J C; Schneider, K

    2013-01-01

    Coral reefs are among the most biodiverse ecosystems in the world. Today they are threatened by numerous stressors, including warming ocean waters and coastal pollution. Here we focus on the implications of ocean acidification for the open ocean chemistry surrounding coral reefs, as estimated from earth system models participating in the Coupled Model Intercomparison Project, Phase 5 (CMIP5). We project risks to reefs in the context of three potential aragonite saturation (Ωa) thresholds. We find that in preindustrial times, 99.9% of reefs adjacent to open ocean in the CMIP5 ensemble were located in regions with Ωa > 3.5. Under a business-as-usual scenario (RCP 8.5), every coral reef considered will be surrounded by water with Ωa 2 emissions abatement, the Ωa threshold for reefs is critical to projecting their fate. Our results indicate that to maintain a majority of reefs surrounded by waters with Ωa > 3.5 to the end of the century, very aggressive reductions in emissions are required. The spread of Ωa projections across models in the CMIP5 ensemble is narrow, justifying a high level of confidence in these results. (letter)

  2. Large-scale tropospheric transport in the Chemistry-Climate Model Initiative (CCMI) simulations

    Science.gov (United States)

    Orbe, Clara; Yang, Huang; Waugh, Darryn W.; Zeng, Guang; Morgenstern, Olaf; Kinnison, Douglas E.; Lamarque, Jean-Francois; Tilmes, Simone; Plummer, David A.; Scinocca, John F.; Josse, Beatrice; Marecal, Virginie; Jöckel, Patrick; Oman, Luke D.; Strahan, Susan E.; Deushi, Makoto; Tanaka, Taichu Y.; Yoshida, Kohei; Akiyoshi, Hideharu; Yamashita, Yousuke; Stenke, Andreas; Revell, Laura; Sukhodolov, Timofei; Rozanov, Eugene; Pitari, Giovanni; Visioni, Daniele; Stone, Kane A.; Schofield, Robyn; Banerjee, Antara

    2018-05-01

    Understanding and modeling the large-scale transport of trace gases and aerosols is important for interpreting past (and projecting future) changes in atmospheric composition. Here we show that there are large differences in the global-scale atmospheric transport properties among the models participating in the IGAC SPARC Chemistry-Climate Model Initiative (CCMI). Specifically, we find up to 40 % differences in the transport timescales connecting the Northern Hemisphere (NH) midlatitude surface to the Arctic and to Southern Hemisphere high latitudes, where the mean age ranges between 1.7 and 2.6 years. We show that these differences are related to large differences in vertical transport among the simulations, in particular to differences in parameterized convection over the oceans. While stronger convection over NH midlatitudes is associated with slower transport to the Arctic, stronger convection in the tropics and subtropics is associated with faster interhemispheric transport. We also show that the differences among simulations constrained with fields derived from the same reanalysis products are as large as (and in some cases larger than) the differences among free-running simulations, most likely due to larger differences in parameterized convection. Our results indicate that care must be taken when using simulations constrained with analyzed winds to interpret the influence of meteorology on tropospheric composition.

  3. CHEMIFOGV - A Model to Simulate Radiation Fogs and their Interaction with Vegetation and Chemistry

    International Nuclear Information System (INIS)

    Winterrath, Tanja; Bott, Andreas

    2001-01-01

    Radiation fog is an important modifier of atmospheric compounds in the planetary boundary layer. In vegetated areas effects are especially pronounced due to the enlarged surface area. Besides affecting the lower boundary of atmospheric models fog acts as a multi-phase reaction chamber leading to acid deposition. Here we present the 1-dimensional radiation fog modelCHEMIFOG V to simulate regional radiation fog events. The key feature of the fog model is the detailed microphysics, where the aerosol/droplet spectrum is described with a joint 2-dimensional distribution, but also the dynamics, thermodynamics, and radiative transfer are calculated. To investigate the interaction between fog and the biosphere a multi-layer vegetation module, including a soil module as well as a dry deposition module were coupled. Vegetation influences the dynamics, thermodynamics, and the radiation field of the lowest atmospheric layers. With CHEMIFOG V , numerical case studies on dry and moist deposition processes on vegetation surfaces were performed. Hereby multi-phase chemistry and the processing of aerosols were considered. The results show that the chemical composition of the deposited fog droplets is mainly determined by the aerosol composition. Dry deposition fluxes are dependent on the incoming radiation and the leaves' surface conditions with respect to water coverage.Due to chemical aerosol processing and deposition, the aerosol spectrum is significantly modified in the planetary boundary layer

  4. Assimilation of surface NO2 and O3 observations into the SILAM chemistry transport model

    Science.gov (United States)

    Vira, J.; Sofiev, M.

    2015-02-01

    This paper describes the assimilation of trace gas observations into the chemistry transport model SILAM (System for Integrated modeLling of Atmospheric coMposition) using the 3D-Var method. Assimilation results for the year 2012 are presented for the prominent photochemical pollutants ozone (O3) and nitrogen dioxide (NO2). Both species are covered by the AirBase observation database, which provides the observational data set used in this study. Attention was paid to the background and observation error covariance matrices, which were obtained primarily by the iterative application of a posteriori diagnostics. The diagnostics were computed separately for 2 months representing summer and winter conditions, and further disaggregated by time of day. This enabled the derivation of background and observation error covariance definitions, which included both seasonal and diurnal variation. The consistency of the obtained covariance matrices was verified using χ2 diagnostics. The analysis scores were computed for a control set of observation stations withheld from assimilation. Compared to a free-running model simulation, the correlation coefficient for daily maximum values was improved from 0.8 to 0.9 for O3 and from 0.53 to 0.63 for NO2.

  5. 13 CFR 120.611 - Pools backing Pool Certificates.

    Science.gov (United States)

    2010-01-01

    ... 13 Business Credit and Assistance 1 2010-01-01 2010-01-01 false Pools backing Pool Certificates. 120.611 Section 120.611 Business Credit and Assistance SMALL BUSINESS ADMINISTRATION BUSINESS LOANS Secondary Market Certificates § 120.611 Pools backing Pool Certificates. (a) Pool characteristics. As set...

  6. Uranium(VI) sorption onto magnetite. Increasing confidence in surface complexation models using chemically evident surface chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Bok, Frank [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    Surface complexation models have made great efforts in describing the sorption of various radionuclides on naturally occurring mineral phases. Unfortunately, many of the published sorption parameter sets are built upon unrealistic or even wrong surface chemistry. This work describes the benefit of combining spectroscopic and batch sorption experimental data to create a reliable and consistent surface complexation parameter set.

  7. Evaluation of meteorological parameters over a coniferous forest in a single-column chemistry-climate model

    NARCIS (Netherlands)

    Ganzeveld, L.N.; Klemm, O.; Rappenglück, B.; Valverde-Canossa, J.

    2006-01-01

    The simulated micrometerology by a single-column chemistry-climate model (SCM) has been evaluated by comparison with BEWA2000 field campaign measurements over a coniferous forest, July-August 2001. This comparison indicates the limitations in the representation of the SCM's micrometeorological

  8. Incorporating Modeling and Simulations in Undergraduate Biophysical Chemistry Course to Promote Understanding of Structure-Dynamics-Function Relationships in Proteins

    Science.gov (United States)

    Hati, Sanchita; Bhattacharyya, Sudeep

    2016-01-01

    A project-based biophysical chemistry laboratory course, which is offered to the biochemistry and molecular biology majors in their senior year, is described. In this course, the classroom study of the structure-function of biomolecules is integrated with the discovery-guided laboratory study of these molecules using computer modeling and…

  9. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  10. The Influence of Self-Efficacy and Motivational Factors on Academic Performance in General Chemistry Course: A Modeling Study

    Science.gov (United States)

    Alci, Bulent

    2015-01-01

    This study aims to determine the predictive and explanatory model in terms of university students' academic performance in "General Chemistry" course and their motivational features. The participants were 169 university students in the 1st grade at university. Of the participants, 132 were female and 37 were male students. Regarding…

  11. The Use of Molecular Modeling as "Pseudoexperimental" Data for Teaching VSEPR as a Hands-On General Chemistry Activity

    Science.gov (United States)

    Martin, Christopher B.; Vandehoef, Crissie; Cook, Allison

    2015-01-01

    A hands-on activity appropriate for first-semester general chemistry students is presented that combines traditional VSEPR methods of predicting molecular geometries with introductory use of molecular modeling. Students analyze a series of previously calculated output files consisting of several molecules each in various geometries. Each structure…

  12. Robustness analysis of a green chemistry-based model for the classification of silver nanoparticles synthesis processes

    Science.gov (United States)

    This paper proposes a robustness analysis based on Multiple Criteria Decision Aiding (MCDA). The ensuing model was used to assess the implementation of green chemistry principles in the synthesis of silver nanoparticles. Its recommendations were also compared to an earlier develo...

  13. Students' Critical Thinking Skills in Chemistry Learning Using Local Culture-Based 7E Learning Cycle Model

    Science.gov (United States)

    Suardana, I. Nyoman; Redhana, I. Wayan; Sudiatmika, A. A. Istri Agung Rai; Selamat, I. Nyoman

    2018-01-01

    This research aimed at describing the effectiveness of the local culture-based 7E learning cycle model in improving students' critical thinking skills in chemistry learning. It was an experimental research with post-test only control group design. The population was the eleventh-grade students of senior high schools in Singaraja, Indonesia. The…

  14. Can a coupled meteorology–chemistry model reproduce the historical trend in aerosol direct radiative effects over the Northern Hemisphere?

    Science.gov (United States)

    The ability of a coupled meteorology–chemistry model, i.e., Weather Research and Forecast and Community Multiscale Air Quality (WRF-CMAQ), to reproduce the historical trend in aerosol optical depth (AOD) and clear-sky shortwave radiation (SWR) over the Northern Hemisphere h...

  15. Pressure supression pool thermal mixing

    International Nuclear Information System (INIS)

    Cook, D.H.

    1984-10-01

    A model is developed and verified to describe the thermal mixing that occurs in the pressure suppression pool (PSP) of a commercial BWR. The model is designed specifically for a Mark-I containment and is intended for use in severe accident sequence analyses. The model developed in this work produces space and time dependent temperature results throughout the PSP and is useful for evaluating the bulk PSP thermal mixing, the condensation effectiveness of the PSP, and the long-term containment integrity. The model is designed to accommodate single or multiple discharging T-quenchers, a PSP circumferential circulation induced by the residual heat removal system discharge, and the thermal stratification of the pool that occurs immediately after the relief valves close. The PSP thermal mixing is verified by comparing the model-predicted temperatures to experimental temperatures that were measured in an operating BWR suppression pool. The model is then used to investigate several PSP thermal mixing problems that include the time to saturate at full relief valve flow, the temperature response to a typical stuck open relief valve scenario, and the effect of operator rotation of the relief valve discharge point

  16. Addressing the complexity of water chemistry in environmental fate modeling for engineered nanoparticles.

    Science.gov (United States)

    Sani-Kast, Nicole; Scheringer, Martin; Slomberg, Danielle; Labille, Jérôme; Praetorius, Antonia; Ollivier, Patrick; Hungerbühler, Konrad

    2015-12-01

    Engineered nanoparticle (ENP) fate models developed to date - aimed at predicting ENP concentration in the aqueous environment - have limited applicability because they employ constant environmental conditions along the modeled system or a highly specific environmental representation; both approaches do not show the effects of spatial and/or temporal variability. To address this conceptual gap, we developed a novel modeling strategy that: 1) incorporates spatial variability in environmental conditions in an existing ENP fate model; and 2) analyzes the effect of a wide range of randomly sampled environmental conditions (representing variations in water chemistry). This approach was employed to investigate the transport of nano-TiO2 in the Lower Rhône River (France) under numerous sets of environmental conditions. The predicted spatial concentration profiles of nano-TiO2 were then grouped according to their similarity by using cluster analysis. The analysis resulted in a small number of clusters representing groups of spatial concentration profiles. All clusters show nano-TiO2 accumulation in the sediment layer, supporting results from previous studies. Analysis of the characteristic features of each cluster demonstrated a strong association between the water conditions in regions close to the ENP emission source and the cluster membership of the corresponding spatial concentration profiles. In particular, water compositions favoring heteroaggregation between the ENPs and suspended particulate matter resulted in clusters of low variability. These conditions are, therefore, reliable predictors of the eventual fate of the modeled ENPs. The conclusions from this study are also valid for ENP fate in other large river systems. Our results, therefore, shift the focus of future modeling and experimental research of ENP environmental fate to the water characteristic in regions near the expected ENP emission sources. Under conditions favoring heteroaggregation in these

  17. A report on intercomparison studies of computer programs which respectively model: i) radionuclide migration ii) equilibrium chemistry of groundwater

    International Nuclear Information System (INIS)

    Broyd, T.W.; McD Grant, M.; Cross, J.E.

    1985-01-01

    This report describes two intercomparison studies of computer programs which respectively model: i) radionuclide migration ii) equilibrium chemistry of groundwaters. These studies have been performed by running a series of test cases with each program and comparing the various results obtained. The work forms a part of the CEC MIRAGE project (MIgration of RAdionuclides in the GEosphere) and has been jointly funded by the CEC and the United Kingdom Department of the Environment. Presentations of the material contained herein were given at plenary meetings of the MIRAGE project in Brussels in March, 1984 (migration) and March, 1985 (equilibrium chemistry) respectively

  18. Controls of Ca/Mg/Fe activity ratios in pore water chemistry models of the Callovian-Oxfordian clay formation

    Energy Technology Data Exchange (ETDEWEB)

    Lerouge, C.; Grangeon, S.; Wille, G.; Flehoc, C.; Gailhanou, H.; Gaucher, E.C.; Tournassat, C. [BRGM av. Claude Guillemin BP6009 45060 Orleans cedex 2 (France); Vinsot, A. [ANDRA Meuse/Haute-Marne Underground research Laboratory (URL), RD 960, 55290 Bure (France); Made, B.; Altmann, S. [ANDRA - Parc de la Croix Blanche, 1-7 rue Jean Monnet, 92298 Chatenay-Malabry Cedex (France)

    2013-07-01

    In the pore water chemistry model of the Callovian-Oxfordian clay formation, the divalent cations Ca, Mg, and Fe are controlled by equilibrium reactions with pure carbonates: calcite for Ca, dolomite for Mg, and siderite for Fe. Results of a petrological study and computing of the Ca/Mg and Ca/Fe activity ratios based on natural pore water chemistry provide evidence that equilibrium with pure calcite and pure dolomite is a reasonable assumption for undisturbed pore waters; on the other hand, siderite cannot be considered at equilibrium with pore waters at the formation scale. (authors)

  19. Controls of Ca/Mg/Fe activity ratios in pore water chemistry models of the Callovian-Oxfordian clay formation

    International Nuclear Information System (INIS)

    Lerouge, C.; Grangeon, S.; Wille, G.; Flehoc, C.; Gailhanou, H.; Gaucher, E.C.; Tournassat, C.; Vinsot, A.; Made, B.; Altmann, S.

    2013-01-01

    In the pore water chemistry model of the Callovian-Oxfordian clay formation, the divalent cations Ca, Mg, and Fe are controlled by equilibrium reactions with pure carbonates: calcite for Ca, dolomite for Mg, and siderite for Fe. Results of a petrological study and computing of the Ca/Mg and Ca/Fe activity ratios based on natural pore water chemistry provide evidence that equilibrium with pure calcite and pure dolomite is a reasonable assumption for undisturbed pore waters; on the other hand, siderite cannot be considered at equilibrium with pore waters at the formation scale. (authors)

  20. Fostering green chemistry through a collaborative business model: A chemical leasing case study from Serbia

    NARCIS (Netherlands)

    Lozano, R.; Carpenter, A.; Satric, V.

    2013-01-01

    Green and sustainable chemistry have been developed to help reduce the production and use of harmful chemicals. The two main approaches that have been used in fostering green and sustainable chemistry have been through policy initiatives and science/technology. This paper focuses on a complementary

  1. History of the water chemistry for the few tube test model

    International Nuclear Information System (INIS)

    Moss, S.A.; Simpson, J.L.

    1979-09-01

    The water chemistry activities carried out in support of the Few Tube Test are described. This test was conducted to provide design confirmation data for the Clinch River Breeder Reactor Project (CRBRP) steam generators. Proposed CRBRP chemistry was followed; all volatile treatment (AVT) of water was carried out with on-line monitoring capability

  2. Synthetic modeling chemistry of iron-sulfur clusters in nitric oxide signaling.

    Science.gov (United States)

    Fitzpatrick, Jessica; Kim, Eunsuk

    2015-08-18

    Nitric oxide (NO) is an important signaling molecule that is involved in many physiological and pathological functions. Iron-sulfur proteins are one of the main reaction targets for NO, and the [Fe-S] clusters within these proteins are converted to various iron nitrosyl species upon reaction with NO, of which dinitrosyl iron complexes (DNICs) are the most prevalent. Much progress has been made in identifying the origin of cellular DNIC generation. However, it is not well-understood which other products besides DNICs may form during [Fe-S] cluster degradation nor what effects DNICs and other degradation products can have once they are generated in cells. Even more elusive is an understanding of the manner by which cells cope with unwanted [Fe-S] modifications by NO. This Account describes our synthetic modeling efforts to identify cluster degradation products derived from the [2Fe-2S]/NO reaction in order to establish their chemical reactivity and repair chemistry. Our intent is to use the chemical knowledge that we generate to provide insight into the unknown biological consequences of cluster modification. Our recent advances in three different areas are described. First, new reaction conditions that lead to the formation of previously unrecognized products during the reaction of [Fe-S] clusters with NO are identified. Hydrogen sulfide (H2S), a gaseous signaling molecule, can be generated from the reaction between [2Fe-2S] clusters and NO in the presence of acid or formal H• (e(-)/H(+)) donors. In the presence of acid, a mononitrosyl iron complex (MNIC) can be produced as the major iron-containing product. Second, cysteine analogues can efficiently convert MNICs back to [2Fe-2S] clusters without the need for any other reagents. This reaction is possible for cysteine analogues because of their ability to labilize NO from MNICs and their capacity to undergo C-S bond cleavage, providing the necessary sulfide for [2Fe-2S] cluster formation. Lastly, unique dioxygen

  3. PDA: Pooled DNA analyzer

    Directory of Open Access Journals (Sweden)

    Lin Chin-Yu

    2006-04-01

    Full Text Available Abstract Background Association mapping using abundant single nucleotide polymorphisms is a powerful tool for identifying disease susceptibility genes for complex traits and exploring possible genetic diversity. Genotyping large numbers of SNPs individually is performed routinely but is cost prohibitive for large-scale genetic studies. DNA pooling is a reliable and cost-saving alternative genotyping method. However, no software has been developed for complete pooled-DNA analyses, including data standardization, allele frequency estimation, and single/multipoint DNA pooling association tests. This motivated the development of the software, 'PDA' (Pooled DNA Analyzer, to analyze pooled DNA data. Results We develop the software, PDA, for the analysis of pooled-DNA data. PDA is originally implemented with the MATLAB® language, but it can also be executed on a Windows system without installing the MATLAB®. PDA provides estimates of the coefficient of preferential amplification and allele frequency. PDA considers an extended single-point association test, which can compare allele frequencies between two DNA pools constructed under different experimental conditions. Moreover, PDA also provides novel chromosome-wide multipoint association tests based on p-value combinations and a sliding-window concept. This new multipoint testing procedure overcomes a computational bottleneck of conventional haplotype-oriented multipoint methods in DNA pooling analyses and can handle data sets having a large pool size and/or large numbers of polymorphic markers. All of the PDA functions are illustrated in the four bona fide examples. Conclusion PDA is simple to operate and does not require that users have a strong statistical background. The software is available at http://www.ibms.sinica.edu.tw/%7Ecsjfann/first%20flow/pda.htm.

  4. Bad chemistry

    OpenAIRE

    Petsko, Gregory A

    2004-01-01

    General chemistry courses haven't changed significantly in forty years. Because most basic chemistry students are premedical students, medical schools have enormous influence and could help us start all over again to create undergraduate chemistry education that works.

  5. Environmental controls of C, N and P biogeochemistry in peatland pools.

    Science.gov (United States)

    Arsenault, Julien; Talbot, Julie; Moore, Tim R

    2018-08-01

    Pools are common in northern peatlands but studies have seldom focused on their nutrient biogeochemistry, especially in relation to their morphological characteristics and through seasons. We determined the environmental characteristics controlling carbon (C), nitrogen (N) and phosphorus (P) biogeochemistry in pools and assessed their evolution over the course of the 2016 growing season in a subboreal ombrotrophic peatland of eastern Canada. We showed that water chemistry variations in 62 pools were significantly explained by depth (81.9%) and the surrounding vegetation type (14.8%), but not by pool area or shape. Shallow pools had larger dissolved organic carbon (DOC) and total nitrogen (TN) concentrations and lower pH than deep pools, while pools surrounded by coniferous trees had more recalcitrant DOC than pools where vegetation was dominated by mosses. The influence of depth on pool biogeochemistry was confirmed by the seasonal survey of pools of different sizes with 47.1% of the variation in pool water chemistry over time significantly explained. Of this, 67.3% was explained by the interaction between time and pool size and 32.7% by pool size alone. P concentrations were small in all pools all summer long and combined with high N:P ratios, are indicative of P-limitation. Our results show that pool biogeochemistry is influenced by internal processes and highlight the spatial and temporal heterogeneity of nutrient biogeochemistry in ombrotrophic peatlands. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Modeling Macro- and Micro-Scale Turbulent Mixing and Chemistry in Engine Exhaust Plumes

    Science.gov (United States)

    Menon, Suresh

    1998-01-01

    Simulation of turbulent mixing and chemical processes in the near-field plume and plume-vortex regimes has been successfully carried out recently using a reduced gas phase kinetics mechanism which substantially decreased the computational cost. A detailed mechanism including gas phase HOx, NOx, and SOx chemistry between the aircraft exhaust and the ambient air in near-field aircraft plumes is compiled. A reduced mechanism capturing the major chemical pathways is developed. Predictions by the reduced mechanism are found to be in good agreement with those by the detailed mechanism. With the reduced chemistry, the computer CPU time is saved by a factor of more than 3.5 for the near-field plume modeling. Distributions of major chemical species are obtained and analyzed. The computed sensitivities of major species with respect to reaction step are deduced for identification of the dominant gas phase kinetic reaction pathways in the jet plume. Both the near field plume and the plume-vortex regimes were investigated using advanced mixing models. In the near field, a stand-alone mixing model was used to investigate the impact of turbulent mixing on the micro- and macro-scale mixing processes using a reduced reaction kinetics model. The plume-vortex regime was simulated using a large-eddy simulation model. Vortex plume behind Boeing 737 and 747 aircraft was simulated along with relevant kinetics. Many features of the computed flow field show reasonable agreement with data. The entrainment of the engine plumes into the wing tip vortices and also the partial detrainment of the plume were numerically captured. The impact of fluid mechanics on the chemical processes was also studied. Results show that there are significant differences between spatial and temporal simulations especially in the predicted SO3 concentrations. This has important implications for the prediction of sulfuric acid aerosols in the wake and may partly explain the discrepancy between past numerical studies

  7. SITE-94. Modelling of near-field chemistry for SITE-94

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, R.; Apted, M. [QuantiSci, Denver, CO (United States)

    1996-12-01

    This report evaluates methods for the incorporation of site data into models simulating the long-term chemical evolution of the near field. The models are based on limiting conditions at equilibrium, or steady state, in three closed systems representing fully saturated bentonite, Fe{sup o} corrosion products of the canister and spent fuel. A l kg reference mass of site groundwater is assumed to equilibrate first with bentonite and then with the canister`s corrosion products. A third closed system representing spent fuel is modeled in terms of spent-fuel dissolution in 1 kg of water evolved from the canister, coupled with steady-state constraints on the rate of oxidant production by {alpha} radiolysis of H{sub 2}O(l). Precipitation of secondary minerals controlling the solubilities of radioelements dissolved from spent fuel is also simulated in this model. Version 7.2 of the EQ3/6 geochemical software package and its supporting composite thermodynamic database, dataO.com.R22, are used to carry out these calculations. It is concluded that chemical models of near-field evolution combined with thermodynamic models of radionuclide speciation-solubility behavior can assist efforts to assimilate site characterization data into the performance assessment process, and to deal with uncertainties that are inherent in both site properties and in concepts of near field chemistry. It is essential, however, that expert judgement and prudence should be exercised such that model results are conservative with respect to acknowledged and documented uncertainties. Most importantly, it must be recognized that it is probably not possible to model with a high-level of accuracy the complex chemical environments and long timescales involved in disposal technologies for nuclear wastes. For performance assessment, however, only bounding values are needed, and modeling approaches such as described in this report are useful for this purpose. Technical peer review and cross-comparisons of near

  8. Colloid chemistry: available sorption models and the question of colloid adhesion

    International Nuclear Information System (INIS)

    Grauer, R.

    1990-05-01

    A safety analysis of a radioactive waste repository should consider the possibility of nuclide transport by colloids. This would involve describing the sorption properties of the colloids and their transport in porous and fissured media. This report deals with a few selected aspects of the chemistry of this complex subject. Because the mechanisms of ion adsorption onto surfaces are material-specific, increased attention should be paid to identifying the material constitution of aquatic colloids. Suitable models already exist for describing reversible adsorption; these models describe sorption using mass action equations. The surface coordination model, developed for hydrous oxide surfaces, allows a uniform approach to be adopted for different classes of materials. This model is also predictive and has been applied successfully to natural systems. From the point of view of nuclide transport by colloids, irreversible sorption represents the most unfavourable situation. There is virtually no information available on the extent of reversibility and on the desorption kinetics of important nuclide/colloid combinations. Experimental investigations are therefore necessary in this respect. The only question considered in connection with colloid transport and its modelling is that of colloid sticking. Natural colloids, and the surfaces of the rock on which they may be collected, generally have negative surface charges so that colloid sticking will be difficult. The DLVO theory contains an approach for calculating the sticking factor from the surface potentials of the solid phases and the ionic strength of the water. However, it has been shown that this theory is inapplicable because of inherent shortcomings which lead to completely unrealistic predictions. The sticking probability of colloids should therefore be determined experimentally for systems which correspond as closely as possible to reality. (author) 66 figs., 12 tabs., 204 refs

  9. Description and Evaluation of IAP-AACM: A Global-regional Aerosol Chemistry Model for the Earth System Model CAS-ESM

    Science.gov (United States)

    Wei, Y.; Chen, X.

    2017-12-01

    We present a first description and evaluation of the IAP Atmospheric Aerosol Chemistry Model (IAP-AACM) which has been integrated into the earth system model CAS-ESM. In this way it is possible to research into interaction of clouds and aerosol by its two-way coupling with the IAP Atmospheric General Circulation Model (IAP-AGCM). The model has a nested global-regional grid based on the Global Environmental Atmospheric Transport Model (GEATM) and the Nested Air Quality Prediction Modeling System (NAQPMS). The AACM provides two optional gas chemistry schemes, the CBM-Z gas chemistry as well as a sulfur oxidize box designed specifically for the CAS-ESM. Now the model driven by AGCM has been applied to a 1-year simulation of tropospheric chemistry both on global and regional scales for 2014, and been evaluated against various observation datasets, including aerosol precursor gas concentration, aerosol mass and number concentrations. Furthermore, global budgets in AACM are compared with other global aerosol models. Generally, the AACM simulations are within the range of other global aerosol model predictions, and the model has a reasonable agreement with observations of gases and particles concentration both on global and regional scales.

  10. Stratospheric sulfur and its implications for radiative forcing simulated by the chemistry climate model EMAC.

    Science.gov (United States)

    Brühl, C; Lelieveld, J; Tost, H; Höpfner, M; Glatthor, N

    2015-03-16

    Multiyear simulations with the atmospheric chemistry general circulation model EMAC with a microphysical modal aerosol module at high vertical resolution demonstrate that the sulfur gases COS and SO 2 , the latter from low-latitude and midlatitude volcanic eruptions, predominantly control the formation of stratospheric aerosol. Marine dimethyl sulfide (DMS) and other SO 2 sources, including strong anthropogenic emissions in China, are found to play a minor role except in the lowermost stratosphere. Estimates of volcanic SO 2 emissions are based on satellite observations using Total Ozone Mapping Spectrometer and Ozone Monitoring Instrument for total injected mass and Michelson Interferometer for Passive Atmospheric Sounding (MIPAS) on Envisat or Stratospheric Aerosol and Gases Experiment for the spatial distribution. The 10 year SO 2 and COS data set of MIPAS is also used for model evaluation. The calculated radiative forcing of stratospheric background aerosol including sulfate from COS and small contributions by DMS oxidation, and organic aerosol from biomass burning, is about 0.07W/m 2 . For stratospheric sulfate aerosol from medium and small volcanic eruptions between 2005 and 2011 a global radiative forcing up to 0.2W/m 2 is calculated, moderating climate warming, while for the major Pinatubo eruption the simulated forcing reaches 5W/m 2 , leading to temporary climate cooling. The Pinatubo simulation demonstrates the importance of radiative feedback on dynamics, e.g., enhanced tropical upwelling, for large volcanic eruptions.

  11. Women's career choices in chemistry: Motivations, perceptions, and a conceptual model

    Science.gov (United States)

    Grunert, Megan L.

    Statistics showing the under-representation of women at all levels within the physical sciences abound, particularly at the graduate and faculty levels. Women chemists choosing an academic career tend to select teaching institutions over research institutions. This study examined women at the graduate and faculty levels through interviews and the construction of participant narratives to better understand why many women opt out of a career in academic research. Specific attention was paid to women's decision-making processes and what motivates women to choose careers, the rewards and challenges associated with different careers, and the perception of different careers contribute to their decisions. The participant narratives were analyzed on a cross-case basis and constructivist grounded theory was used to develop a model about women's decision-making regarding their careers. Additionally, preliminary work has suggested that graduate students have inaccurate perceptions of careers in academia. Interviews with faculty at teaching and research institutions provided a clearer picture of what each type of career entails. Career-choice motivators, rewards, and challenges were identified for each of the faculty groups. It was found that graduate student women have inaccurate perceptions of academic research careers, which affects how they make career decisions. A model of career choice shows interactions between motivation and perception that guide the career decision-making process. By better understanding these women and their motivations, changes can be made to foster inclusion and accommodation for women and other underrepresented groups in academic chemistry.

  12. The Australian methane budget: Interpreting surface and train-borne measurements using a chemistry transport model

    Science.gov (United States)

    Fraser, Annemarie; Chan Miller, Christopher; Palmer, Paul I.; Deutscher, Nicholas M.; Jones, Nicholas B.; Griffith, David W. T.

    2011-10-01

    We investigate the Australian methane budget from 2005-2008 using the GEOS-Chem 3D chemistry transport model, focusing on the relative contribution of emissions from different sectors and the influence of long-range transport. To evaluate the model, we use in situ surface measurements of methane, methane dry air column average (XCH4) from ground-based Fourier transform spectrometers (FTSs), and train-borne surface concentration measurements from an in situ FTS along the north-south continental transect. We use gravity anomaly data from Gravity Recovery and Climate Experiment to describe the spatial and temporal distribution of wetland emissions and scale it to a prior emission estimate, which better describes observed atmospheric methane variability at tropical latitudes. The clean air sites of Cape Ferguson and Cape Grim are the least affected by local emissions, while Wollongong, located in the populated southeast with regional coal mining, samples the most locally polluted air masses (2.5% of the total air mass versus Asia, accounting for ˜25% of the change in surface concentration above background. At Cape Ferguson and Cape Grim, emissions from ruminant animals are the largest source of methane above background, at approximately 20% and 30%, respectively, of the surface concentration. At Wollongong, emissions from coal mining are the largest source above background representing 60% of the surface concentration. The train data provide an effective way of observing transitions between urban, desert, and tropical landscapes.

  13. Experimental and modelling studies of the near-field chemistry for Nirex repository concepts

    International Nuclear Information System (INIS)

    Atkinson, A.; Ewart, F.T.; Pugh, S.Y.R.; Rees, J.H.; Sharland, S.M.; Tasker, P.W.; Wilkins, J.D.

    1988-02-01

    A research programme is described which is designed to investigate the chemical conditions in the near field of a concrete based repository and the behaviour of the radiologically important nuclides under these conditions. The chemical conditions are determined by the corrosion of the iron components of the repository and by the soluble components of the concrete. Both of these have been investigated experimentally and models developed which have been validated by further experiment. The effect of these reactions on the repository pH and Eh, and how these develop in time and space have been modelled using a coupled chemical equilibrium and transport code. The solubility of the important nuclides are being studied experimentally under these conditions, and under sensible variations. These data have been used to refine the thermodynamic data base used for the geochemical code PHREEQE. The sorption behaviour of plutonium and americium, under the same conditions, have been studied; the sorption coefficients were found to be large and independent of the concrete formulation, particle size and solid liquid ratio. Recent experimental results from sorption/exchange experiments with lead and 14-carbon are also reported. The programme has also investigated experimentally the possible perturbation of the repository chemistry by microbial action and by natural and added organic material. A final set of experiments combine all the repository components and the waste in a long term equilibration experiment. (author)

  14. Comparison of boundary conditions from Global Chemistry Model (GCM) for regional air quality application

    Science.gov (United States)

    Lam, Yun Fat; Cheung, Hung Ming; Fu, Joshua; Huang, Kan

    2015-04-01

    Applying Global Chemistry Model (GCM) for regional Boundary Conditions (BC) has become a common practice to account for long-range transport of air pollutants in the regional air quality modeling. The limited domain model such as CMAQ and CAMx requires a global BC to prescribe the real-time chemical flux at the boundary grids, in order to give a realistic estimate of boundary impacts. Several GCMs have become available recently for use in regional air quality studies. In this study, three GCM models (i.e., GEOS-chem, CHASER and IFS-CB05 MACC provided by Seoul National University, Nagoya University and ECWMF, respectively) for the year of 2010 were applied in CMAQ for the East Asia domain under the framework of Model Inter-comparison Study Asia Phase III (MISC-Asia III) and task force on Hemispheric Transport of Air Pollution (HTAP) jointed experiments. Model performance evaluations on vertical profile and spatial distribution of O3 and PM2.5 have been made on those three models to better understand the model uncertainties from the boundary conditions. Individual analyses on various mega-cities (i.e., Hong Kong, Guangzhou, Taipei, Chongqing, Shanghai, Beijing, Tianjin, Seoul and Tokyo) were also performed. Our analysis found that the monthly estimates of O3 for CHASER were a bit higher than GEOS-Chem and IFS-CB05 MACC, particularly in the northern part of China in the winter and spring, while the monthly averages of PM2.5 in GEOS-Chem were the lowest among the three models. The hourly maximum values of PM2.5 from those three models (GEOS-Chem, CHASER and IFS-CB05 MACC are 450, 321, 331 μg/m3, while the maximum O3 are 158, 212, 380 ppbv, respectively. Cross-comparison of CMAQ results from the 45 km resolution were also made to investigate the boundary impacts from the global GCMs. The results presented here provide insight on how global GCM selection influences the regional air quality simulation in East Asia.

  15. An algorithm for variational data assimilation of contact concentration measurements for atmospheric chemistry models

    Science.gov (United States)

    Penenko, Alexey; Penenko, Vladimir

    2014-05-01

    Contact concentration measurement data assimilation problem is considered for convection-diffusion-reaction models originating from the atmospheric chemistry study. High dimensionality of models imposes strict requirements on the computational efficiency of the algorithms. Data assimilation is carried out within the variation approach on a single time step of the approximated model. A control function is introduced into the source term of the model to provide flexibility for data assimilation. This function is evaluated as the minimum of the target functional that connects its norm to a misfit between measured and model-simulated data. In the case mathematical model acts as a natural Tikhonov regularizer for the ill-posed measurement data inversion problem. This provides flow-dependent and physically-plausible structure of the resulting analysis and reduces a need to calculate model error covariance matrices that are sought within conventional approach to data assimilation. The advantage comes at the cost of the adjoint problem solution. This issue is solved within the frameworks of splitting-based realization of the basic convection-diffusion-reaction model. The model is split with respect to physical processes and spatial variables. A contact measurement data is assimilated on each one-dimensional convection-diffusion splitting stage. In this case a computationally-efficient direct scheme for both direct and adjoint problem solution can be constructed based on the matrix sweep method. Data assimilation (or regularization) parameter that regulates ratio between model and data in the resulting analysis is obtained with Morozov discrepancy principle. For the proper performance the algorithm takes measurement noise estimation. In the case of Gaussian errors the probability that the used Chi-squared-based estimate is the upper one acts as the assimilation parameter. A solution obtained can be used as the initial guess for data assimilation algorithms that assimilate

  16. Modelling of nitric and nitrous acid chemistry for solvent extraction purposes

    Energy Technology Data Exchange (ETDEWEB)

    McKenzie, H.; McLachlan, F. [National Nuclear Laboratory, Building D5, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB (United Kingdom); MacDonald-Taylor, J. [National Nuclear Laboratory, 5th Floor, Chadwick House, Warrington Road, Birchwood Park, Warrington, WA3 6AE (United Kingdom); Orr, R.; Woodhead, D. [National Nuclear Laboratory, Central Laboratory, Sellafield, Seascale, Cumbria, CA20 1PG (United Kingdom)

    2016-07-01

    Nitric acid plays an integral role in the reprocessing of irradiated fuel. It is well known that nitric acid degrades; its often yellow hue signifies the presence of decomposition products. The decomposition of nitric acid is accelerated by temperature and radiolysis; therefore it is an important consideration in the reprocessing of nuclear fuels. Thermal and radiolytic reactions of nitric acid result in the formation of redox active nitrogen species, of which nitrous acid is of particular concern, largely due to its redox reactions with plutonium and neptunium. Such reactions are important to understand as plutonium and neptunium can exist in a number of oxidation states; the oxidation state has a direct effect on the species extractability. The effect of nitrous acid is exacerbated as it catalyzes its own production and its reactions with actinides are typically autocatalytic; thus even micromolar quantities can have a large effect. A full understanding of solvent extraction requires us to understand actinide valence states which in turn require us to understand what nitrogen species are present and their concentrations. As a first step in the overall objective of enhancing process models, the kinetic data for nitric acid decomposition reactions has been investigated in order to produce an initial dynamic model of decomposition under aqueous conditions. The identification of a set of kinetic reactions suitable for modelling has been the primary focus of this work. A model of nitric acid thermal decomposition will help develop a better understanding of nitric acid decomposition chemistry and enable better prediction of the oxidation states of species in solution. It is intended to later extend the model to include radiolytic reactions and then further to incorporate an organic phase in order to have a model which covers all decomposition routes for nitric acid within a nuclear fuel reprocessing scheme. The model will be used as a sub model for process models

  17. The error and covariance structures of the mean approach model of pooled cross-section and time series data

    International Nuclear Information System (INIS)

    Nuamah, N.N.N.N.

    1991-01-01

    This paper postulates the assumptions underlying the Mean Approach model and recasts the re-expressions of the normal equations of this model in partitioned matrices of covariances. These covariance structures have been analysed. (author). 16 refs

  18. A linear CO chemistry parameterization in a chemistry-transport model: evaluation and application to data assimilation

    Directory of Open Access Journals (Sweden)

    M. Claeyman

    2010-07-01

    Full Text Available This paper presents an evaluation of a new linear parameterization valid for the troposphere and the stratosphere, based on a first order approximation of the carbon monoxide (CO continuity equation. This linear scheme (hereinafter noted LINCO has been implemented in the 3-D Chemical Transport Model (CTM MOCAGE (MOdèle de Chimie Atmospherique Grande Echelle. First, a one and a half years of LINCO simulation has been compared to output obtained from a detailed chemical scheme output. The mean differences between both schemes are about ±25 ppbv (part per billion by volume or 15% in the troposphere and ±10 ppbv or 100% in the stratosphere. Second, LINCO has been compared to diverse observations from satellite instruments covering the troposphere (Measurements Of Pollution In The Troposphere: MOPITT and the stratosphere (Microwave Limb Sounder: MLS and also from aircraft (Measurements of ozone and water vapour by Airbus in-service aircraft: MOZAIC programme mostly flying in the upper troposphere and lower stratosphere (UTLS. In the troposphere, the LINCO seasonal variations as well as the vertical and horizontal distributions are quite close to MOPITT CO observations. However, a bias of ~−40 ppbv is observed at 700 Pa between LINCO and MOPITT. In the stratosphere, MLS and LINCO present similar large-scale patterns, except over the poles where the CO concentration is underestimated by the model. In the UTLS, LINCO presents small biases less than 2% compared to independent MOZAIC profiles. Third, we assimilated MOPITT CO using a variational 3D-FGAT (First Guess at Appropriate Time method in conjunction with MOCAGE for a long run of one and a half years. The data assimilation greatly improves the vertical CO distribution in the troposphere from 700 to 350 hPa compared to independent MOZAIC profiles. At 146 hPa, the assimilated CO distribution is also improved compared to MLS observations by reducing the bias up to a factor of 2 in the tropics

  19. Integration of prognostic aerosol-cloud interactions in a chemistry transport model coupled offline to a regional climate model

    Science.gov (United States)

    Thomas, M. A.; Kahnert, M.; Andersson, C.; Kokkola, H.; Hansson, U.; Jones, C.; Langner, J.; Devasthale, A.

    2015-06-01

    To reduce uncertainties and hence to obtain a better estimate of aerosol (direct and indirect) radiative forcing, next generation climate models aim for a tighter coupling between chemistry transport models and regional climate models and a better representation of aerosol-cloud interactions. In this study, this coupling is done by first forcing the Rossby Center regional climate model (RCA4) with ERA-Interim lateral boundaries and sea surface temperature (SST) using the standard cloud droplet number concentration (CDNC) formulation (hereafter, referred to as the "stand-alone RCA4 version" or "CTRL" simulation). In the stand-alone RCA4 version, CDNCs are constants distinguishing only between land and ocean surface. The meteorology from this simulation is then used to drive the chemistry transport model, Multiple-scale Atmospheric Transport and Chemistry (MATCH), which is coupled online with the aerosol dynamics model, Sectional Aerosol module for Large Scale Applications (SALSA). CDNC fields obtained from MATCH-SALSA are then fed back into a new RCA4 simulation. In this new simulation (referred to as "MOD" simulation), all parameters remain the same as in the first run except for the CDNCs provided by MATCH-SALSA. Simulations are carried out with this model setup for the period 2005-2012 over Europe, and the differences in cloud microphysical properties and radiative fluxes as a result of local CDNC changes and possible model responses are analysed. Our study shows substantial improvements in cloud microphysical properties with the input of the MATCH-SALSA derived 3-D CDNCs compared to the stand-alone RCA4 version. This model setup improves the spatial, seasonal and vertical distribution of CDNCs with a higher concentration observed over central Europe during boreal summer (JJA) and over eastern Europe and Russia during winter (DJF). Realistic cloud droplet radii (CD radii) values have been simulated with the maxima reaching 13 μm, whereas in the stand

  20. Aerosols, Chemistry, and Radiative Forcing: A 3-D Model Analysis of Satellite and ACE-Asia data (ACMAP)

    Science.gov (United States)

    Chin, Mian; Ginoux, Paul; Torres, Omar; Zhao, Xue-Peng

    2005-01-01

    We propose a research project to incorporate a global 3-D model and satellite data into the multi-national Aerosol Characterization Experiment-Asia (ACE-Asia) mission. Our objectives are (1) to understand the physical, chemical, and optical properties of aerosols and the processes that control those properties over the Asian-Pacific region, (2) to investigate the interaction between aerosols and tropospheric chemistry, and (3) to determine the aerosol radiative forcing over the Asia-Pacific region. We will use the Georgia TecWGoddard Global Ozone Chemistry Aerosol Radiation and Transport (GOCART) model to link satellite observations and the ACE-Asia measurements. First, we will use the GOCART model to simulate aerosols and related species, and evaluate the model with satellite and in-situ observations. Second, the model generated aerosol vertical profiles and compositions will be used to validate the satellite products; and the satellite data will be used for during- and post- mission analysis. Third, we will use the model to analyze and interpret both satellite and ACE- Asia field campaign data and investigate the aerosol-chemistry interactions. Finally, we will calculate aerosol radiative forcing over the Asian-Pacific region, and assess the influence of Asian pollution in the global atmosphere. We propose a research project to incorporate a global 3-D model and satellite data into

  1. Modeling of gas-phase chemistry in the chemical vapor deposition of polysilicon in a cold wall system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Edgar, T.F.; Trachtenberg, I. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1993-06-01

    The relative contribution of gas-phase chemistry to deposition processes is an important issue both from the standpoint of operation and modeling of these processes. In polysilicon deposition from thermally activated silane in a cold wall rapid thermal chemical vapor deposition (RTCVD) system, the relative contribution of gas-phase chemistry to the overall deposition rate was examined by a mass-balance model. Evaluating the process at conditions examined experimentally, the model indicated that gas-phase reactions may be neglected to good accuracy in predicting polysilicon deposition rate. The model also provided estimates of the level of gas-phase generated SiH[sub 2] associated with deposition on the cold-process chamber walls.

  2. Ground-based Observations and Atmospheric Modelling of Energetic Electron Precipitation Effects on Antarctic Mesospheric Chemistry

    Science.gov (United States)

    Newnham, D.; Clilverd, M. A.; Horne, R. B.; Rodger, C. J.; Seppälä, A.; Verronen, P. T.; Andersson, M. E.; Marsh, D. R.; Hendrickx, K.; Megner, L. S.; Kovacs, T.; Feng, W.; Plane, J. M. C.

    2016-12-01

    The effect of energetic electron precipitation (EEP) on the seasonal and diurnal abundances of nitric oxide (NO) and ozone in the Antarctic middle atmosphere during March 2013 to July 2014 is investigated. Geomagnetic storm activity during this period, close to solar maximum, was driven primarily by impulsive coronal mass ejections. Near-continuous ground-based atmospheric measurements have been made by a passive millimetre-wave radiometer deployed at Halley station (75°37'S, 26°14'W, L = 4.6), Antarctica. This location is directly under the region of radiation-belt EEP, at the extremity of magnetospheric substorm-driven EEP, and deep within the polar vortex during Austral winter. Superposed epoch analyses of the ground based data, together with NO observations made by the Solar Occultation For Ice Experiment (SOFIE) onboard the Aeronomy of Ice in the Mesosphere (AIM) satellite, show enhanced mesospheric NO following moderate geomagnetic storms (Dst ≤ -50 nT). Measurements by co-located 30 MHz riometers indicate simultaneous increases in ionisation at 75-90 km directly above Halley when Kp index ≥ 4. Direct NO production by EEP in the upper mesosphere, versus downward transport of NO from the lower thermosphere, is evaluated using a new version of the Whole Atmosphere Community Climate Model incorporating the full Sodankylä Ion Neutral Chemistry Model (WACCM SIC). Model ionization rates are derived from the Polar orbiting Operational Environmental Satellites (POES) second generation Space Environment Monitor (SEM 2) Medium Energy Proton and Electron Detector instrument (MEPED). The model data are compared with observations to quantify the impact of EEP on stratospheric and mesospheric odd nitrogen (NOx), odd hydrogen (HOx), and ozone.

  3. Simultaneous modeling of antimycobacterial activities and ADMET profiles: a chemoinformatic approach to medicinal chemistry.

    Science.gov (United States)

    Speck-Planche, Alejandro; Cordeiro, M N D S

    2013-01-01

    Mycobacteria represent a group of pathogens which cause serious diseases in mammals, including the lethal tuberculosis (Mycobacterium tuberculosis). Despite the mortality of this community-acquired and nosocomial disease mentioned above, other mycobacteria may cause similar infections, acting as dangerous opportunistic pathogens. Additionally, resistant strains belonging to Mycobacterium spp. have emerged. Thus, the design of novel antimycobacterial agents is a challenge for the scientific community. In this sense, chemoinformatics has played a vital role in drug discovery, helping to rationalize chemical synthesis, as well as the evaluation of pharmacological and ADMET (absorption, distribution, metabolism, excretion, toxicity) profiles in both medicinal and pharmaceutical chemistry. Until now, there is no in silico methodology able to assess antimycobacterial activity and ADMET properties at the same time. This work introduces the first multitasking model based on quantitative-structure biological effect relationships (mtk-QSBER) for simultaneous prediction of antimycobacterial activities and ADMET profiles of drugs/chemicals under diverse experimental conditions. The mtk-QSBER model was constructed by using a large and heterogeneous dataset of compounds (more than 34600 cases), displaying accuracies higher than 90% in both, training and prediction sets. To illustrate the utility of the present model, several molecular fragments were selected and their contributions to different biological effects were calculated and analyzed. Also, many properties of the investigational drug TMC-207 were predicted. Results confirmed that, from one side, TMC-207 can be a promising antimycobacterial drug, and on the other hand, this study demonstrates that the present mtk-QSBER model can be used for virtual screening of safer antimycobacterial agents.

  4. Swimming Pool Safety

    Science.gov (United States)

    ... Spread the Word Shop AAP Find a Pediatrician Safety & Prevention Immunizations All Around At Home At Play ... Español Text Size Email Print Share Swimming Pool Safety Page Content ​What is the best way to ...

  5. Vitamin D Pooling Project

    Science.gov (United States)

    The Vitamin D Pooling Project of Rarer Cancers brought together investigators from 10 cohorts to conduct a large prospective epidemiologic study of the association between vitamin D status and seven rarer cancers.

  6. Swimming pool special; Zwembadspecial

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2010-05-15

    This issue includes a few articles and messages on the use of heat pump systems in swimming pools. [Dutch] Dit nummer bevat onder meer een paar artikelen over het gebruik van warmtepompsystemen in zwembaden.

  7. A framework for expanding aqueous chemistry in the Community Multiscale Air Quality (CMAQ) model version 5.1

    Science.gov (United States)

    Fahey, Kathleen M.; Carlton, Annmarie G.; Pye, Havala O. T.; Baek, Jaemeen; Hutzell, William T.; Stanier, Charles O.; Baker, Kirk R.; Wyat Appel, K.; Jaoui, Mohammed; Offenberg, John H.

    2017-04-01

    This paper describes the development and implementation of an extendable aqueous-phase chemistry option (AQCHEM - KMT(I)) for the Community Multiscale Air Quality (CMAQ) modeling system, version 5.1. Here, the Kinetic PreProcessor (KPP), version 2.2.3, is used to generate a Rosenbrock solver (Rodas3) to integrate the stiff system of ordinary differential equations (ODEs) that describe the mass transfer, chemical kinetics, and scavenging processes of CMAQ clouds. CMAQ's standard cloud chemistry module (AQCHEM) is structurally limited to the treatment of a simple chemical mechanism. This work advances our ability to test and implement more sophisticated aqueous chemical mechanisms in CMAQ and further investigate the impacts of microphysical parameters on cloud chemistry. Box model cloud chemistry simulations were performed to choose efficient solver and tolerance settings, evaluate the implementation of the KPP solver, and assess the direct impacts of alternative solver and kinetic mass transfer on predicted concentrations for a range of scenarios. Month-long CMAQ simulations for winter and summer periods over the US reveal the changes in model predictions due to these cloud module updates within the full chemical transport model. While monthly average CMAQ predictions are not drastically altered between AQCHEM and AQCHEM - KMT, hourly concentration differences can be significant. With added in-cloud secondary organic aerosol (SOA) formation from biogenic epoxides (AQCHEM - KMTI), normalized mean error and bias statistics are slightly improved for 2-methyltetrols and 2-methylglyceric acid at the Research Triangle Park measurement site in North Carolina during the Southern Oxidant and Aerosol Study (SOAS) period. The added in-cloud chemistry leads to a monthly average increase of 11-18 % in cloud SOA at the surface in the eastern United States for June 2013.

  8. Generalizing Pooling Functions in CNNs: Mixed, Gated, and Tree.

    Science.gov (United States)

    Lee, Chen-Yu; Gallagher, Patrick; Tu, Zhuowen

    2018-04-01

    In this paper, we seek to improve deep neural networks by generalizing the pooling operations that play a central role in the current architectures. We pursue a careful exploration of approaches to allow pooling to learn and to adapt to complex and variable patterns. The two primary directions lie in: (1) learning a pooling function via (two strategies of) combining of max and average pooling, and (2) learning a pooling function in the form of a tree-structured fusion of pooling filters that are themselves learned. In our experiments every generalized pooling operation we explore improves performance when used in place of average or max pooling. We experimentally demonstrate that the proposed pooling operations provide a boost in invariance properties relative to conventional pooling and set the state of the art on several widely adopted benchmark datasets. These benefits come with only a light increase in computational overhead during training (ranging from additional 5 to 15 percent in time complexity) and a very modest increase in the number of model parameters (e.g., additional 1, 9, and 27 parameters for mixed, gated, and 2-level tree pooling operators, respectively). To gain more insights about our proposed pooling methods, we also visualize the learned pooling masks and the embeddings of the internal feature responses for different pooling operations. Our proposed pooling operations are easy to implement and can be applied within various deep neural network architectures.

  9. Photosynthesis-dependent isoprene emission from leaf to planet in a global carbon-chemistry-climate model

    OpenAIRE

    Unger, N.; Harper, K.; Zheng, Y.; Kiang, N. Y.; Aleinov, I.; Arneth, A.; Schurgers, G.; Amelynyck, C.; Goldstein, A.; Guenther, A.; Heinesch, B.; Hewitt, C. N.; Karl, T.; Laffineur, Q.; Langford, B.

    2013-01-01

    We describe the implementation of a biochemical model of isoprene emission that depends on the electron requirement for isoprene synthesis into the Farquhar–Ball–Berry leaf model of photosynthesis and stomatal conductance that is embedded within a global chemistry-climate simulation framework. The isoprene production is calculated as a function of electron transport-limited photosynthesis, intercellular and atmospheric carbon dioxide concentration, and canopy temperature. Th...

  10. Model for radiation damage in cells by direct effect and by indirect effect: a radiation chemistry approach

    International Nuclear Information System (INIS)

    Michaels, H.B.; Hunt, J.W.

    1978-01-01

    A model is presented to describe the contributions of direct and indirect effects to the radiation damage of cells. The model is derived using principles of radiation chemistry and of pulse radiolysis in particular. From data available in the literature, parameters for cellular composition and values of rate constants for indirect action have been used in preliminary applications of the model. The results obtained in calculations of the protective effect of .OH and .H scavengers are consistent with experimental data. Possible modifications and improvements to the model are suggested, along with proposed future applications of the model in radiobiological studies

  11. Modeling lightning-NOx chemistry on a sub-grid scale in a global chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Gressent

    2016-05-01

    Full Text Available For the first time, a plume-in-grid approach is implemented in a chemical transport model (CTM to parameterize the effects of the nonlinear reactions occurring within high concentrated NOx plumes from lightning NOx emissions (LNOx in the upper troposphere. It is characterized by a set of parameters including the plume lifetime, the effective reaction rate constant related to NOx–O3 chemical interactions, and the fractions of NOx conversion into HNO3 within the plume. Parameter estimates were made using the Dynamical Simple Model of Atmospheric Chemical Complexity (DSMACC box model, simple plume dispersion simulations, and the 3-D Meso-NH (non-hydrostatic mesoscale atmospheric model. In order to assess the impact of the LNOx plume approach on the NOx and O3 distributions on a large scale, simulations for the year 2006 were performed using the GEOS-Chem global model with a horizontal resolution of 2° × 2.5°. The implementation of the LNOx parameterization implies an NOx and O3 decrease on a large scale over the region characterized by a strong lightning activity (up to 25 and 8 %, respectively, over central Africa in July and a relative increase downwind of LNOx emissions (up to 18 and 2 % for NOx and O3, respectively, in July. The calculated variability in NOx and O3 mixing ratios around the mean value according to the known uncertainties in the parameter estimates is at a maximum over continental tropical regions with ΔNOx [−33.1, +29.7] ppt and ΔO3 [−1.56, +2.16] ppb, in January, and ΔNOx [−14.3, +21] ppt and ΔO3 [−1.18, +1.93] ppb, in July, mainly depending on the determination of the diffusion properties of the atmosphere and the initial NO mixing ratio injected by lightning. This approach allows us (i to reproduce a more realistic lightning NOx chemistry leading to better NOx and O3 distributions on the large scale and (ii to focus on other improvements to reduce remaining uncertainties from processes

  12. One-dimensional numerical modeling of Blue Jet and its impact on stratospheric chemistry

    Science.gov (United States)

    Duruisseau, F.; Thiéblemont, R.; Huret, N.

    2011-12-01

    In the stratosphere the ozone layer is very sensitive to the NOx abundance. The ionisation of N2 and O2 molecules by TLE's (Transient Luminous Events) is a source of NOx which is currently not well quantified and could act as a loss of ozone. In this study a one dimensional explicit parameterization of a Blue-Jet propagation based on that proposed by Raizer et al. (2006 and 2007) has been developed. This parameterization considers Blue-Jet as a streamer initiated by a bidirectional leader discharge, emerging from the anvil and sustained by moderate cloud charge. The streamer growth varies with the electrical field induced by initial cloud charge and the initial altitude. This electrical parameterization and the chemical mechanisms associated with the discharge have been implemented into a detailed chemical model of stratospheric ozone including evolution of nitrogen, chlorine and bromine species. We will present several tests performed to validate the electrical code and evaluate the propagation velocity and the maximum altitude attains by the blue jet as a function of electrical parameters. The results obtained giving the spatiotemporal evolution of the electron density are then used to initiate the specific chemistry associated with the Blue Jet. Preliminary results on the impact of such discharge on the ozone content and the whole stratospheric system will be presented.

  13. Carbon dioxide, climate and the deep ocean circulation: Carbon chemistry model

    International Nuclear Information System (INIS)

    Menawat, A.S.

    1992-01-01

    The objective of this study was to investigate the role of oceanic carbon chemistry in modulating the atmospheric levels of CO 2 . It is well known that the oceans are the primary sink of the excess carbon pumped into the atmosphere since the beginning of the industrial period. The suspended particulate and the dissolved organic matters in the deep ocean play important roles as carriers of carbon and other elements critical to the fate of CO 2 . In addition, the suspended particulate matter provides sites for oxidation-reduction reactions and microbial activities. The problem is of an intricate system with complex chemical, physical and biological processes. This report describes a methodology to describe the interconversions of different forms of the organic and inorganic nutrients, that may be incorporated in the ocean circulation models. Our approach includes the driving force behind the transfers in addition to balancing the elements. Such thermodynamic considerations of describing the imbalance in the chemical potentials is a new and unique feature of our approach

  14. An Adaptive Chemistry Approach to Modeling Emissions Performance of Gas Turbine Combustors, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — In this proposed SBIR project, we seek to implement the Adaptive Chemistry methodology in existing CFD codes used to investigate the emissions performance of gas...

  15. A green chemistry-based classification model for the synthesis of silver nanoparticles

    Science.gov (United States)

    The assessment of implementation of green chemistry principles in the synthesis of nanomaterials is a complex decision-making problem that necessitates integration of several evaluation criteria. Multiple Criteria Decision Aiding (MCDA) provides support for such a challenge. One ...

  16. OCEANFILMS-2: Representing coadsorption of saccharides in marine films and potential impacts on modeled marine aerosol chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Burrows, Susannah M. [Atmospheric Science and Global Change Division, Pacific Northwest National Laboratory, Richland Washington USA; Gobrogge, Eric [Department of Chemistry and Biochemistry, Montana State University, Bozeman Montana USA; Fu, Li [Environmental and Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland Washington USA; Link, Katie [Department of Chemistry and Biochemistry, Montana State University, Bozeman Montana USA; Elliott, Scott M. [Climate, Ocean, and Sea Ice Modelling Group, Los Alamos National Laboratory, Los Alamos New Mexico USA; Wang, Hongfei [Environmental and Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland Washington USA; Walker, Rob [Department of Chemistry and Biochemistry, Montana State University, Bozeman Montana USA

    2016-08-10

    Here we show that the addition of chemical interactions of soluble polysaccharides with a surfactant monolayer improves agreement of modeled sea spray chemistry with observed marine aerosol chemistry. In particular, the fraction of hydroxyl functional groups in modeled sea spray organic matter is increased, improving agreement with FTIR observations of marine aerosol composition. The overall organic fraction of submicron sea spray also increases, allowing organic mass fractions in the range 0.5 – 0.7 for submicron sea spray particles over highly active phytoplankton blooms. We show results from Sum Frequency Generation (SFG) experiments that support the modeling approach, by demonstrating that soluble polysaccharides can strongly adsorb to a lipid monolayer via columbic interactions under appropriate conditions.

  17. Simulating atmospheric composition over a South-East Asian tropical rainforest: performance of a chemistry box model

    Directory of Open Access Journals (Sweden)

    T. A. M. Pugh

    2010-01-01

    Full Text Available Atmospheric composition and chemistry above tropical rainforests is currently not well established, particularly for south-east Asia. In order to examine our understanding of chemical processes in this region, the performance of a box model of atmospheric boundary layer chemistry is tested against measurements made at the top of the rainforest canopy near Danum Valley, Malaysian Borneo. Multi-variate optimisation against ambient concentration measurements was used to estimate average canopy-scale emissions for isoprene, total monoterpenes and nitric oxide. The excellent agreement between estimated values and measured fluxes of isoprene and total monoterpenes provides confidence in the overall modelling strategy, and suggests that this method may be applied where measured fluxes are not available, assuming that the local chemistry and mixing are adequately understood. The largest contributors to the optimisation cost function at the point of best-fit are OH (29%, NO (22% and total peroxy radicals (27%. Several factors affect the modelled VOC chemistry. In particular concentrations of methacrolein (MACR and methyl-vinyl ketone (MVK are substantially overestimated, and the hydroxyl radical (OH concentration is substantially underestimated; as has been seen before in tropical rainforest studies. It is shown that inclusion of dry deposition of MACR and MVK and wet deposition of species with high Henry's Law values substantially improves the fit of these oxidised species, whilst also substantially decreasing the OH sink. Increasing OH production arbitrarily, through a simple OH recycling mechanism , adversely affects the model fit for volatile organic compounds (VOCs. Given the constraints on isoprene flux provided by measurements, a substantial decrease in the rate of reaction of VOCs with OH is the only remaining option to explain the measurement/model discrepancy for OH. A reduction in the isoprene+OH rate constant of 50%, in conjunction with