WorldWideScience

Sample records for chemical modelling ii

  1. A multimedia fate and chemical transport modeling system for pesticides: II. Model evaluation

    International Nuclear Information System (INIS)

    Li Rong; Yang Fuquan; Sloan, James J; Trevor Scholtz, M

    2011-01-01

    Pesticides have adverse health effects and can be transported over long distances to contaminate sensitive ecosystems. To address problems caused by environmental pesticides we developed a multimedia multi-pollutant modeling system, and here we present an evaluation of the model by comparing modeled results against measurements. The modeled toxaphene air concentrations for two sites, in Louisiana (LA) and Michigan (MI), are in good agreement with measurements (average concentrations agree to within a factor of 2). Because the residue inventory showed no soil residues at these two sites, resulting in no emissions, the concentrations must be caused by transport; the good agreement between the modeled and measured concentrations suggests that the model simulates atmospheric transport accurately. Compared to the LA and MI sites, the measured air concentrations at two other sites having toxaphene soil residues leading to emissions, in Indiana and Arkansas, showed more pronounced seasonal variability (higher in warmer months); this pattern was also captured by the model. The model-predicted toxaphene concentration fraction on particles (0.5-5%) agrees well with measurement-based estimates (3% or 6%). There is also good agreement between modeled and measured dry (1:1) and wet (within a factor of less than 2) depositions in Lake Ontario. Additionally this study identified erroneous soil residue data around a site in Texas in a published US toxaphene residue inventory, which led to very low modeled air concentrations at this site. Except for the erroneous soil residue data around this site, the good agreement between the modeled and observed results implies that both the US and Mexican toxaphene soil residue inventories are reasonably good. This agreement also suggests that the modeling system is capable of simulating the important physical and chemical processes in the multimedia compartments.

  2. Tier II Chemical Storage Facilities

    Data.gov (United States)

    Iowa State University GIS Support and Research Facility — Facilities that store hazardous chemicals above certain quantities must submit an annual emergency and hazardous chemical inventory on a Tier II form. This is a...

  3. Biosorption of Cu (II onto chemically modified waste mycelium of Aspergillus awamori: Equilibrium, kinetics and modeling studies

    Directory of Open Access Journals (Sweden)

    ZDRAVKA VELKOVA

    2012-01-01

    Full Text Available The biosorption potential of chemically modified waste mycelium of industrial xylanase-producing strain Aspergillus awamori for Cu (II removal from aqueous solutions was evaluated. The influence of pH, contact time and initial Cu (II concentration on the removal efficiency was evaluated. Maximum biosorption capacity was reached by sodium hydroxide treated waste fungal mycelium at pH 5.0. The Langmuir adsorption equation matched very well the adsorption equilibrium data in the studied conditions. The process kinetic followed the pseudo-firs order model.

  4. Removal of a synthetic organic chemical by PAC-UF systems. II: Model application.

    Science.gov (United States)

    Matsui, Y; Colas, F; Yuasa, A

    2001-02-01

    This paper describes several application potentials with a recently developed model for predicting the synthetic organic chemical (SOC) removal by powdered activated carbon (PAC) adsorption during ultrafiltration (UF) and discusses the removal mechanism. The model was successfully applied, without any modification, to dead-end mode operation as well as to cross-flow mode operation, validating the assumption of the internal diffusion control mechanism and the continuously-stirred-tank-reactor (CSTR) concept. Even when UF was operated in a cross-flow mode, PAC added was re-circulating in suspension for only a short time. Then, solute uptake took place mostly by PAC immobilized in membrane tubes not only for dead-end operation but also for cross-flow operation. Therefore, cross-flow operation did not have any advantage regarding the SOC mass transfer on PAC in UF loop over dead-end operation. The model simulation implied that pulse PAC addition at the beginning of filtration cycle resulted better SOC removal than continuous PAC addition. However, for the pulse PAC addition mode, the model predicted somewhat lower effluent SOC concentration than the observed values, and the benefit of pulse PAC application in terms of reducing SOC over its continuous dosage was not confirmed. Longer detention time of PAC dosed in a pulse than continuously dosed PAC could possibly further decrease internal diffusivity.

  5. Modeling microbiological and chemical processes in municipal solid waste bioreactor, Part II: Application of numerical model BIOKEMOD-3P.

    Science.gov (United States)

    Gawande, Nitin A; Reinhart, Debra R; Yeh, Gour-Tsyh

    2010-02-01

    Biodegradation process modeling of municipal solid waste (MSW) bioreactor landfills requires the knowledge of various process reactions and corresponding kinetic parameters. Mechanistic models available to date are able to simulate biodegradation processes with the help of pre-defined species and reactions. Some of these models consider the effect of critical parameters such as moisture content, pH, and temperature. Biomass concentration is a vital parameter for any biomass growth model and often not compared with field and laboratory results. A more complex biodegradation model includes a large number of chemical and microbiological species. Increasing the number of species and user defined process reactions in the simulation requires a robust numerical tool. A generalized microbiological and chemical model, BIOKEMOD-3P, was developed to simulate biodegradation processes in three-phases (Gawande et al. 2009). This paper presents the application of this model to simulate laboratory-scale MSW bioreactors under anaerobic conditions. BIOKEMOD-3P was able to closely simulate the experimental data. The results from this study may help in application of this model to full-scale landfill operation.

  6. Magma oceanography. II - Chemical evolution and crustal formation. [lunar crustal rock fractional crystallization model

    Science.gov (United States)

    Longhi, J.

    1977-01-01

    A description is presented of an empirical model of fractional crystallization which predicts that slightly modified versions of certain of the proposed whole moon compositions can reproduce the major-element chemistry and mineralogy of most of the primitive highland rocks through equilibrium and fractional crystallization processes combined with accumulation of crystals and trapping of residual liquids. These compositions contain sufficient Al to form a plagioclase-rich crust 60 km thick on top of a magma ocean that was initially no deeper than about 300 km. Implicit in the model are the assumptions that all cooling and crystallization take place at low pressure and that there are no compositional or thermal gradients in the liquid. Discussions of the cooling and crystallization of the proposed magma ocean show these assumptions to be disturbingly naive when applied to the ocean as a whole. However, the model need not be applied to the whole ocean, but only to layers of cooling liquid near the surface.

  7. Application of Zr/Ti-Pic in the adsorption process of Cu(II), Co(II) and Ni(II) using adsorption physico-chemical models and thermodynamics of the process; Aplicacao de Zr/Ti-PILC no processo de adsorcao de Cu(II), Co(II) e Ni(II) utilizando modelos fisico-quimicos de adsorcao e termodinamica do processo

    Energy Technology Data Exchange (ETDEWEB)

    Guerra, Denis Lima; Airoldi, Claudio [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Inst. de Quimica. Dept. de Quimica Inorganica]. E-mail: dlguerra@iqm.unicamp.br; Lemos, Vanda Porpino; Angelica, Romulo Simoes [Universidade Federal do Para (UFPa), Belem (Brazil); Viana, Rubia Ribeiro [Universidade Federal do Mato Grosso (UFMT), Cuiaba (Brazil). Inst. de Ciencias Exatas e da Terra. Dept. de Recursos Minerais

    2008-07-01

    The aim of this investigation is to study how Zr/Ti-Pic adsorbs metals. The physico-chemical proprieties of Zr/Ti-Pic have been optimized with pillarization processes and Cu(II), Ni(II) and Co(II) adsorption from aqueous solution has been carried out, with maximum adsorption values of 8.85, 8.30 and 7.78 x-1 mmol g{sup -1}, respectively. The Langmuir, Freundlich and Temkin adsorption isotherm models have been applied to fit the experimental data with a linear regression process. The energetic effect caused by metal interaction was determined through calorimetric titration at the solid-liquid interface and gave a net thermal effect that enabled the calculation of the exothermic values and the equilibrium constant. (author)

  8. Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II.

    Science.gov (United States)

    Isobe, Hiroshi; Shoji, Mitsuo; Shen, Jian-Ren; Yamaguchi, Kizashi

    2016-01-19

    We have performed hybrid density functional theory (DFT) calculations to investigate how chemical equilibria can be described in the S3 state of the oxygen-evolving complex in photosystem II. For a chosen 340-atom model, 1 stable and 11 metastable intermediates have been identified within the range of 13 kcal mol(-1) that differ in protonation, charge, spin, and conformational states. The results imply that reversible interconversion of these intermediates gives rise to dynamic equilibria that involve processes with relocations of protons and electrons residing in the Mn4CaO5 cluster, as well as bound water ligands, with concomitant large changes in the cluster geometry. Such proton tautomerism and redox isomerism are responsible for reversible activation/deactivation processes of substrate oxygen species, through which Mn-O and O-O bonds are transiently ruptured and formed. These results may allow for a tentative interpretation of kinetic data on substrate water exchange on the order of seconds at room temperature, as measured by time-resolved mass spectrometry. The reliability of the hybrid DFT method for the multielectron redox reaction in such an intricate system is also addressed.

  9. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

    International Nuclear Information System (INIS)

    Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

    2015-01-01

    Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R 2 = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q 2 ext = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin sensitization and

  10. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Vinicius M. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Muratov, Eugene [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Laboratory of Theoretical Chemistry, A.V. Bogatsky Physical–Chemical Institute NAS of Ukraine, Odessa 65080 (Ukraine); Fourches, Denis [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Strickland, Judy; Kleinstreuer, Nicole [ILS/Contractor supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), P.O. Box 13501, Research Triangle Park, NC 27709 (United States); Andrade, Carolina H. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Tropsha, Alexander, E-mail: alex_tropsha@unc.edu [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States)

    2015-04-15

    Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R{sup 2} = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q{sup 2}{sub ext} = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin

  11. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

    Science.gov (United States)

    Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

    2015-01-01

    Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R2=0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q2ext = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. PMID:25560673

  12. Chemical speciation of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II binary complexes of l-methionine in 1,2-propanediol-water mixtures

    Directory of Open Access Journals (Sweden)

    M. Padma Latha

    2007-04-01

    Full Text Available Chemical speciation of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II complexes of L-methionine in 0.0-60 % v/v 1,2-propanediol-water mixtures maintaining an ionic strength of 0.16 M at 303 K has been studied pH metrically. The active forms of ligand are LH2+, LH and L-. The predominant species detected are ML, MLH, ML2, ML2H, ML2H2 and MLOH. Models containing different numbers of species were refined by using the computer program MINIQUAD 75. The best-fit chemical models were arrived at based on statistical parameters. The trend in variation of complex stability constants with change in the dielectric constant of the medium is explained on the basis of electrostatic and non-electrostatic forces.

  13. Potential application of population models in the European ecological risk assessment of chemicals. II. Review of models and their potential to address environmental protection aims.

    Science.gov (United States)

    Galic, Nika; Hommen, Udo; Baveco, J M Hans; van den Brink, Paul J

    2010-07-01

    Whereas current chemical risk assessment (RA) schemes within the European Union (EU) focus mainly on toxicity and bioaccumulation of chemicals in individual organisms, most protection goals aim at preserving populations of nontarget organisms rather than individuals. Ecological models are tools rarely recommended in official technical documents on RA of chemicals, but are widely used by researchers to assess risks to populations, communities and ecosystems. Their great advantage is the relatively straightforward integration of the sensitivity of species to chemicals, the mode of action and fate in the environment of toxicants, life-history traits of the species of concern, and landscape features. To promote the usage of ecological models in regulatory risk assessment, this study tries to establish whether existing, published ecological modeling studies have addressed or have the potential to address the protection aims and requirements of the chemical directives of the EU. We reviewed 148 publications, and evaluated and analyzed them in a database according to defined criteria. Published models were also classified in terms of 5 areas where their application would be most useful for chemical RA. All potential application areas are well represented in the published literature. Most models were developed to estimate population-level responses on the basis of individual effects, followed by recovery process assessment, both in individuals and at the level of metapopulations. We provide case studies for each of the proposed areas of ecological model application. The lack of clarity about protection goals in legislative documents made it impossible to establish a direct link between modeling studies and protection goals. Because most of the models reviewed here were not developed for regulatory risk assessment, there is great potential and a variety of ecological models in the published literature. (c) 2010 SETAC.

  14. Comparison of four different chemical reaction schemes (CBM-IV, EMEP, Euro-RADM, RADM II) for the modelling of ozone formation

    International Nuclear Information System (INIS)

    Musalek, G.; Winiwarter, W.

    1995-08-01

    Four different chemical reaction schemes (mechanisms) were tested for their applicability for inclusion in an ozone model for Eastern Austria (Pannonia) which is being developed within the Pannonian Ozone Project (POP). For this task, a box model (OZIP-W) was used. Input data were taken from actual meteorology, from background measurements and from an emission inventory for Austria. A number of scenarios were tested with all four mechanisms (CBM-IV, EMEP, RADM-II and Euro-RADM). A nine-hour daytime summer period was modelled in every case. Distinctive differences could be observed between the respective scenarios. Large influences of emission levels, of a short-term intrusion of polluted urban air, of precursor entrainment from an upper layer and of the way certain compounds like ethanol were attributed into the chemistry scheme were seen. Little difference was observed for using a detailed temporal resolution in the inventory and for the actual temperature. These differences, however, were almost identical for each of the chemical mechanisms. The mechanisms mainly differed in secondary reaction products like HO 2 and H 2 O 2 concentrations. Comparison with measurement results (airborne as well as ground based) therefore were not able to support a selection, especially since H 2 O 2 measurerment data (which otherwise seem to support RADM or EuroRADM) are only available for a different time period. Therefore the general characteristics of the mechanisms had to be taken as criteria. Special consideration was put on the comparison of measurement resu1ts with model runs. As within the POP detailed measurements of VOC will be available, the mechanism which has the most detailed VOC speciation seemed most appropriate. A decision was taken to apply the Euro-RADM chemical scheme for the POP-Model. (author)

  15. Report on NCI symposium: comparison of mechanisms of carcinogenesis by radiation and chemical agents. II. Cellular and animal models

    International Nuclear Information System (INIS)

    Fry, R.J.M.

    1984-01-01

    The point at which the common final pathway for induction of cancer by chemical carcinogens and ionizing radiation has not been identified. Although common molecular targets are suggested by recent findings about the role of oncogenes, the mechanism by which the deposition of radiation energy and the formation of adducts or other DNA lesions induced by chemicals affects the changes in the relevant targets may be quite different. The damage to DNA that plays no part in the transformation events, but that influences the stability of the genome, and therefore, the probability of subsequent changes that influence tumorigenesis may be more readily induced by some agents than others. Similarly, the degree of cytotoxic effects that disrupt tissue integrity and increase the probability of expression of initiated cells may be dependent on the type of carcinogen. Also, evidence was presented that repair of the initial lesions could be demonstrated after exposure to low-LET radiation but not after exposure to chemical carcinogens

  16. Report on NCI symposium: comparison of mechanisms of carcinogenesis by radiation and chemical agents. II. Cellular and animal models

    Energy Technology Data Exchange (ETDEWEB)

    Fry, R.J.M.

    1984-01-01

    The point at which the common final pathway for induction of cancer by chemical carcinogens and ionizing radiation has not been identified. Although common molecular targets are suggested by recent findings about the role of oncogenes, the mechanism by which the deposition of radiation energy and the formation of adducts or other DNA lesions induced by chemicals affects the changes in the relevant targets may be quite different. The damage to DNA that plays no part in the transformation events, but that influences the stability of the genome, and therefore, the probability of subsequent changes that influence tumorigenesis may be more readily induced by some agents than others. Similarly, the degree of cytotoxic effects that disrupt tissue integrity and increase the probability of expression of initiated cells may be dependent on the type of carcinogen. Also, evidence was presented that repair of the initial lesions could be demonstrated after exposure to low-LET radiation but not after exposure to chemical carcinogens.

  17. Redox zone II. Coupled modeling of groundwater flow, solute transport, chemical reactions and microbial processes in the Aespoe island

    Energy Technology Data Exchange (ETDEWEB)

    Samper, Javier; Molinero, Jorge; Changbing Yang; Guoxiang Zhang [Univ. Da Coruna (Spain)

    2003-12-01

    The Redox Zone Experiment was carried out at the Aespoe HRL in order to study the redox behaviour and the hydrochemistry of an isolated vertical fracture zone disturbed by the excavation of an access tunnel. Overall results and interpretation of the Redox Zone Project were reported by Banwart et al. Later, Banwart presented a summary of the hydrochemistry of the Redox Zone Experiment. Coupled groundwater flow and reactive transport models of this experiment were carried out by Molinero who proposed a revised conceptual model for the hydrogeology of the Redox Zone Experiment which could explain simultaneously measured drawdown and salinity data. The numerical model was found useful to understand the natural system. Several conclusions were drawn about the redox conditions of recharge waters, cation exchange capacity of the fracture zone and the role of mineral phases such as pyrite, calcite, hematite and goethite. This model could reproduce the measured trends of dissolved species, except for bicarbonate and sulphate which are affected by microbially-mediated processes. In order to explore the role of microbial processes, a coupled numerical model has been constructed which accounts for water flow, reactive transport and microbial processes. The results of this model is presented in this report. This model accounts for groundwater flow and reactive transport in a manner similar to that of Molinero and extends the preliminary microbial model of Zhang by accounting for microbially-driven organic matter fermentation and organic matter oxidation. This updated microbial model considers simultaneously the fermentation of particulate organic matter by yeast and the oxidation of dissolved organic matter, a product of fermentation. Dissolved organic matter is produced by yeast and serves also as a substrate for iron-reducing bacteria. Model results reproduce the observed increase in bicarbonate and sulfaphe concentration, thus adding additional evidence for the possibility

  18. Redox zone II. Coupled modeling of groundwater flow, solute transport, chemical reactions and microbial processes in the Aespoe island

    International Nuclear Information System (INIS)

    Samper, Javier; Molinero, Jorge; Changbing Yang; Guoxiang Zhang

    2003-12-01

    The Redox Zone Experiment was carried out at the Aespoe HRL in order to study the redox behaviour and the hydrochemistry of an isolated vertical fracture zone disturbed by the excavation of an access tunnel. Overall results and interpretation of the Redox Zone Project were reported by Banwart et al. Later, Banwart presented a summary of the hydrochemistry of the Redox Zone Experiment. Coupled groundwater flow and reactive transport models of this experiment were carried out by Molinero who proposed a revised conceptual model for the hydrogeology of the Redox Zone Experiment which could explain simultaneously measured drawdown and salinity data. The numerical model was found useful to understand the natural system. Several conclusions were drawn about the redox conditions of recharge waters, cation exchange capacity of the fracture zone and the role of mineral phases such as pyrite, calcite, hematite and goethite. This model could reproduce the measured trends of dissolved species, except for bicarbonate and sulphate which are affected by microbially-mediated processes. In order to explore the role of microbial processes, a coupled numerical model has been constructed which accounts for water flow, reactive transport and microbial processes. The results of this model is presented in this report. This model accounts for groundwater flow and reactive transport in a manner similar to that of Molinero and extends the preliminary microbial model of Zhang by accounting for microbially-driven organic matter fermentation and organic matter oxidation. This updated microbial model considers simultaneously the fermentation of particulate organic matter by yeast and the oxidation of dissolved organic matter, a product of fermentation. Dissolved organic matter is produced by yeast and serves also as a substrate for iron-reducing bacteria. Model results reproduce the observed increase in bicarbonate and sulfaphe concentration, thus adding additional evidence for the possibility

  19. Assessment of CREAMS [Chemicals, Runoff, and Erosion from Agricultural Management Systems] and ERHYM-II [Ekalaka Rangeland Hydrology and Yield Model] computer models for simulating soil water movement on the Idaho National Engineering Laboratory

    International Nuclear Information System (INIS)

    Laundre, J.W.

    1990-05-01

    The major goal of radioactive waste management is long-term containment of radioactive waste. Long-term containment is dependent on understanding water movement on, into, and through trench caps. Several computer simulation models are available for predicting water movement. Of the several computer models available, CREAMS (Chemicals, Runoff, and Erosion from Agricultural Management Systems) and ERHYM-II (Ekalaka Rangeland Hydrology and Yield Model) were tested for use on the Idaho National Engineering Laboratory (INEL). The models were calibrated, tested for sensitivity, and used to evaluate some basic trench cap designs. Each model was used to postdict soil moisture, evapotranspiration, and runoff of two watersheds for which such data were already available. Sensitivity of the models was tested by adjusting various input parameters from high to low values and then comparing model outputs to those generated from average values. Ten input parameters of the CREAMS model were tested for sensitivity. 17 refs., 23 figs., 20 tabs

  20. Modeling chemical kinetics graphically

    NARCIS (Netherlands)

    Heck, A.

    2012-01-01

    In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

  1. LLNL Chemical Kinetics Modeling Group

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J

    2008-09-24

    The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.

  2. Modelling of simultaneous mass and heat transfer with chemical reaction using the Maxwell-Stefan theory II. Non-isothermal study

    NARCIS (Netherlands)

    Frank, M.J.W.; Kuipers, J.A.M.; Krishna, R.; van Swaaij, W.P.M.

    1995-01-01

    In Part I a general applicable model has been developed which calculates mass and heat transfer fluxes through a vapour/gas-liquid interface in case a reversible chemical reaction with associated heat effect takes place in the liquid phase. In this model the Maxwell-Stefan theory has been used to

  3. Construction technique for a chemical plant (II)

    International Nuclear Information System (INIS)

    1978-08-01

    This book deals with design and construction for a chemical plant which includes design and building of steel structure for a chemical plant with types, basic regulation, plan, shop fabrication for steel structure and field construction. It explains design and construction of making building for a chemical construction with measurement, types of building and basic rule of the building, design of the building, constructing plumbing for a chemical plant with plan, management of material, checking for construction, construction of electrical installation on plan, know-how to construction and maintenance.

  4. Chemical evolution of two-component galaxies. II

    International Nuclear Information System (INIS)

    Caimmi, R.

    1978-01-01

    In order to confirm and refine the results obtained in a previous paper the chemical evolution of two-component (spheroid + disk) galaxies is derived rejecting the instantaneous recycling approximation, by means of numerical computations, accounting for (i) the collapse phase of the gas, assumed to be uniform in density and composition, and (ii) a birth-rate stellar function. Computations are performed relatively to the solar neighbourhood and to model galaxies which closely resemble the real morphological sequence: in both cases, numerical results are compared with analytical ones. The numerical models of this paper constitute a first-order approximation, while higher order approximations could be made by rejecting the hypothesis of uniform density and composition, and making use of detailed dynamical models. (Auth.)

  5. Xenobiotic metabolism capacities of human skin in comparison with a 3D-epidermis model and keratinocyte-based cell culture as in vitro alternatives for chemical testing: phase II enzymes.

    Science.gov (United States)

    Götz, Christine; Pfeiffer, Roland; Tigges, Julia; Ruwiedel, Karsten; Hübenthal, Ulrike; Merk, Hans F; Krutmann, Jean; Edwards, Robert J; Abel, Josef; Pease, Camilla; Goebel, Carsten; Hewitt, Nicola; Fritsche, Ellen

    2012-05-01

    The 7th Amendment to the EU Cosmetics Directive prohibits the use of animals in cosmetic testing for certain endpoints, such as genotoxicity. Therefore, skin in vitro models have to replace chemical testing in vivo. However, the metabolic competence neither of human skin nor of alternative in vitro models has so far been fully characterized, although skin is the first-pass organ for accidentally or purposely (cosmetics and pharmaceuticals) applied chemicals. Thus, there is an urgent need to understand the xenobiotic-metabolizing capacities of human skin and to compare these activities to models developed to replace animal testing. We have measured the activity of the phase II enzymes glutathione S-transferase, UDP-glucuronosyltransferase and N-acetyltransferase in ex vivo human skin, the 3D epidermal model EpiDerm 200 (EPI-200), immortalized keratinocyte-based cell lines (HaCaT and NCTC 2544) and primary normal human epidermal keratinocytes. We show that all three phase II enzymes are present and highly active in skin as compared to phase I. Human skin, therefore, represents a more detoxifying than activating organ. This work systematically compares the activities of three important phase II enzymes in four different in vitro models directly to human skin. We conclude from our studies that 3D epidermal models, like the EPI-200 employed here, are superior over monolayer cultures in mimicking human skin xenobiotic metabolism and thus better suited for dermatotoxicity testing. © 2012 John Wiley & Sons A/S.

  6. The Populations of Carina. II. Chemical Enrichment

    Energy Technology Data Exchange (ETDEWEB)

    Norris, John E.; Yong, David; Casagrande, Luca; Dotter, Aaron [Research School of Astronomy and Astrophysics, The Australian National University, Canberra, ACT 2611 (Australia); Venn, Kim A. [Department of Physics and Astronomy, University of Victoria, 3800 Finnerty Road, Victoria, BC V8P 1A1 (Canada); Gilmore, Gerard, E-mail: jen@mso.anu.edu.au, E-mail: yong@mso.anu.edu.au, E-mail: luca@mso.anu.edu.au, E-mail: aaron.dotter@gmail.com, E-mail: kvenn@uvic.ca, E-mail: gil@ast.cam.ac.uk [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom)

    2017-06-01

    Chemical abundances are presented for 19 elements in a sample of 63 red giants in the Carina dwarf spheroidal galaxy (dSph), based on homogeneous 1D/LTE model atmosphere analyses of our own observations (32 stars) and data available in the literature (a further 31 independent stars). The (Fe) metallicity and [ α /Fe] distribution functions have mean values and dispersions of −1.59 and 0.33 dex ([Fe/H] range: −2.68 to −0.64) and 0.07 and 0.13 dex ([ α /Fe] range: −0.27 to 0.25), respectively. We confirm the finding of Venn et al. that a small percentage (some 10% in the present investigation) of the sample shows clear evidence for significant enrichment by Type Ia supernova (SN Ia) ejecta. Calcium, with the most accurately determined abundance of the α -elements, shows an asymmetric distribution toward smaller values of [Ca/Fe] at all [Fe/H], most significantly over −2.0 < [Fe/H] < −1.0, suggestive of incomplete mixing of the ejecta of SNe Ia with the ambient medium of each of Carina’s generations. Approximate color–magnitude diagram age estimates are presented for the sample, and together with our chemical abundances, compared with the results of our previous synthetic color–magnitude diagram analysis, which reported the details of Carina’s four well-defined populations. We searched for the Na–O anticorrelation universally reported in the Galaxy’s globular clusters and confirm that this phenomenon does not exist in Carina. We also found that one of the 32 stars in our sample has an extremely enhanced lithium abundance— A (Li){sub NLTE} = +3.36, consistent with membership of the ∼1% group of Li-rich stars in dSph described by Kirby et al.

  7. Reduction of chemical reaction models

    Science.gov (United States)

    Frenklach, Michael

    1991-01-01

    An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

  8. Calculation of site affinity constants and cooperativity coefficients for binding of ligands and/or protons to macromolecules. II. Relationships between chemical model and partition function algorithm.

    Science.gov (United States)

    Fisicaro, E; Braibanti, A; Lamb, J D; Oscarson, J L

    1990-05-01

    The relationships between the chemical properties of a system and the partition function algorithm as applied to the description of multiple equilibria in solution are explained. The partition functions ZM, ZA, and ZH are obtained from powers of the binary generating functions Jj = (1 + kappa j gamma j,i[Y])i tau j, where i tau j = p tau j, q tau j, or r tau j represent the maximum number of sites in sites in class j, for Y = M, A, or H, respectively. Each term of the generating function can be considered an element (ij) of a vector Jj and each power of the cooperativity factor gamma ij,i can be considered an element of a diagonal cooperativity matrix gamma j. The vectors Jj are combined in tensor product matrices L tau = (J1) [J2]...[Jj]..., thus representing different receptor-ligand combinations. The partition functions are obtained by summing elements of the tensor matrices. The relationship of the partition functions with the total chemical amounts TM, TA, and TH has been found. The aim is to describe the total chemical amounts TM, TA, and TH as functions of the site affinity constants kappa j and cooperativity coefficients bj. The total amounts are calculated from the sum of elements of tensor matrices Ll. Each set of indices (pj..., qj..., rj...) represents one element of a tensor matrix L tau and defines each term of the summation. Each term corresponds to the concentration of a chemical microspecies. The distinction between microspecies MpjAqjHrj with ligands bound on specific sites and macrospecies MpAqHR corresponding to a chemical stoichiometric composition is shown. The translation of the properties of chemical model schemes into the algorithms for the generation of partition functions is illustrated with reference to a series of examples of gradually increasing complexity. The equilibria examined concern: (1) a unique class of sites; (2) the protonation of a base with two classes of sites; (3) the simultaneous binding of ligand A and proton H to a

  9. Estimation of the chemical-induced eye injury using a Weight-of-Evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): part II: corrosion potential.

    Science.gov (United States)

    Verma, Rajeshwar P; Matthews, Edwin J

    2015-03-01

    This is part II of an in silico investigation of chemical-induced eye injury that was conducted at FDA's CFSAN. Serious eye damage caused by chemical (eye corrosion) is assessed using the rabbit Draize test, and this endpoint is an essential part of hazard identification and labeling of industrial and consumer products to ensure occupational and consumer safety. There is an urgent need to develop an alternative to the Draize test because EU's 7th amendment to the Cosmetic Directive (EC, 2003; 76/768/EEC) and recast Regulation now bans animal testing on all cosmetic product ingredients and EU's REACH Program limits animal testing for chemicals in commerce. Although in silico methods have been reported for eye irritation (reversible damage), QSARs specific for eye corrosion (irreversible damage) have not been published. This report describes the development of 21 ANN c-QSAR models (QSAR-21) for assessing eye corrosion potential of chemicals using a large and diverse CFSAN data set of 504 chemicals, ADMET Predictor's three sensitivity analyses and ANNE classification functionalities with 20% test set selection from seven different methods. QSAR-21 models were internally and externally validated and exhibited high predictive performance: average statistics for the training, verification, and external test sets of these models were 96/96/94% sensitivity and 91/91/90% specificity. Copyright © 2014 Elsevier Inc. All rights reserved.

  10. Miniature free-piston homogeneous charge compression ignition engine-compressor concept - Part II: modeling HCCI combustion in small scales with detailed homogeneous gas phase chemical kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Aichlmayr, H.T.; Kittelson, D.B.; Zachariah, M.R. [The University of Minnesota, Minneapolis (United States). Departments of Mechanical Engineering and Chemistry

    2002-10-01

    Operational maps for crankshaft-equipped miniature homogeneous charge compression ignition engines are established using performance estimation, detailed chemical kinetics, and diffusion models for heat transfer and radical loss. In this study, radical loss was found to be insignificant. In contrast, heat transfer was found to be increasingly significant for 10, 1, and 0.1 W engines, respectively. Also, temperature-pressure trajectories and ignition delay time maps are used to explore relationships between engine operational parameters and HCCI. Lastly, effects of engine operating conditions and design on the indicated fuel conversion efficiency are investigated. (author)

  11. Physical and chemical properties of the regional mixed layer of Mexico's Megapolis Part II: evaluation of measured and modeled trace gases and particle size distributions

    Directory of Open Access Journals (Sweden)

    C. Ochoa

    2012-11-01

    Full Text Available This study extends the work of Baumgardner et al. (2009 in which measurements of trace gases and particles, at a remote, high altitude mountain site, 60 km from Mexico City were analyzed with respect to the origin of the air masses. In the current evaluation, the temperature, water vapor mixing ratio (WMR, ozone (O3, carbon monoxide (CO, sulfur dioxide (SO2 and acyl peroxy nitrate (APN are simulated with the WRF-Chem chemical transport model and compared with the measurements at the mountain site. Comparisons between the model and measurements are also evaluated for particle size distributions (PSDs of the mass concentrations of sulfate, nitrate, ammonium and organic mass (OM. The model predictions of the diurnal trends in temperature, WMR and trace gases were generally well correlated; 13 of the 18 correlations were significant at a confidence level of <0.01. Less satisfactory were the average hourly differences between model and measurements that showed predicted values within expected, natural variation for only 10 of the 18 comparisons. The model performed best when comparing with the measurements during periods when the air originated from the east. In that case all six of the parameters being compared had average differences between the model and measurements less than the expected standard deviation. For the cases when the air masses are from the southwest or west northwest, only two of the comparisons from each case showed differences less than the expected standard deviation. The differences appear to be a result of an overly rapid growth of the boundary layer predicted by the model and too much dilution. There also is more O3 being produced, most likely by photochemical production, downwind of the emission sources than is predicted by the model.

    The measured and modeled PSD compare very well with respect to their general shape and the diameter of the peak concentrations. The spectra are log

  12. Chemical model reduction under uncertainty

    KAUST Repository

    Malpica Galassi, Riccardo; Valorani, Mauro; Najm, Habib N.; Safta, Cosmin; Khalil, Mohammad; Ciottoli, Pietro P.

    2017-01-01

    A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis

  13. Adsorption study of copper (II) by chemically modified orange peel

    International Nuclear Information System (INIS)

    Feng Ningchuan; Guo Xueyi; Liang Sha

    2009-01-01

    An adsorbent, the chemically modified orange peel, was prepared from hydrolysis of the grafted copolymer, which was synthesized by interaction of methyl acrylate with cross-linking orange peel. The presence of poly (acrylic acid) on the biomass surface was verified by infrared spectroscopy (IR), scanning electron microscopy (SEM) and thermogravimetry (TG). Total negative charge in the biomass surface and the zeta potentials were determined. The modified biomass was found to present high adsorption capacity and fast adsorption rate for Cu (II). From Langmuir isotherm, the adsorption capacity for Cu (II) was 289.0 mg g -1 , which is about 6.5 times higher than that of the unmodified biomass. The kinetics for Cu (II) adsorption followed the pseudo-second-order kinetics. The adsorbent was used to remove Cu (II) from electroplating wastewater and was suitable for repeated use for more than four cycles.

  14. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  15. Comparison of adsorption of Cd(II and Pb(II ions on pure and chemically modified fly ashes

    Directory of Open Access Journals (Sweden)

    Sočo Eleonora

    2016-06-01

    Full Text Available The study investigates chemical modifications of coal fly ash (FA treated with HCl or NH4HCO3 or NaOH or Na2edta, based on the research conducted to examine the behaviour of Cd(II and Pb(II ions adsorbed from water solution on treated fly ash. In laboratory tests, the equilibrium and kinetics were examined applying various temperatures (293 - 333 K and pH (2 - 11 values. The maximum Cd(II and Pb(II ions adsorption capacity obtained at 293 K, pH 9 and mixing time 2 h from the Langmuir model can be grouped in the following order: FA-NaOH > FA-NH4HCO3 > FA > FA-Na2edta > FA-HCl. The morphology of fly ash grains was examined via small-angle X-ray scattering (SAXS and images of scanning electron microscope (SEM. The adsorption kinetics data were well fitted by a pseudo-second-order rate model but showed a very poor fit for the pseudofirst order model. The intra-particle model also revealed that there are two separate stages in the sorption process, i.e. the external diffusion and the inter-particle diffusion. Thermodynamics parameters such as free energy, enthalpy and entropy were also determined. A laboratory test demonstrated that the modified coal fly ash worked well for the Cd(II and Pb(II ion uptake from polluted waters.

  16. PWR steam generator chemical cleaning. Phase II. Final report

    International Nuclear Information System (INIS)

    1980-01-01

    Two techniques believed capable of chemically dissolving the corrosion products in the annuli between tubes and support plates were developed in laboratory work in Phase I of this project and were pilot tested in Indian Point Unit No. 1 steam generators. In Phase II, one of the techniques was shown to be inadequate on an actual sample taken from an Indian Point Unit No. 2 steam generator. The other technique was modified slightly, and it was demonstrated that the tube/support plate annulus could be chemically cleaned effectively

  17. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib; Galassi, R. Malpica; Valorani, M.

    2016-01-01

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  18. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib

    2016-01-05

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  19. Polarographic validation of chemical speciation models

    International Nuclear Information System (INIS)

    Duffield, J.R.; Jarratt, J.A.

    2001-01-01

    It is well established that the chemical speciation of an element in a given matrix, or system of matrices, is of fundamental importance in controlling the transport behaviour of the element. Therefore, to accurately understand and predict the transport of elements and compounds in the environment it is a requirement that both the identities and concentrations of trace element physico-chemical forms can be ascertained. These twin requirements present the analytical scientist with considerable challenges given the labile equilibria, the range of time scales (from nanoseconds to years) and the range of concentrations (ultra-trace to macro) that may be involved. As a result of this analytical variability, chemical equilibrium modelling has become recognised as an important predictive tool in chemical speciation analysis. However, this technique requires firm underpinning by the use of complementary experimental techniques for the validation of the predictions made. The work reported here has been undertaken with the primary aim of investigating possible methodologies that can be used for the validation of chemical speciation models. However, in approaching this aim, direct chemical speciation analyses have been made in their own right. Results will be reported and analysed for the iron(II)/iron(III)-citrate proton system (pH 2 to 10; total [Fe] = 3 mmol dm -3 ; total [citrate 3- ] 10 mmol dm -3 ) in which equilibrium constants have been determined using glass electrode potentiometry, speciation is predicted using the PHREEQE computer code, and validation of predictions is achieved by determination of iron complexation and redox state with associated concentrations. (authors)

  20. Chemical kinetics and combustion modeling

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)

    1993-12-01

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

  1. Chemical modeling of waste sludges

    International Nuclear Information System (INIS)

    Weber, C.F.; Beahm, E.C.

    1996-10-01

    The processing of waste from underground storage tanks at the Oak Ridge National Laboratory (ORNL) and other facilities will require an understanding of the chemical interactions of the waste with process chemicals. Two aspects of sludge treatment should be well delineated and predictable: (1) the distribution of chemical species between aqueous solutions and solids, and (2) potential problems due to chemical interactions that could result in process difficulties or safety concerns. It is likely that the treatment of waste tank sludge will begin with washing, followed by basic or acidic leaching. The dissolved materials will be in a solution that has a high ionic strength where activity coefficients are far from unity. Activity coefficients are needed in order to calculate solubilities. Several techniques are available for calculating these values, and each technique has its advantages and disadvantages. The techniques adopted and described here is the Pitzer method. Like any of the methods, prudent use of this approach requires that it be applied within concentration ranges where the experimental data were fit, and its use in large systems should be preceded by evaluating subsystems. While much attention must be given to the development of activity coefficients, other factors such as coprecipitation of species and Ostwald ripening must also be considered when one aims to interpret results of sludge tests or to predict results of treatment strategies. An understanding of sludge treatment processes begins with the sludge tests themselves and proceeds to a general interpretation with the aid of modeling. One could stop with only data from the sludge tests, in which case the table of data would become an implicit model. However, this would be a perilous approach in situations where processing difficulties could be costly or result in concerns for the environment or health and safety

  2. Contributions of type II and Ib/c supernovae to Galactic chemical evolution

    International Nuclear Information System (INIS)

    Sahijpal Sandeep

    2014-01-01

    Type II and Ib/c supernovae (SNe II and Ib/c) have made major stellar nucleosynthetic contributions to the inventories of stable nuclides during chemical evolution of the Galaxy. A case study is performed here with the help of recently developed numerical simulations of Galactic chemical evolution in the solar neighborhood to understand the contributions of SNe II and Ib/c by comparing the stellar nucleosynthetic yields obtained by two leading groups in this field. These stellar nucleosynthetic yields differ in terms of their treatment of stellar evolution and nucleosynthesis. The formulation describing Galactic chemical evolution is developed with the recently revised solar metallicity of ∼0.014. Furthermore, the recent nucleosynthetic yields of stellar models based on the revised solar metallicity are also used. The analysis suggests that it could be difficult to explain, in a self-consistent manner, the various features associated with the elemental evolutionary trends over Galactic timescales by any single adopted stellar nucleosynthetic model that incorporates SNe II and Ib/c

  3. Non-local thermodynamic equilibrium stellar spectroscopy with 1D and 3D models - II. Chemical properties of the Galactic metal-poor disk and the halo

    DEFF Research Database (Denmark)

    Bergemann, Maria; Collet, Remo; Schönrich, Ralph

    2016-01-01

    We have analysed high-resolution spectra of 328 stars and derived Mg abundances using non-local thermodynamic equilibrium (NLTE) spectral line formation calculations and plane-parallel model stellar atmospheres derived from the mean stratification of 3D hydrodynamical surface convection simulations...

  4. Chemical boundary layers in CVD II. Reversible reactions

    NARCIS (Netherlands)

    Croon, de M.H.J.M.; Giling, L.J.

    1990-01-01

    In addition to irreversible reactions, which were treated in part I, reversible reactions in the gas phase have beenstudied using the concept of the chemical boundary layer. The analysis is given for the situations in which either the forwardor the back reaction is dominant. Two conceptual models

  5. H II region in NGC 6744: Spectrophotometry and chemical abundances

    International Nuclear Information System (INIS)

    Talent, D.L.

    1982-01-01

    Spectrophotometry of emission lines in the lambdalambda3700--6800 spectral range is presented for An H II region in an outer arm of NGC6744, a southern hemisphere galaxy of type SAB(r)bc II. The electron temperature, derived from the [O III] lines and assuming N/sub e/ = 100 cm -3 , was found to be 9,630 +- 450 K. Ionic abundances, derived in the usual fashion from the measured line strengths, were corrected to total relative number abundances by application of the standard ionization correction factor (ICF) scheme and by comparison to models. The derived abundances, relative to log Hequivalent12.00, are log He = 10.96 +- 0.06, log N = 7.34 +- 0.26, log O log O = 8.44 +- 0.10, log Ne = 7.80 +- 0.16, and log S = 6.75 +- 0.28. The NGC 6744 H II region abundances, and various ratios, are compared to similar data for H II regions in the SMC, LMC, and the Perseus arm of the Galaxy,. From the comparison it is suggested that the histories of nucleosynthesis in the outer regions of NGC 6744 and the Galaxy could have been quite similar

  6. Chemical model reduction under uncertainty

    KAUST Repository

    Malpica Galassi, Riccardo

    2017-03-06

    A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis and reduction method which employs computational singular perturbation analysis to generate simplified kinetic mechanisms, starting from a detailed reference mechanism. We model uncertain quantities in the reference mechanism, namely the Arrhenius rate parameters, as random variables with prescribed uncertainty factors. We propagate this uncertainty to obtain the probability of inclusion of each reaction in the simplified mechanism. We propose probabilistic error measures to compare predictions from the uncertain reference and simplified models, based on the comparison of the uncertain dynamics of the state variables, where the mixture entropy is chosen as progress variable. We employ the construction for the simplification of an uncertain mechanism in an n-butane–air mixture homogeneous ignition case, where a 176-species, 1111-reactions detailed kinetic model for the oxidation of n-butane is used with uncertainty factors assigned to each Arrhenius rate pre-exponential coefficient. This illustration is employed to highlight the utility of the construction, and the performance of a family of simplified models produced depending on chosen thresholds on importance and marginal probabilities of the reactions.

  7. Mass transfer with complex reversible chemical reactions—II. parallel reversible chemical reactions

    OpenAIRE

    Versteeg, G.F.; Kuipers, J.A.M.; Beckum, F.P.H. van; Swaaij, W.P.M. van

    1990-01-01

    An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and concentration profiles for a wide range of processes and conditions, for both film and penetration model. With the aid of this mass transfer model it is demonstrated that the absorption rates in syst...

  8. Chemical Abundances and Physical Parameters of H II Regions in the Magellanic Clouds

    Science.gov (United States)

    Reyes, R. E. C.

    The chemical abundances and physical parameters of H II regions are important pa rameters to determine in order to understand how stars and galaxies evolve. The Magellanic Clouds offer us a unique oportunity to persue such studies in low metallicity galaxies. In this contribution we present the results of the photoionization modeling of 5 H II regions in each of the Large Magellanic Cloud (LMC) and Small Magellanic Cloud (SMC) sys tems. Optical data were collected from the literature, complemented by our own observa tions (Carlos Reyes et al. 1998), including UV spectra from the new IUE data ban k and infrared fluxes from the IRAS satellite. The chemical abundances of He, C, N, O, Ne, S, Ar and physical parameters like the densities, the ionized masses, the luminosities, the ionization temperatures , the filling factor and optical depth are determined. A comparison of the abundances of these HII regions with those of typical planetary nebulae and supergiants stars is also presented.

  9. Mass transfer with complex reversible chemical reactions—II. parallel reversible chemical reactions

    NARCIS (Netherlands)

    Versteeg, G.F.; Kuipers, J.A.M.; Beckum, F.P.H. van; Swaaij, W.P.M. van

    1990-01-01

    An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

  10. Mass transfer with complex reversible chemical reactions. II: Parallel reversible chemical reactions

    NARCIS (Netherlands)

    Versteeg, Geert; van Beckum, F.P.H.; Kuipers, J.A.M.; van Swaaij, Willibrordus Petrus Maria

    1990-01-01

    An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

  11. Mass transfer with complex reversible chemical reactions. II: parallel reversible chemical reactions

    NARCIS (Netherlands)

    Versteeg, G.F.; Kuipers, J.A.M.; Beckum, van F.P.H.; van Swaaij, W.P.M.

    1990-01-01

    An absorption model has been developed which can be used to calculate rapidly absorption rates for the phenomenon mass transfer accompanied by multiple complex parallel reversible chemical reactions. This model can be applied for the calculation of the mass transfer rates, enhancement factors and

  12. Biosorption of Zn(II) by chemically modified biomass of corncob

    International Nuclear Information System (INIS)

    Zafar, H.; Nadeem, R.; Iqbal, T.; Ansari, T.M.

    2011-01-01

    In conducted research corncob powder was pretreated with inorganic acids and bases. The consequence of different parameters such as initial metal concentration, pH and contact time on Zn(II) bio sorption from aqueous solution was deliberated. The order of maximum Zn(II) uptake q/sub max/ (mgg/sup -1/) for different pretreated and raw corncob powder was Ba(OH)/sub 2/ (128.9)> H/sub 3/PO/sub 4/ (124.07)> NaOH (118.737)> H/sub 2/SO/sub 4/ (114.8)> HCl (93.41)> Al(OH)/sup 3/ (87.9)> Native (86.74). The percentage of Zn(II) removed on corncob biomass increased with increase in pH reaching a maximum at pH 5.5. Kinetics of Zn(II) bio sorption described that Zn(II) sorption rate was high in first 15-30 minutes and equilibrium was established after 120 minutes. The maximum adsorption data of native and pretreated biomass was investigated using Langmuir, Freundlich equilibrium and Pseudo first and second order kinetic models. It was accomplished that structural modifications onto corncob powder lead to the formation of novel bio masses with increased sorption efficiency and environmental stability for the abatement of Zn(II). Thus, optimization of bio sorption parameters, chemical pretreatments of bio sorbents and study of mechanisms are the main keys to transfer the bio sorption process from Lab to Industry. (author)

  13. Removal of Zn(II) and Hg(II) from aqueous solution on a carbonaceous sorbent chemically prepared from rice husk

    International Nuclear Information System (INIS)

    El-Shafey, E.I.

    2010-01-01

    A carbonaceous sorbent was prepared from rice husk via sulfuric acid treatment. Sorption of Zn(II) and Hg(II) from aqueous solution was studied varying time, pH, metal concentration, temperature and sorbent status (wet and dry). Zn(II) sorption was found fast reaching equilibrium within ∼2 h while Hg(II) sorption was slow reaching equilibrium within ∼120 h with better performance for the wet sorbent than for the dry. Kinetics data for both metals were found to follow pseudo-second order model. Sorption rate of both metals was enhanced with temperature rise. Activation energy, E a , for Zn(II) sorption, was ∼13.0 kJ/mol indicating a diffusion-controlled process ion exchange process, however, for Hg(II) sorption, E a was ∼54 kJ/mol indicating a chemically controlled process. Sorption of both metals was low at low pH and increased with pH increase. Sorption was much higher for Hg(II) than for Zn(II) with higher uptake for both metals by rising the temperature. Hg(II) was reduced to Hg(I) on the sorbent surface. This was confirmed from the identification of Hg 2 Cl 2 deposits on the sorbent surface by scanning electron microscopy and X-ray diffraction. However, no redox processes were observed in Zn(II) sorption. Sorption mechanism is discussed.

  14. Chemical reactor modeling multiphase reactive flows

    CERN Document Server

    Jakobsen, Hugo A

    2014-01-01

    Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

  15. River water quality modelling: II

    DEFF Research Database (Denmark)

    Shanahan, P.; Henze, Mogens; Koncsos, L.

    1998-01-01

    The U.S. EPA QUAL2E model is currently the standard for river water quality modelling. While QUAL2E is adequate for the regulatory situation for which it was developed (the U.S. wasteload allocation process), there is a need for a more comprehensive framework for research and teaching. Moreover......, QUAL2E and similar models do not address a number of practical problems such as stormwater-flow events, nonpoint source pollution, and transient streamflow. Limitations in model formulation affect the ability to close mass balances, to represent sessile bacteria and other benthic processes......, and to achieve robust model calibration. Mass balance problems arise from failure to account for mass in the sediment as well as in the water column and due to the fundamental imprecision of BOD as a state variable. (C) 1998 IAWQ Published by Elsevier Science Ltd. All rights reserved....

  16. Modelling Students' Visualisation of Chemical Reaction

    Science.gov (United States)

    Cheng, Maurice M. W.; Gilbert, John K.

    2017-01-01

    This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…

  17. A static world model. II

    International Nuclear Information System (INIS)

    Sundman, S.

    1981-01-01

    The static particle model of Part I requires creation of ether proportional to the energy of the particle. It is shown that this ether creation leads to gravitation and a forever expanding universe in agreement with the large-number hypothesis. The age, mass and size of the universe are calculated from atomic constants and G. The model predicts scale-invariance with different scales for gravitational matter, nucleons and electrons. This leads to a fine structure constant decreasing very slowly with time. For each scale there is a different type of dynamic balance governing the expansion of the universe. The model indicates that the universe was initially densely packed with (tau) leptons. It suggests a program for calculating the gravitational constant and the muon-electron mass ratio from other universal constants. Tentative numerological derivation gives these quantities with a higher accuracy than has been achieved experimentally. (Auth.)

  18. Removal of Cd (II from Aqueous Media by Adsorption onto Chemically and Thermally Treated Rice Husk

    Directory of Open Access Journals (Sweden)

    María Camila Hoyos-Sánchez

    2017-01-01

    Full Text Available Chemically and thermally treated rice husks were evaluated as a potential decontaminant of toxic Cd (II in aqueous media. Rice husk (RH, a by-product from rice milling, was chemically treated with HCl and NaOH. Then, thermal treatments to 300, 500, and 700°C were applied. The chemical composition and morphological characteristics of RH were evaluated by different techniques. The specific surface area analysis of RH samples by BET nitrogen adsorption method provided specific surface areas ranging from 6 to 14 m2/g. SEM, FTIR, and EDX analyses of RH were carried out to determine the surface morphology, functional groups involved in metal binding mechanism, and C/O and C/Si ratios, respectively. The maximum Cd (II adsorption capacity was 28.27 mg/g at an optimum pH, 6.0. The kinetic studies revealed that adsorption process followed the pseudo-second-order kinetic model.

  19. Supo Thermal Model Development II

    Energy Technology Data Exchange (ETDEWEB)

    Wass, Alexander Joseph [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-07-14

    This report describes the continuation of the Computational Fluid Dynamics (CFD) model of the Supo cooling system described in the report, Supo Thermal Model Development1, by Cynthia Buechler. The goal for this report is to estimate the natural convection heat transfer coefficient (HTC) of the system using the CFD results and to compare those results to remaining past operational data. Also, the correlation for determining radiolytic gas bubble size is reevaluated using the larger simulation sample size. The background, solution vessel geometry, mesh, material properties, and boundary conditions are developed in the same manner as the previous report. Although, the material properties and boundary conditions are determined using the appropriate experiment results for each individual power level.

  20. Chemical equilibrium models of interstellar gas clouds

    International Nuclear Information System (INIS)

    Freeman, A.

    1982-10-01

    This thesis contains work which helps towards our understanding of the chemical processes and astrophysical conditions in interstellar clouds, across the whole range of cloud types. The object of the exercise is to construct a mathematical model representing a large system of two-body chemical reactions in order to deduce astrophysical parameters and predict molecular abundances and chemical pathways. Comparison with observations shows that this type of model is valid but also indicates that our knowledge of some chemical reactions is incomplete. (author)

  1. Biotechnology in China II. Chemicals, energy and environment

    Energy Technology Data Exchange (ETDEWEB)

    Tsao, G.T. [Purdue Univ., West Lafayette, IN (United States). Lab. Renewable Resources Engineering; Ouyang, Pingkai [Nanjing Univ. of Technology (China). College of Life Science and Pharmaceutical Engineering; Chen, Jian (eds.) [Jiangnan Univ., Wuxi (China). School of Biotechnology

    2010-07-01

    The biochemical engineering and biotechnology is now becoming the most important industry all over the world. China, as a country that has more than 1.3 billion people, has become one of the fastest growing countries in the world during the last several decades. Both the Chinese government and companies pay more and more attention on the research and the application of biotechnology. In the 11th five-year plan (2006-2010), Chinese government unprecedented enhanced the support on the biotechnology in both policy and finance. Currently, the biotechnology gains the most R and D funding in China. With the great support and the increasingly frequent exchanges from abroad, the biotechnology in China becomes more and more important in the world. In recognition of the enormous advances in biotechnology in China, we are pleased to present the second volume of Advances in Biochemical Engineering/ Biotechnology: Biotechnology in China II, edited by P. K. Ouyang, J. Chen and G. T. Tsao, relatively soon after the introduction of the first volume of this multivolume comprehensive books. Since the previous volume was extremely well accepted by the scientific community, we have maintained the overall goal of creating a number of chapters, each devoted to a certain topic by several Chinese research groups working in the field, which provide scientists in academia and public institutions with a well-balanced and comprehensive overview of this growing field in China. We have fully revised the volume and expanded it from bioreaction, bioseparation and bioremediation to more extensive issues in order to cover all recent developments in China into account as much as possible. The new volume of Advances in Biochemical Engineering/Biotechnology: Biotechnology in China II is a comprehensive description of the state-of-the-art in China, and a guide to the understanding the work of Chinese biochemical engineering and biotechnology researchers. It is specifically directed to microbiologists

  2. Prediction of Chemical Function: Model Development and ...

    Science.gov (United States)

    The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (HT) screening-level exposures developed under ExpoCast can be combined with HT screening (HTS) bioactivity data for the risk-based prioritization of chemicals for further evaluation. The functional role (e.g. solvent, plasticizer, fragrance) that a chemical performs can drive both the types of products in which it is found and the concentration in which it is present and therefore impacting exposure potential. However, critical chemical use information (including functional role) is lacking for the majority of commercial chemicals for which exposure estimates are needed. A suite of machine-learning based models for classifying chemicals in terms of their likely functional roles in products based on structure were developed. This effort required collection, curation, and harmonization of publically-available data sources of chemical functional use information from government and industry bodies. Physicochemical and structure descriptor data were generated for chemicals with function data. Machine-learning classifier models for function were then built in a cross-validated manner from the descriptor/function data using the method of random forests. The models were applied to: 1) predict chemi

  3. New trajectory-driven aerosol and chemical process model Chemical and Aerosol Lagrangian Model (CALM

    Directory of Open Access Journals (Sweden)

    P. Tunved

    2010-11-01

    Full Text Available A new Chemical and Aerosol Lagrangian Model (CALM has been developed and tested. The model incorporates all central aerosol dynamical processes, from nucleation, condensation, coagulation and deposition to cloud formation and in-cloud processing. The model is tested and evaluated against observations performed at the SMEAR II station located at Hyytiälä (61° 51' N, 24° 17' E over a time period of two years, 2000–2001. The model shows good agreement with measurements throughout most of the year, but fails in reproducing the aerosol properties during the winter season, resulting in poor agreement between model and measurements especially during December–January. Nevertheless, through the rest of the year both trends and magnitude of modal concentrations show good agreement with observation, as do the monthly average size distribution properties. The model is also shown to capture individual nucleation events to a certain degree. This indicates that nucleation largely is controlled by the availability of nucleating material (as prescribed by the [H2SO4], availability of condensing material (in this model 15% of primary reactions of monoterpenes (MT are assumed to produce low volatile species and the properties of the size distribution (more specifically, the condensation sink. This is further demonstrated by the fact that the model captures the annual trend in nuclei mode concentration. The model is also used, alongside sensitivity tests, to examine which processes dominate the aerosol size distribution physical properties. It is shown, in agreement with previous studies, that nucleation governs the number concentration during transport from clean areas. It is also shown that primary number emissions almost exclusively govern the CN concentration when air from Central Europe is advected north over Scandinavia. We also show that biogenic emissions have a large influence on the amount of potential CCN observed

  4. Chemical Kinetic Models for Advanced Engine Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-10-22

    The objectives for this project are as follows: Develop detailed chemical kinetic models for fuel components used in surrogate fuels for compression ignition (CI), homogeneous charge compression ignition (HCCI) and reactivity-controlled compression-ignition (RCCI) engines; and Combine component models into surrogate fuel models to represent real transportation fuels. Use them to model low-temperature combustion strategies in HCCI, RCCI, and CI engines that lead to low emissions and high efficiency.

  5. Mathematical modeling a chemical engineer's perspective

    CERN Document Server

    Rutherford, Aris

    1999-01-01

    Mathematical modeling is the art and craft of building a system of equations that is both sufficiently complex to do justice to physical reality and sufficiently simple to give real insight into the situation. Mathematical Modeling: A Chemical Engineer's Perspective provides an elementary introduction to the craft by one of the century's most distinguished practitioners.Though the book is written from a chemical engineering viewpoint, the principles and pitfalls are common to all mathematical modeling of physical systems. Seventeen of the author's frequently cited papers are reprinted to illus

  6. [Studies on the chemical constituents of Buddleja albiflora (II)].

    Science.gov (United States)

    Zhang, Hai-Ping; Tao, Liang

    2010-06-01

    To study the chemical constituents of Buddleja albiflora. The constituents were isolated by column chromatography and their structures were elucidated by spectroscopic analyses. seven compounds were isolated and identified as aucubin (1), catalpol (2), acteoside (3), martynoside (4), ursolicacid (5), daucosterol (6), beta-sitosterol-3-0-beta-D-(6'-0-palmitate) glucopyranosisde (7). All these compounds are obtained from Buddleja albiflora for the first time.

  7. Chemical speciation of L-glutamine complexes with Co(II), Ni(II) and ...

    African Journals Online (AJOL)

    The trend in the variation of stability constants of the complexes with mole fraction of the surfactant is attributed to the compartmentalization of complexation equilibria. Distribution of species and effect of influential parameters on chemical speciation have also been presented. KEY WORDS: Chemical speciation, complex ...

  8. Sampling for Air Chemical Emissions from the Life Sciences Laboratory II

    Energy Technology Data Exchange (ETDEWEB)

    Ballinger, Marcel Y. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lindberg, Michael J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-03-30

    Sampling for air chemical emissions from the Life Science Laboratory II (LSL-II) ventilation stack was performed in an effort to determine potential exposure of maintenance staff to laboratory exhaust on the building roof. The concern about worker exposure was raised in December 2015 and several activities were performed to assist in estimating exposure concentrations. Data quality objectives were developed to determine the need for and scope and parameters of a sampling campaign to measure chemical emissions from research and development activities to the outside air. The activities provided data on temporal variation of air chemical concentrations and a basis for evaluating calculated emissions. Sampling for air chemical emissions was performed in the LSL-II ventilation stack over the 6-week period from July 26 to September 1, 2016. A total of 12 sampling events were carried out using 16 sample media. Resulting analysis provided concentration data on 49 analytes. All results were below occupational exposure limits and most results were below detection limits. When compared to calculated emissions, only 5 of the 49 chemicals had measured concentrations greater than predicted. This sampling effort will inform other study components to develop a more complete picture of a worker’s potential exposure from LSL-II rooftop activities. Mixing studies were conducted to inform spatial variation in concentrations at other rooftop locations and can be used in conjunction with these results to provide temporal variations in concentrations for estimating the potential exposure to workers working in and around the LSL-II stack.

  9. Chemical Abundances of New Member Stars in the Tucana II Dwarf Galaxy

    Science.gov (United States)

    Chiti, Anirudh; Frebel, Anna; Ji, Alexander P.; Jerjen, Helmut; Kim, Dongwon; Norris, John E.

    2018-04-01

    We present chemical abundance measurements for seven stars with metallicities ranging from Fe/H] = ‑3.3 to [Fe/H] = ‑2.4 in the Tucana II ultra-faint dwarf galaxy (UFD), based on high-resolution spectra obtained with the MIKE spectrograph on the 6.5 m Magellan-Clay Telescope. For three stars, we present detailed chemical abundances for the first time. Of those, two stars are newly discovered members of Tucana II and were selected as probable members from deep narrowband photometry of the Tucana II UFD taken with the SkyMapper telescope. This result demonstrates the potential for photometrically identifying members of dwarf galaxy systems based on chemical composition. One new star was selected from the membership catalog of Walker et al. The other four stars in our sample have been reanalyzed, following additional observations. Overall, six stars have chemical abundances that are characteristic of the UFD stellar population. The seventh star shows chemical abundances that are discrepant from the other Tucana II members and an atypical, higher strontium abundance than what is expected for typical UFD stars. While unlikely, its strontium abundance raises the possibility that it may be a foreground metal-poor halo star with the same systemic velocity as Tucana II. If we were to exclude this star, Tucana II would satisfy the criteria to be a surviving first galaxy. Otherwise, this star implies that Tucana II has likely experienced somewhat extended chemical evolution. This paper includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

  10. High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides

    Czech Academy of Sciences Publication Activity Database

    Vícha, J.; Marek, R.; Straka, Michal

    2016-01-01

    Roč. 55, č. 20 (2016), s. 10302-10309 ISSN 0020-1669 Institutional support: RVO:61388963 Keywords : hydrides of TlI and PbII * high-frequency 1H chemical shifts * relativistic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.857, year: 2016

  11. Physico - chemical investigation on Co(II), Ni(II), Cu(II), Zn(II), Cd(II), UO2+2 and VO+2 ions-O-(-N-3,5-dichloro-α-pyridone imino)

    International Nuclear Information System (INIS)

    Mathur, Praveen; Trivedi, Pradeep; Mehta, R.K.

    1983-01-01

    Studies on the interaction of newly synthesised ligand, O-(N-3, 5-dichloro-α-pyridone imino) benzene sulphonic acid (H 2 PB) with Co(II), Ni(II), Cu(II), Zn(II), Cd(II), UO 2 +2 and VO +2 have been carried out potentiometrically. Many physico-chemical studies on thermodynamics, elemental analysis, molecular weight, magnetic moment, conductance, electronic and IR spectra have also been made on the solid chelates and their adducts. The dissociation constants of H 2 PB and stabilities of its bivalent chelates have been evaluated potentiometrically at 25deg, 35deg and 45degC in aqueous medium (0.01M, 0.05M and 0.1M NaClO 4 ) by Bjerrum's method. The stability sequence is in agreement with the Irving-William's rule. (author)

  12. Chemical Posttranslational Modification with Designed Rhodium(II) Catalysts.

    Science.gov (United States)

    Martin, S C; Minus, M B; Ball, Z T

    2016-01-01

    Natural enzymes use molecular recognition to perform exquisitely selective transformations on nucleic acids, proteins, and natural products. Rhodium(II) catalysts mimic this selectivity, using molecular recognition to allow selective modification of proteins with a variety of functionalized diazo reagents. The rhodium catalysts and the diazo reactivity have been successfully applied to a variety of protein folds, the chemistry succeeds in complex environments such as cell lysate, and a simple protein blot method accurately assesses modification efficiency. The studies with rhodium catalysts provide a new tool to study and probe protein-binding events, as well as a new synthetic approach to protein conjugates for medical, biochemical, or materials applications. © 2016 Elsevier Inc. All rights reserved.

  13. Guidelines for personal exposure monitoring of chemicals: Part II.

    Science.gov (United States)

    Hashimoto, Haruo; Yamada, Kenichi; Hori, Hajime; Kumagai, Shinji; Murata, Masaru; Nagoya, Toshio; Nakahara, Hirohiko; Mochida, Nobuyuki

    2017-11-25

    This Document, "Guidelines for personal exposure monitoring of chemicals" ("this Guideline"), has been prepared by "The Committee for Personal Exposure Monitoring" ("the Committee") of the Expert Division of Occupational Hygiene & Ergonomics, Japan Society for Occupational Health. Considering the background of the growing importance of personal exposure monitoring in risk assessment and the need to prepare for the introduction of monitoring using personal samplers from an administrative perspective in recent years, the Committee was organized in November 2012. The Committee has prepared this Guideline as a "practical guideline" for personal exposure monitoring, so as to offer proposals and recommendations to the members of the Japan Society for Occupational Health and to society in general. The scope of this Guideline covers all chemical substances and all related workplaces regarded as targets for general assessment and the management of risk. It thus is not to be considered to comment on legal regulations and methodology. The main text provides the basic methods and concepts of personal exposure monitoring, while 31 "Appendices" are provided in this Guideline throughout the series; technical descriptions, statistical bases, and actual workplace examples are provided in these appendices, to assist better understanding. The personal exposure monitoring described as per this Guideline is equivalent to an "expert-centered basic method to reasonably proceed with the assessment and management of risk at workplaces." It is considered that practicing and expanding on this method will significantly contribute in reforming the overall framework of occupational hygiene management in Japan.

  14. Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

    Science.gov (United States)

    Zhu, Hao; Tropsha, Alexander; Fourches, Denis; Varnek, Alexandre; Papa, Ester; Gramatica, Paola; Oberg, Tomas; Dao, Phuong; Cherkasov, Artem; Tetko, Igor V

    2008-04-01

    Selecting most rigorous quantitative structure-activity relationship (QSAR) approaches is of great importance in the development of robust and predictive models of chemical toxicity. To address this issue in a systematic way, we have formed an international virtual collaboratory consisting of six independent groups with shared interests in computational chemical toxicology. We have compiled an aqueous toxicity data set containing 983 unique compounds tested in the same laboratory over a decade against Tetrahymena pyriformis. A modeling set including 644 compounds was selected randomly from the original set and distributed to all groups that used their own QSAR tools for model development. The remaining 339 compounds in the original set (external set I) as well as 110 additional compounds (external set II) published recently by the same laboratory (after this computational study was already in progress) were used as two independent validation sets to assess the external predictive power of individual models. In total, our virtual collaboratory has developed 15 different types of QSAR models of aquatic toxicity for the training set. The internal prediction accuracy for the modeling set ranged from 0.76 to 0.93 as measured by the leave-one-out cross-validation correlation coefficient ( Q abs2). The prediction accuracy for the external validation sets I and II ranged from 0.71 to 0.85 (linear regression coefficient R absI2) and from 0.38 to 0.83 (linear regression coefficient R absII2), respectively. The use of an applicability domain threshold implemented in most models generally improved the external prediction accuracy but at the same time led to a decrease in chemical space coverage. Finally, several consensus models were developed by averaging the predicted aquatic toxicity for every compound using all 15 models, with or without taking into account their respective applicability domains. We find that consensus models afford higher prediction accuracy for the

  15. Galactic chemical evolution in hierarchical formation models

    Science.gov (United States)

    Arrigoni, Matias

    2010-10-01

    The chemical properties and abundance ratios of galaxies provide important information about their formation histories. Galactic chemical evolution has been modelled in detail within the monolithic collapse scenario. These models have successfully described the abundance distributions in our Galaxy and other spiral discs, as well as the trends of metallicity and abundance ratios observed in early-type galaxies. In the last three decades, however, the paradigm of hierarchical assembly in a Cold Dark Matter (CDM) cosmology has revised the picture of how structure in the Universe forms and evolves. In this scenario, galaxies form when gas radiatively cools and condenses inside dark matter haloes, which themselves follow dissipationless gravitational collapse. The CDM picture has been successful at predicting many observed properties of galaxies (for example, the luminosity and stellar mass function of galaxies, color-magnitude or star formation rate vs. stellar mass distributions, relative numbers of early and late-type galaxies, gas fractions and size distributions of spiral galaxies, and the global star formation history), though many potential problems and open questions remain. It is therefore interesting to see whether chemical evolution models, when implemented within this modern cosmological context, are able to correctly predict the observed chemical properties of galaxies. With the advent of more powerfull telescopes and detectors, precise observations of chemical abundances and abundance ratios in various phases (stellar, ISM, ICM) offer the opportunity to obtain strong constraints on galaxy formation histories and the physics that shapes them. However, in order to take advantage of these observations, it is necessary to implement detailed modeling of chemical evolution into a modern cosmological model of hierarchical assembly.

  16. Fluorine in the solar neighborhood: Chemical evolution models

    Science.gov (United States)

    Spitoni, E.; Matteucci, F.; Jönsson, H.; Ryde, N.; Romano, D.

    2018-04-01

    Context. In light of new observational data related to fluorine abundances in solar neighborhood stars, we present chemical evolution models testing various fluorine nucleosynthesis prescriptions with the aim to best fit those new data. Aim. We consider chemical evolution models in the solar neighborhood testing various nucleosynthesis prescriptions for fluorine production with the aim of reproducing the observed abundance ratios [F/O] versus [O/H] and [F/Fe] versus [Fe/H]. We study in detail the effects of various stellar yields on fluorine production. Methods: We adopted two chemical evolution models: the classical two-infall model, which follows the chemical evolution of halo-thick disk and thin disk phases; and the one-infall model, which is designed only for thin disk evolution. We tested the effects on the predicted fluorine abundance ratios of various nucleosynthesis yield sources, that is, asymptotic giant branch (AGB) stars, Wolf-Rayet (W-R) stars, Type II and Type Ia supernovae, and novae. Results: The fluorine production is dominated by AGB stars but the W-R stars are required to reproduce the trend of the observed data in the solar neighborhood with our chemical evolution models. In particular, the best model both for the two-infall and one-infall cases requires an increase by a factor of 2 of the W-R yields. We also show that the novae, even if their yields are still uncertain, could help to better reproduce the secondary behavior of F in the [F/O] versus [O/H] relation. Conclusions: The inclusion of the fluorine production by W-R stars seems to be essential to reproduce the new observed ratio [F/O] versus [O/H] in the solar neighborhood. Moreover, the inclusion of novae helps to reproduce the observed fluorine secondary behavior substantially.

  17. Chemical dechlorination of pesticides at a superfund site in Region II

    International Nuclear Information System (INIS)

    Pendergrass, S.; Prince, J.

    1991-01-01

    Selecting technologies for cleaning up hazardous waste sites is a complex task, due in part to the rapidly changing nature of the state-of-the-art in technology. There is strong support for use of innovative technologies as specified in Section 121(b) of CERCLA. However, use of an innovative technology requires overcoming a variety of challenges. These challenges include: Screening potentially appropriate technologies, including innovative technologies, and selecting one or more potential innovative technologies for which preliminary results are promising; however, site-specific data are needed prior to technology evaluation. Evaluating the effectiveness of the proposed technology for the site through the use of treatability studies. Gaining acceptance for the innovative technology, which may employ new or unfamiliar concepts. Determining optimal design and operating parameters for full-scale remediation. This paper discusses the technology evaluation process and how that process supported the selection of an innovative technology for the Myers Property site, a Superfund site in Region II. A case study is presented showing how technology screening and laboratory treatability studies were used to evaluate an innovative technology (chemical dechlorination), which was selected as the technology for remediation of soils and sediments contaminated with pesticides at this environmentally sensitive site in New Jersey. The remedy selected by the U.S. EPA for this site designates chemical dechlorination as the selected technology, but does not specify any particular vendor or process. Rather, the remedy sets forth technology performance standards and recommends certain design tasks which may be used to select a particular chemical process. This paper discusses he of these design tasks as they might apply to innovative technologies, using chemical dechlorination as a model

  18. Chemical Kinetic Modeling of 2-Methylhexane Combustion

    KAUST Repository

    Mohamed, Samah Y.

    2015-03-30

    Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.

  19. Equilibrator: Modeling Chemical Equilibria with Excel

    Science.gov (United States)

    Vander Griend, Douglas A.

    2011-01-01

    Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…

  20. A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor.

    Science.gov (United States)

    Bryant, M J; Skelton, J M; Hatcher, L E; Stubbs, C; Madrid, E; Pallipurath, A R; Thomas, L H; Woodall, C H; Christensen, J; Fuertes, S; Robinson, T P; Beavers, C M; Teat, S J; Warren, M R; Pradaux-Caggiano, F; Walsh, A; Marken, F; Carbery, D R; Parker, S C; McKeown, N B; Malpass-Evans, R; Carta, M; Raithby, P R

    2017-11-27

    Selective, robust and cost-effective chemical sensors for detecting small volatile-organic compounds (VOCs) have widespread applications in industry, healthcare and environmental monitoring. Here we design a Pt(II) pincer-type material with selective absorptive and emissive responses to methanol and water. The yellow anhydrous form converts reversibly on a subsecond timescale to a red hydrate in the presence of parts-per-thousand levels of atmospheric water vapour. Exposure to methanol induces a similarly-rapid and reversible colour change to a blue methanol solvate. Stable smart coatings on glass demonstrate robust switching over 10 4 cycles, and flexible microporous polymer membranes incorporating microcrystals of the complex show identical vapochromic behaviour. The rapid vapochromic response can be rationalised from the crystal structure, and in combination with quantum-chemical modelling, we provide a complete microscopic picture of the switching mechanism. We discuss how this multiscale design approach can be used to obtain new compounds with tailored VOC selectivity and spectral responses.

  1. Chemical kinetics and modeling of planetary atmospheres

    Science.gov (United States)

    Yung, Yuk L.

    1990-01-01

    A unified overview is presented for chemical kinetics and chemical modeling in planetary atmospheres. The recent major advances in the understanding of the chemistry of the terrestrial atmosphere make the study of planets more interesting and relevant. A deeper understanding suggests that the important chemical cycles have a universal character that connects the different planets and ultimately link together the origin and evolution of the solar system. The completeness (or incompleteness) of the data base for chemical kinetics in planetary atmospheres will always be judged by comparison with that for the terrestrial atmosphere. In the latter case, the chemistry of H, O, N, and Cl species is well understood. S chemistry is poorly understood. In the atmospheres of Jovian planets and Titan, the C-H chemistry of simple species (containing 2 or less C atoms) is fairly well understood. The chemistry of higher hydrocarbons and the C-N, P-N chemistry is much less understood. In the atmosphere of Venus, the dominant chemistry is that of chlorine and sulfur, and very little is known about C1-S coupled chemistry. A new frontier for chemical kinetics both in the Earth and planetary atmospheres is the study of heterogeneous reactions. The formation of the ozone hole on Earth, the ubiquitous photochemical haze on Venus and in the Jovian planets and Titan all testify to the importance of heterogeneous reactions. It remains a challenge to connect the gas phase chemistry to the production of aerosols.

  2. Biotechnology for producing fuels and chemicals from biomass. Volume II. Fermentation chemicals from biomass

    Energy Technology Data Exchange (ETDEWEB)

    Villet, R. (ed.)

    1981-02-01

    The technological and economic feasibility of producing some selected chemicals by fermentation is discussed: acetone, butanol, acetic acid, citric acid, 2,3-butanediol, and propionic acid. The demand for acetone and butanol has grown considerably. They have not been produced fermentatively for three decades, but instead by the oxo and aldol processes. Improved cost of fermentative production will hinge on improving yields and using cellulosic feedstocks. The market for acetic acid is likely to grow 5% to 7%/yr. A potential process for production is the fermentation of hydrolyzed cellulosic material to ethanol followed by chemical conversion to acetic acid. For about 50 years fermentation has been the chief process for citric acid production. The feedstock cost is 15% to 20% of the overall cost of production. The anticipated 5%/yr growth in demand for citric acid could be enhanced by using it to displace phosphates in detergent manufacture. A number of useful chemicals can be derived from 2,3-butanediol, which has not been produced commercially on a large scale. R and D are needed to establish a viable commercial process. The commercial fermentative production of propionic acid has not yet been developed. Recovery and purification of the product require considerable improvement. Other chemicals such as lactic acid, isopropanol, maleic anhydride, fumarate, and glycerol merit evaluation for commercial fermentative production in the near future.

  3. Modelling Chemical Preservation of Plantain Hybrid Fruits

    Directory of Open Access Journals (Sweden)

    Ogueri Nwaiwu

    2017-08-01

    Full Text Available New plantain hybrids plants have been developed but not much has been done on the post-harvest keeping quality of the fruits and how they are affected by microbial colonization. Hence fruits from a tetraploid hybrid PITA 2 (TMPx 548-9 obtained by crossing plantain varieties Obino l’Ewai and Calcutta 4 (AA and two local triploid (AAB plantain landraces Agbagba and Obino l’Ewai were subjected to various concentrations of acetic, sorbic and propionic acid to determine the impact of chemical concentration, chemical type and plantain variety on ripening and weight loss of plantain fruits. Analysis of titratable acidity, moisture content and total soluble solids showed that there were no significant differences between fruits of hybrid and local varieties. The longest time to ripening from harvest (24 days was achieved with fruits of Agbagba treated with 3% propionic acid. However, fruits of PITA 2 hybrid treated with propionic and sorbic acid at 3% showed the longest green life which indicated that the chemicals may work better at higher concentrations. The Obino l’Ewai cultivar had the highest weight loss for all chemical types used. Modelling data obtained showed that plantain variety had the most significant effect on ripening and indicates that ripening of the fruits may depend on the plantain variety. It appears that weight loss of fruits from the plantain hybrid and local cultivars was not affected by the plantain variety, chemical type. The chemicals at higher concentrations may have an effect on ripening of the fruits and will need further investigation.

  4. PENGEMBANGAN ASESMEN ALTERNATIF PRAKTIKUM KIMIA DASAR II MELALUI CHEMISTRY FAIR PROJECT (CFP BERBASIS KONSERVASI DENGAN MEMANFAATKAN DAILY CHEMICAL

    Directory of Open Access Journals (Sweden)

    Indah Urwatin Wusqo

    2016-12-01

    Full Text Available Penelitian ini bertujuan untuk (1 Mengembangkan asesmen alternatif pada praktikum kimia dasar II melalui chemistry fair project berbasis konservasi dengan memanfaatkan daily chemical(2 Mengetahui tingkat kevalidan, kepraktisan dan keefektifannya. Penelitian ini merupakan penelitian pengembangan (Development Research Model pengembangan yang diterapkan Dick dan Carey (1985. Subjek uji coba terbatas maupun subjek uji coba lapangan adalah dosen dan mahasiswa Prodi Pendidikan IPA UNNES. Sampel ditentukan secara purposive, yaitu dosen pengampu dan mahasiswa yang menempuh mata kuliah Praktikum Kimia Dasar II. Data yang diperoleh dari uji coba ini adalah: (1 masukan dari pakar, untuk menentukan validitas isi dan konstruk dari fitur asesmen; (2 masukan dari sampel uji coba terbatas, untuk menentukan kepraktisan petunjuk chemistry fair project (CFP berbasis konservasi dengan memanfaatkan daily chemical ; Instrumen pengumpul data berupa angket keterbacaan petunjuk pembuatan chemistry fair project (CFP berbasis konservasi dengan memanfaatkan daily chemical, pedoman penskoran. (3 data hasil belajar siswa untuk mengetahui efektivitas asesmen. Masukan dari pakar angket mahasiswa, dan nilai chemistry fair project (CFP sampel ujicoba terbatas dianalisis secara kualitatif, dan kuantitatif. Asesmen alternative Praktikum Kimia Dasar II yang dikembangkan dikatakan berhasil baik apabila asesmen yang dikembangkan valid, praktis, dan efektif.

  5. Thai students' mental model of chemical bonding

    Science.gov (United States)

    Sarawan, Supawadee; Yuenyong, Chokchai

    2018-01-01

    This Research was finding the viewing about concept of chemical bonding is fundamental to subsequent learning of various other topics related to this concept in chemistry. Any conceptions about atomic structures that students have will be shown their further learning. The purpose of this study is to interviews conceptions held by high school chemistry students about metallic bonding and to reveal mental model of atomic structures show according to the educational level. With this aim, the questionnaire prepared making use of the literature and administered for analysis about mental model of chemical bonding. It was determined from the analysis of answers of questionnaire the 10th grade, 11th grade and 12th grade students. Finally, each was shown prompts in the form of focus cards derived from curriculum material that showed ways in which the bonding in specific metallic substances had been depicted. Students' responses revealed that learners across all three levels prefer simple, realistic mental models for metallic bonding and reveal to chemical bonding.

  6. Modeling chemical reactions for drug design.

    Science.gov (United States)

    Gasteiger, Johann

    2007-01-01

    Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.

  7. Exploring Contextual Models in Chemical Patent Search

    Science.gov (United States)

    Urbain, Jay; Frieder, Ophir

    We explore the development of probabilistic retrieval models for integrating term statistics with entity search using multiple levels of document context to improve the performance of chemical patent search. A distributed indexing model was developed to enable efficient named entity search and aggregation of term statistics at multiple levels of patent structure including individual words, sentences, claims, descriptions, abstracts, and titles. The system can be scaled to an arbitrary number of compute instances in a cloud computing environment to support concurrent indexing and query processing operations on large patent collections.

  8. Solar photocatalytic removal of Cu(II), Ni(II), Zn(II) and Pb(II): Speciation modeling of metal-citric acid complexes

    International Nuclear Information System (INIS)

    Kabra, Kavita; Chaudhary, Rubina; Sawhney, R.L.

    2008-01-01

    The present study is targeted on solar photocatalytic removal of metal ions from wastewater. Photoreductive deposition and dark adsorption of metal ions Cu(II), Ni(II), Pb(II) and Zn(II), using solar energy irradiated TiO 2 , has been investigated. Citric acid has been used as a hole scavenger. Modeling of metal species has been performed and speciation is used as a tool for discussing the photodeposition trends. Ninety-seven percent reductive deposition was obtained for copper. The deposition values of other metals were significantly low [nickel (36.4%), zinc (22.2%) and lead (41.4%)], indicating that the photocatalytic treatment process, using solar energy, was more suitable for wastewater containing Cu(II) ions. In absence of citric acid, the decreasing order deposition was Cu(II) > Ni(II) > Pb(II) > Zn(II), which proves the theoretical thermodynamic predictions about the metals

  9. Using a source-receptor approach to characterise VOC behaviour in a French urban area influenced by industrial emissions. Part II: source contribution assessment using the Chemical Mass Balance (CMB) model.

    Science.gov (United States)

    Badol, Caroline; Locoge, Nadine; Galloo, Jean-Claude

    2008-01-25

    In Part I of this study (Badol C, Locoge N, Leonardis T, Gallo JC. Using a source-receptor approach to characterise VOC behaviour in a French urban area influenced by industrial emissions, Part I: Study area description, data set acquisition and qualitative data analysis of the data set. Sci Total Environ 2007; submitted as companion manuscript.) the study area, acquisition of the one-year data set and qualitative analysis of the data set have been described. In Part II a source profile has been established for each activity present in the study area: 6 profiles (urban heating, solvent use, natural gas leakage, biogenic emissions, gasoline evaporation and vehicle exhaust) have been extracted from literature to characterise urban sources, 7 industrial profiles have been established via canister sampling around industrial plants (hydrocarbon cracking, oil refinery, hydrocarbon storage, lubricant storage, lubricant refinery, surface treatment and metallurgy). The CMB model is briefly described and its implementation is discussed through the selection of source profiles and fitting species. Main results of CMB modellings for the Dunkerque area are presented. (1) The daily evolution of source contributions for the urban wind sector shows that the vehicle exhaust source contribution varies between 40 and 55% and its relative increase at traffic rush hours is hardly perceptible. (2) The relative contribution of vehicle exhaust varies from 55% in winter down to 30% in summer. This decrease is due to the increase of the relative contribution of hydrocarbon storage source reaching up to 20% in summer. (3) The evolution of source contributions with wind directions has confirmed that in urban wind sectors the contribution of vehicle exhaust dominate with around 45-55%. For the other wind sectors that include some industrial plants, the contribution of industrial sources is around 60% and could reach 80% for the sector 280-310 degrees , which corresponds to the most dense

  10. Modelling chemical behavior of water reactor fuel

    Energy Technology Data Exchange (ETDEWEB)

    Ball, R G.J.; Hanshaw, J; Mason, P K; Mignanelli, M A [AEA Technology, Harwell (United Kingdom)

    1997-08-01

    For many applications, large computer codes have been developed which use correlation`s, simplifications and approximations in order to describe the complex situations which may occur during the operation of nuclear power plant or during fault scenarios. However, it is important to have a firm physical basis for simplifications and approximations in such codes and, therefore, there has been an emphasis on modelling the behaviour of materials and processes on a more detailed or fundamental basis. The application of fundamental modelling techniques to simulated various chemical phenomena in thermal reactor fuel systems are described in this paper. These methods include thermochemical modelling, kinetic and mass transfer modelling and atomistic simulation and examples of each approach are presented. In each of these applications a summary of the methods are discussed together with the assessment process adopted to provide the fundamental parameters which form the basis of the calculation. (author). 25 refs, 9 figs, 2 tabs.

  11. New Chemical Kinetics Approach for DSMC Applications to Nonequilibrium Flows, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — A new chemical kinetics model and database will be developed for aerothermodynamic analyses on entry vehicles. Unique features of this model include (1) the ability...

  12. Track models and radiation chemical yields

    International Nuclear Information System (INIS)

    Chatterjee, A.; Magee, J.L.

    1987-01-01

    The authors are concerned only with systems in which single track effects dominate and radiation chemical yields are sums of yields for individual tracks. The authors know that the energy deposits of heavy particle tracks are composed of spurs along the particle trajectory (about one-half of the energy) and a more diffuse pattern composed of the tracks of knock-on electrons, called the penumbra (about one-half of the energy). The simplest way to introduce the concept of a unified track model for heavy particles is to consider the special case of the track of a heavy particle with an LET below 0.2-0.3eV/A, which in practice limits us to protons, deuterons, or particles with energy above 100 MeV per nucleon. At these LET values, to a good approximation, spurs formed by the main particle track can be considered to remain isolated throughout the radiation chemical reactions

  13. Chemical Stability of Cd(II and Cu(II Ionic Imprinted Amino-Silica Hybrid Material in Solution Media

    Directory of Open Access Journals (Sweden)

    Buhani, Narsito, Nuryono, Eko Sri Kunarti

    2015-12-01

    Full Text Available Chemical stability of Cd(II and Cu(II ionic imprinted hybrid material of (i-Cd-HAS and i-Cu-HAS derived from silica modification with active compound (3-aminopropyl-trimethoxysilane (3-APTMS has been studied in solution media. Stability test was performed with HNO3 0.1 M (pH 1.35 to investigate material stability at low pH condition, CH3COONa 0.1 M (pH 5.22 for adsorption process optimum pH condition, and in the water (pH 9.34 for base condition. Material characteristics were carried out with infrared spectrophotometer (IR and atomic absorption spectrophotometer (AAS. At interaction time of 4 days in acid and neutral condition, i-Cd-HAS is more stable than i-Cu-HAS with % Si left in material 95.89 % (acid media, 43.82 % (close to neutral, and 9.39 % (base media.Keywords: chemical stability, amino-silica hybrid, ionic imprinting technique

  14. Chemical Stability of Cd(II and Cu(II Ionic Imprinted Amino-Silica Hybrid Material in Solution Media

    Directory of Open Access Journals (Sweden)

    Buhani Buhani

    2012-02-01

    Full Text Available Chemical stability of Cd(II and Cu(II ionic imprinted amino-silica (HAS material of (i-Cd-HAS and i-Cu-HAS derived from silica modification with active compound (3-aminopropyl-trimethoxysilane (3-APTMS has been studied in solution media.  Stability test was performed with HNO3 0.1 M (pH 1.35 to investigate material stability at low pH condition, acetat buffer at pH 5.22 for adsorption process optimum pH condition, and in the water (pH 9.34 for base condition.  Material characteristics were carried out with infrared spectrophotometer (IR and atomic absorption spectrophotometer (AAS.  At interaction time of 4 days in acid and neutral condition, i-Cd-HAS is more stable than i-Cu-HAS with % Si left in material 95.89 % (acid media, 43.82 % (close to neutral, and 9.39 % (base media.Keywords: chemical stability, amino-silica hybrid, ionic imprinting technique.

  15. Diabatic models with transferrable parameters for generalized chemical reactions

    International Nuclear Information System (INIS)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2017-01-01

    Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

  16. Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II

    Science.gov (United States)

    Maupin, C. Mark; Castillo, Norberto; Taraphder, Srabani; Tu, Chingkuang; McKenna, Robert; Silverman, David N.; Voth, Gregory A.

    2011-01-01

    In human carbonic anhydrase II (HCA II) the mutation of position 64 from histidine to alanine (H64A) disrupts the rate limiting proton transfer (PT) event, resulting in a reduction of the catalytic activity of the enzyme as compared to the wild-type. Potential of mean force (PMF) calculations utilizing the multistate empirical valence bond (MS-EVB) methodology for H64A HCA II give a PT free energy barrier significantly higher than that found in the wild-type enzyme. This high barrier, determined in the absence of exogenous buffer and assuming no additional ionizable residues in the PT pathway, indicates the likelihood of alternate enzyme pathways that utilize either ionizable enzyme residues (self-rescue) and/or exogenous buffers (chemical rescue). It has been shown experimentally that the catalytic activity of H64A HCA II can be chemically rescued to near wild type levels by the addition of the exogenous buffer 4-methylimidazole (4MI). Crystallographic studies have identified two 4MI binding sites, yet site specific mutations intended to disrupt 4MI binding have demonstrated these sites to be non-productive. In the present work MS-EVB simulations show that binding of 4MI near Thr199 in the H64A HCA II mutant, a binding site determined by NMR spectroscopy, results in a viable chemical rescue pathway. Additional viable rescue pathways are also identified where 4MI acts as a proton transport intermediary from the active site to ionizable residues on the rim of the active site, revealing a probable mode of action for the chemical rescue pathway PMID:21452838

  17. Ni(II immobilization by bio-apatite materials: Appraisal of chemical, thermal and combined treatments

    Directory of Open Access Journals (Sweden)

    Šljivić-Ivanović Marija

    2016-01-01

    Full Text Available Animal bones are natural and rich source of calcium hydroxyapatite (HAP, which was found to be a good sorbent material for heavy metals and radionuclides. Various treatments can reduce the content of bone organic phase and improve sorption properties. In this study, sorption capacities of raw bovine bones (B and samples obtained by chemical treatment with NaOH (BNaOH, by heating at 400 oC (B400 and by combined chemical and thermal treatment (BNaOH+400, were compared, using Ni(II ions as sorbates. Maximum sorption capacities increased in the order BII sorption was found to be complex, with participation of both HAP and organic phase (when present. Sequential extraction analysis was applied for testing the stability of Ni(II ions sorbed by BNaOH+400. Majority of Ni(II was found in residual phase (65% at lower level of sorbent loading, while with the increase of sorbent saturation carbonate fraction became dominant (39 %. According to the results, BNaOH+400 can be utilized in water purification systems. As an apatite based material with low organic content and high efficiency for Ni(II sorption, it is also a good candidate for in-situ soil remediation, particularly at lower contamination levels. [Projekat Ministarstva nauke Republike Srbije, br. III 43009

  18. Cumulus parameterizations in chemical transport models

    Science.gov (United States)

    Mahowald, Natalie M.; Rasch, Philip J.; Prinn, Ronald G.

    1995-12-01

    Global three-dimensional chemical transport models (CTMs) are valuable tools for studying processes controlling the distribution of trace constituents in the atmosphere. A major uncertainty in these models is the subgrid-scale parametrization of transport by cumulus convection. This study seeks to define the range of behavior of moist convective schemes and point toward more reliable formulations for inclusion in chemical transport models. The emphasis is on deriving convective transport from meteorological data sets (such as those from the forecast centers) which do not routinely include convective mass fluxes. Seven moist convective parameterizations are compared in a column model to examine the sensitivity of the vertical profile of trace gases to the parameterization used in a global chemical transport model. The moist convective schemes examined are the Emanuel scheme [Emanuel, 1991], the Feichter-Crutzen scheme [Feichter and Crutzen, 1990], the inverse thermodynamic scheme (described in this paper), two versions of a scheme suggested by Hack [Hack, 1994], and two versions of a scheme suggested by Tiedtke (one following the formulation used in the ECMWF (European Centre for Medium-Range Weather Forecasting) and ECHAM3 (European Centre and Hamburg Max-Planck-Institut) models [Tiedtke, 1989], and one formulated as in the TM2 (Transport Model-2) model (M. Heimann, personal communication, 1992). These convective schemes vary in the closure used to derive the mass fluxes, as well as the cloud model formulation, giving a broad range of results. In addition, two boundary layer schemes are compared: a state-of-the-art nonlocal boundary layer scheme [Holtslag and Boville, 1993] and a simple adiabatic mixing scheme described in this paper. Three tests are used to compare the moist convective schemes against observations. Although the tests conducted here cannot conclusively show that one parameterization is better than the others, the tests are a good measure of the

  19. Stochastic theory of nonequilibrium steady states. Part II: Applications in chemical biophysics

    International Nuclear Information System (INIS)

    Ge Hao; Qian Min; Qian Hong

    2012-01-01

    The mathematical theory of nonequilibrium steady state (NESS) has a natural application in open biochemical systems which have sustained source(s) and sink(s) in terms of a difference in their chemical potentials. After a brief introduction in Section , in Part II of this review, we present the widely studied biochemical enzyme kinetics, the workhorse of biochemical dynamic modeling, in terms of the theory of NESS (Section ). We then show that several phenomena in enzyme kinetics, including a newly discovered activation–inhibition switching (Section ) and the well-known non-Michaelis–Menten-cooperativity (Section ) and kinetic proofreading (Section ), are all consequences of the NESS of driven biochemical systems with associated cycle fluxes. Section is focused on nonlinear and nonequilibrium systems of biochemical reactions. We use the phosphorylation–dephosphorylation cycle (PdPC), one of the most important biochemical signaling networks, as an example (Section ). It starts with a brief introduction of the Delbrück–Gillespie process approach to mesoscopic biochemical kinetics (Sections ). We shall discuss the zeroth-order ultrasensitivity of PdPC in terms of a new concept — the temporal cooperativity (Sections ), as well as PdPC with feedback which leads to biochemical nonlinear bistability (Section ). Also, both are nonequilibrium phenomena. PdPC with a nonlinear feedback is kinetically isomorphic to a self-regulating gene expression network, hence the theory of NESS discussed here could have wide applications to many other biochemical systems.

  20. [Study on the terpenoids of chemical constituents of Buddleja purdomii (II)].

    Science.gov (United States)

    Gao, Yan; Cai, Li; Li, Hai-Yan; Li, Chong

    2007-06-01

    To study the chemical constituents of Buddleja purdomii W. W. Smith. The constituents were isolated and purified by various chromatographic methods and structurally identified by spectral analysis. 7 compounds were obtained as luteolin (I), luteolin-7-O-beta-D-glucoside (II), trans-caffeic acid (III), cis-caffeic acid (IV), beta-stiosterol (V), stigmasterol (VI), nonacosane (VII). All these compounds are obtained from this plant for the first time.

  1. CHEMICAL DIVERSITY IN THE ULTRA-FAINT DWARF GALAXY TUCANA II

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Alexander P.; Frebel, Anna; Ezzeddine, Rana [Department of Physics and Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Casey, Andrew R., E-mail: alexji@mit.edu [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge, CB3 0HA (United Kingdom)

    2016-11-20

    We present the first detailed chemical abundance study of the ultra-faint dwarf galaxy Tucana II, based on high-resolution Magellan/MIKE spectra of four red giant stars. The metallicities of these stars range from [Fe/H] = −3.2 to −2.6, and all stars are low in neutron-capture abundances ([Sr/Fe] and [Ba/Fe] < −1). However, a number of anomalous chemical signatures are present. One star is relatively metal-rich ([Fe/H] = −2.6) and shows [Na, α , Sc/Fe] < 0, suggesting an extended star formation history with contributions from AGB stars and SNe Ia. Two stars with [Fe/H] < −3 are mildly carbon-enhanced ([C/Fe] ∼ 0.7) and may be consistent with enrichment by faint supernovae, if such supernovae can produce neutron-capture elements. A fourth star with [Fe/H] = −3 is carbon-normal, and exhibits distinct light element abundance ratios from the carbon-enhanced stars. This carbon-normal star implies that at least two distinct nucleosynthesis sources, both possibly associated with Population III stars, contributed to the early chemical enrichment of this galaxy. Despite its very low luminosity, Tucana II shows a diversity of chemical signatures that preclude it from being a simple “one-shot” first galaxy yet still provide a window into star and galaxy formation in the early universe.

  2. CHEMICAL DIVERSITY IN THE ULTRA-FAINT DWARF GALAXY TUCANA II

    International Nuclear Information System (INIS)

    Ji, Alexander P.; Frebel, Anna; Ezzeddine, Rana; Casey, Andrew R.

    2016-01-01

    We present the first detailed chemical abundance study of the ultra-faint dwarf galaxy Tucana II, based on high-resolution Magellan/MIKE spectra of four red giant stars. The metallicities of these stars range from [Fe/H] = −3.2 to −2.6, and all stars are low in neutron-capture abundances ([Sr/Fe] and [Ba/Fe] < −1). However, a number of anomalous chemical signatures are present. One star is relatively metal-rich ([Fe/H] = −2.6) and shows [Na, α , Sc/Fe] < 0, suggesting an extended star formation history with contributions from AGB stars and SNe Ia. Two stars with [Fe/H] < −3 are mildly carbon-enhanced ([C/Fe] ∼ 0.7) and may be consistent with enrichment by faint supernovae, if such supernovae can produce neutron-capture elements. A fourth star with [Fe/H] = −3 is carbon-normal, and exhibits distinct light element abundance ratios from the carbon-enhanced stars. This carbon-normal star implies that at least two distinct nucleosynthesis sources, both possibly associated with Population III stars, contributed to the early chemical enrichment of this galaxy. Despite its very low luminosity, Tucana II shows a diversity of chemical signatures that preclude it from being a simple “one-shot” first galaxy yet still provide a window into star and galaxy formation in the early universe.

  3. Modeling the Chemical Complexity in Titan's Atmosphere

    Science.gov (United States)

    Vuitton, Veronique; Yelle, Roger; Klippenstein, Stephen J.; Horst, Sarah; Lavvas, Panayotis

    2018-06-01

    Titan's atmospheric chemistry is extremely complicated because of the multiplicity of chemical as well as physical processes involved. Chemical processes begin with the dissociation and ionization of the most abundant species, N2 and CH4, by a variety of energy sources, i.e. solar UV and X-ray photons, suprathermal electrons (reactions involving radicals as well as positive and negative ions, all possibly in some excited electronic and vibrational state. Heterogeneous chemistry at the surface of the aerosols could also play a significant role. The efficiency and outcome of these reactions depends strongly on the physical characteristics of the atmosphere, namely pressure and temperature, ranging from 1.5×103 to 10-10 mbar and from 70 to 200 K, respectively. Moreover, the distribution of the species is affected by molecular diffusion and winds as well as escape from the top of the atmosphere and condensation in the lower stratosphere.Photochemical and microphysical models are the keystones of our understanding of Titan's atmospheric chemistry. Their main objective is to compute the distribution and nature of minor chemical species (typically containing up to 6 carbon atoms) and haze particles, respectively. Density profiles are compared to the available observations, allowing to identify important processes and to highlight those that remain to be constrained in the laboratory, experimentally and/or theoretically. We argue that positive ion chemistry is at the origin of complex organic molecules, such as benzene, ammonia and hydrogen isocyanide while neutral-neutral radiative association reactions are a significant source of alkanes. We find that negatively charged macromolecules (m/z ~100) attract the abundant positive ions, which ultimately leads to the formation of the aerosols. We also discuss the possibility that an incoming flux of oxygen from Enceladus, another Saturn's satellite, is responsible for the presence of oxygen-bearing species in Titan's reductive

  4. UNCERTAINTIES IN GALACTIC CHEMICAL EVOLUTION MODELS

    International Nuclear Information System (INIS)

    Côté, Benoit; Ritter, Christian; Herwig, Falk; O’Shea, Brian W.; Pignatari, Marco; Jones, Samuel; Fryer, Chris L.

    2016-01-01

    We use a simple one-zone galactic chemical evolution model to quantify the uncertainties generated by the input parameters in numerical predictions for a galaxy with properties similar to those of the Milky Way. We compiled several studies from the literature to gather the current constraints for our simulations regarding the typical value and uncertainty of the following seven basic parameters: the lower and upper mass limits of the stellar initial mass function (IMF), the slope of the high-mass end of the stellar IMF, the slope of the delay-time distribution function of Type Ia supernovae (SNe Ia), the number of SNe Ia per M ⊙ formed, the total stellar mass formed, and the final mass of gas. We derived a probability distribution function to express the range of likely values for every parameter, which were then included in a Monte Carlo code to run several hundred simulations with randomly selected input parameters. This approach enables us to analyze the predicted chemical evolution of 16 elements in a statistical manner by identifying the most probable solutions, along with their 68% and 95% confidence levels. Our results show that the overall uncertainties are shaped by several input parameters that individually contribute at different metallicities, and thus at different galactic ages. The level of uncertainty then depends on the metallicity and is different from one element to another. Among the seven input parameters considered in this work, the slope of the IMF and the number of SNe Ia are currently the two main sources of uncertainty. The thicknesses of the uncertainty bands bounded by the 68% and 95% confidence levels are generally within 0.3 and 0.6 dex, respectively. When looking at the evolution of individual elements as a function of galactic age instead of metallicity, those same thicknesses range from 0.1 to 0.6 dex for the 68% confidence levels and from 0.3 to 1.0 dex for the 95% confidence levels. The uncertainty in our chemical evolution model

  5. Physical and Chemical Environmental Abstraction Model

    International Nuclear Information System (INIS)

    Nowak, E.

    2000-01-01

    As directed by a written development plan (CRWMS M and O 1999a), Task 1, an overall conceptualization of the physical and chemical environment (P/CE) in the emplacement drift is documented in this Analysis/Model Report (AMR). Included are the physical components of the engineered barrier system (EBS). The intended use of this descriptive conceptualization is to assist the Performance Assessment Department (PAD) in modeling the physical and chemical environment within a repository drift. It is also intended to assist PAD in providing a more integrated and complete in-drift geochemical model abstraction and to answer the key technical issues raised in the U.S. Nuclear Regulatory Commission (NRC) Issue Resolution Status Report (IRSR) for the Evolution of the Near-Field Environment (NFE) Revision 2 (NRC 1999). EBS-related features, events, and processes (FEPs) have been assembled and discussed in ''EBS FEPs/Degradation Modes Abstraction'' (CRWMS M and O 2000a). Reference AMRs listed in Section 6 address FEPs that have not been screened out. This conceptualization does not directly address those FEPs. Additional tasks described in the written development plan are recommended for future work in Section 7.3. To achieve the stated purpose, the scope of this document includes: (1) the role of in-drift physical and chemical environments in the Total System Performance Assessment (TSPA) (Section 6.1); (2) the configuration of engineered components (features) and critical locations in drifts (Sections 6.2.1 and 6.3, portions taken from EBS Radionuclide Transport Abstraction (CRWMS M and O 2000b)); (3) overview and critical locations of processes that can affect P/CE (Section 6.3); (4) couplings and relationships among features and processes in the drifts (Section 6.4); and (5) identities and uses of parameters transmitted to TSPA by some of the reference AMRs (Section 6.5). This AMR originally considered a design with backfill, and is now being updated (REV 00 ICN1) to address

  6. Chemical Transport Models on Accelerator Architectures

    Science.gov (United States)

    Linford, J.; Sandu, A.

    2008-12-01

    Heterogeneous multicore chipsets with many layers of polymorphic parallelism are becoming increasingly common in high-performance computing systems. Homogeneous co-processors with many streaming processors also offer unprecedented peak floating-point performance. Effective use of parallelism in these new chipsets is paramount. We present optimization techniques for 3D chemical transport models to take full advantage of emerging Cell Broadband Engine and graphical processing unit (GPU) technology. Our techniques achieve 2.15x the per-node performance of an IBM BlueGene/P on the Cell Broadband Engine, and a strongly-scalable 1.75x the per-node performance of an IBM BlueGene/P on an NVIDIA GeForce 8600.

  7. A kinetic model for chemical neurotransmission

    Science.gov (United States)

    Ramirez-Santiago, Guillermo; Martinez-Valencia, Alejandro; Fernandez de Miguel, Francisco

    Recent experimental observations in presynaptic terminals at the neuromuscular junction indicate that there are stereotyped patterns of cooperativeness in the fusion of adjacent vesicles. That is, a vesicle in hemifusion process appears on the side of a fused vesicle and which is followed by another vesicle in a priming state while the next one is in a docking state. In this talk we present a kinetic model for this morphological pattern in which each vesicle state previous to the exocytosis is represented by a kinetic state. This chain states kinetic model can be analyzed by means of a Master equation whose solution is simulated with the stochastic Gillespie algorithm. With this approach we have reproduced the responses to the basal release in the absence of stimulation evoked by the electrical activity and the phenomena of facilitation and depression of neuromuscular synapses. This model offers new perspectives to understand the underlying phenomena in chemical neurotransmission based on molecular interactions that result in the cooperativity between vesicles during neurotransmitter release. DGAPA Grants IN118410 and IN200914 and Conacyt Grant 130031.

  8. Chemical cleaning specification: few tube test model

    International Nuclear Information System (INIS)

    Hampton, L.V.; Simpson, J.L.

    1979-09-01

    The specification is for the waterside chemical cleaning of the 2 1/4 Cr - 1 Mo steel steam generator tubes. It describes the reagents and conditions for post-chemical cleaning passivation of the evaporator tubes

  9. Chemical Mechanism Solvers in Air Quality Models

    Directory of Open Access Journals (Sweden)

    John C. Linford

    2011-09-01

    Full Text Available The solution of chemical kinetics is one of the most computationally intensivetasks in atmospheric chemical transport simulations. Due to the stiff nature of the system,implicit time stepping algorithms which repeatedly solve linear systems of equations arenecessary. This paper reviews the issues and challenges associated with the construction ofefficient chemical solvers, discusses several families of algorithms, presents strategies forincreasing computational efficiency, and gives insight into implementing chemical solverson accelerated computer architectures.

  10. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J; Ramaroson, R [Office National d` Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1998-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  11. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J.; Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1997-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  12. The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

    Science.gov (United States)

    Côté, Benoit; O'Shea, Brian W.; Ritter, Christian; Herwig, Falk; Venn, Kim A.

    2017-02-01

    We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. This provides a consistent framework for comparing the best-fit solutions generated by our different models. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. This result supports the similar conclusions originally claimed by Romano & Starkenburg for Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of SNe Ia and the strength of galactic outflows, are substantially different and in fact mutually exclusive from one model to another. For the purpose of understanding how a galaxy evolves, we conclude that only reproducing the evolution of a limited number of elements is insufficient and can lead to misleading conclusions. More elements or additional constraints such as the Galaxy’s star-formation efficiency and the gas fraction are needed in order to break the degeneracy between the different modeling assumptions. Our results show that the successes and failures of chemical evolution models are predominantly driven by the input stellar yields, rather than by the complexity of the Galaxy model itself. Simple models such as OMEGA are therefore sufficient to test and validate stellar yields. OMEGA

  13. Modeling Complex Chemical Systems: Problems and Solutions

    Science.gov (United States)

    van Dijk, Jan

    2016-09-01

    Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

  14. Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.

    Science.gov (United States)

    Zhang, Hai-Mei; Chen, Shi-Lu

    2015-06-09

    The lack of dispersion in the B3LYP functional has been proposed to be the main origin of big errors in quantum chemical modeling of a few enzymes and transition metal complexes. In this work, the essential dispersion effects that affect quantum chemical modeling are investigated. With binuclear zinc isoaspartyl dipeptidase (IAD) as an example, dispersion is included in the modeling of enzymatic reactions by two different procedures, i.e., (i) geometry optimizations followed by single-point calculations of dispersion (approach I) and (ii) the inclusion of dispersion throughout geometry optimization and energy evaluation (approach II). Based on a 169-atom chemical model, the calculations show a qualitative consistency between approaches I and II in energetics and most key geometries, demonstrating that both approaches are available with the latter preferential since both geometry and energy are dispersion-corrected in approach II. When a smaller model without Arg233 (147 atoms) was used, an inconsistency was observed, indicating that the missing dispersion interactions are essentially responsible for determining equilibrium geometries. Other technical issues and mechanistic characteristics of IAD are also discussed, in particular with respect to the effects of Arg233.

  15. PARALLEL MEASUREMENT AND MODELING OF TRANSPORT IN THE DARHT II BEAMLINE ON ETA II

    International Nuclear Information System (INIS)

    Chambers, F W; Raymond, B A; Falabella, S; Lee, B S; Richardson, R A; Weir, J T; Davis, H A; Schultze, M E

    2005-01-01

    To successfully tune the DARHT II transport beamline requires the close coupling of a model of the beam transport and the measurement of the beam observables as the beam conditions and magnet settings are varied. For the ETA II experiment using the DARHT II beamline components this was achieved using the SUICIDE (Simple User Interface Connecting to an Integrated Data Environment) data analysis environment and the FITS (Fully Integrated Transport Simulation) model. The SUICIDE environment has direct access to the experimental beam transport data at acquisition and the FITS predictions of the transport for immediate comparison. The FITS model is coupled into the control system where it can read magnet current settings for real time modeling. We find this integrated coupling is essential for model verification and the successful development of a tuning aid for the efficient convergence on a useable tune. We show the real time comparisons of simulation and experiment and explore the successes and limitations of this close coupled approach

  16. Isomer shifts and chemical bonding in crystalline Sn(II) and Sn(IV) compounds

    International Nuclear Information System (INIS)

    Terra, J.; Guenzburger, D.

    1991-01-01

    First-principles self-consistent Local Density calculations of the electronic structure of clusters representing Sn(II) (SnO, SnF 2 , SnS, SnSe) and Sn(IV) (SnO 2 , SnF 4 ) crystalline compounds were performed. Values of the electron density at the Sn nucleus were obtained and related to measured values of the Moessbauer Isomer Shifts reported in the literature. The nuclear parameter of 119 Sn derived was ΔR/R=(1.58±0.14)x10 -4 . The chemical bonding in the solids was analysed and related to the electron densities obtained. (author)

  17. Testing of a one dimensional model for Field II calibration

    DEFF Research Database (Denmark)

    Bæk, David; Jensen, Jørgen Arendt; Willatzen, Morten

    2008-01-01

    Field II is a program for simulating ultrasound transducer fields. It is capable of calculating the emitted and pulse-echoed fields for both pulsed and continuous wave transducers. To make it fully calibrated a model of the transducer’s electro-mechanical impulse response must be included. We...... examine an adapted one dimensional transducer model originally proposed by Willatzen [9] to calibrate Field II. This model is modified to calculate the required impulse responses needed by Field II for a calibrated field pressure and external circuit current calculation. The testing has been performed...... to the calibrated Field II program for 1, 4, and 10 cycle excitations. Two parameter sets were applied for modeling, one real valued Pz27 parameter set, manufacturer supplied, and one complex valued parameter set found in literature, Alguer´o et al. [11]. The latter implicitly accounts for attenuation. Results show...

  18. Models and Modelling Tools for Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    2016-01-01

    The design, development and reliability of a chemical product and the process to manufacture it, need to be consistent with the end-use characteristics of the desired product. One of the common ways to match the desired product-process characteristics is through trial and error based experiments......-based framework is that in the design, development and/or manufacturing of a chemical product-process, the knowledge of the applied phenomena together with the product-process design details can be provided with diverse degrees of abstractions and details. This would allow the experimental resources...... to be employed for validation and fine-tuning of the solutions from the model-based framework, thereby, removing the need for trial and error experimental steps. Also, questions related to economic feasibility, operability and sustainability, among others, can be considered in the early stages of design. However...

  19. Asymmetric Gepner models II. Heterotic weight lifting

    Energy Technology Data Exchange (ETDEWEB)

    Gato-Rivera, B. [NIKHEF Theory Group, Kruislaan 409, 1098 SJ Amsterdam (Netherlands); Instituto de Fisica Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain); Schellekens, A.N., E-mail: t58@nikhef.n [NIKHEF Theory Group, Kruislaan 409, 1098 SJ Amsterdam (Netherlands); Instituto de Fisica Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain); IMAPP, Radboud Universiteit, Nijmegen (Netherlands)

    2011-05-21

    A systematic study of 'lifted' Gepner models is presented. Lifted Gepner models are obtained from standard Gepner models by replacing one of the N=2 building blocks and the E{sub 8} factor by a modular isomorphic N=0 model on the bosonic side of the heterotic string. The main result is that after this change three family models occur abundantly, in sharp contrast to ordinary Gepner models. In particular, more than 250 new and unrelated moduli spaces of three family models are identified. We discuss the occurrence of fractionally charged particles in these spectra.

  20. Asymmetric Gepner models II. Heterotic weight lifting

    International Nuclear Information System (INIS)

    Gato-Rivera, B.; Schellekens, A.N.

    2011-01-01

    A systematic study of 'lifted' Gepner models is presented. Lifted Gepner models are obtained from standard Gepner models by replacing one of the N=2 building blocks and the E 8 factor by a modular isomorphic N=0 model on the bosonic side of the heterotic string. The main result is that after this change three family models occur abundantly, in sharp contrast to ordinary Gepner models. In particular, more than 250 new and unrelated moduli spaces of three family models are identified. We discuss the occurrence of fractionally charged particles in these spectra.

  1. Modeling release of chemicals from multilayer materials into food

    Directory of Open Access Journals (Sweden)

    Huang Xiu-Ling

    2016-01-01

    Full Text Available The migration of chemicals from materials into food is predictable by various mathematical models. In this article, a general mathematical model is developed to quantify the release of chemicals through multilayer packaging films based on Fick's diffusion. The model is solved numerically to elucidate the effects of different diffusivity values of different layers, distribution of chemical between two adjacent layers and between material and food, mass transfer at the interface of material and food on the migration process.

  2. Integrating Seasonal Oscillations into Basel II Behavioural Scoring Models

    Directory of Open Access Journals (Sweden)

    Goran Klepac

    2007-09-01

    Full Text Available The article introduces a new methodology of temporal influence measurement (seasonal oscillations, temporal patterns for behavioural scoring development purposes. The paper shows how significant temporal variables can be recognised and then integrated into the behavioural scoring models in order to improve model performance. Behavioural scoring models are integral parts of the Basel II standard on Internal Ratings-Based Approaches (IRB. The IRB approach much more precisely reflects individual risk bank profile.A solution of the problem of how to analyze and integrate macroeconomic and microeconomic factors represented in time series into behavioural scorecard models will be shown in the paper by using the REF II model.

  3. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    Impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. These data are used in multi-media fate and exposure models, to calculate risk levels...... in an approximate way. The idea is that not all data needed in a multi-media fate and exposure model are completely independent and equally important, but that there are physical-chemical and biological relationships between sets of chemical properties. A statistical model is constructed to underpin this assumption...... and other indicators. ERA typically addresses one specific chemical, but in an LCIA, the number of chemicals encountered may be quite high, up to hundreds or thousands. This study explores the development of meta-models, which are supposed to reflect the “true”multi-media fate and exposure model...

  4. Chemical Leasing business models and corporate social responsibility.

    Science.gov (United States)

    Moser, Frank; Jakl, Thomas; Joas, Reihard; Dondi, Francesco

    2014-11-01

    Chemical Leasing is a service-oriented business model that shifts the focus from increasing sales volume of chemicals towards a value-added approach. Recent pilot projects have shown the economic benefits of introducing Chemical Leasing business models in a broad range of sectors. A decade after its introduction, the promotion of Chemical Leasing is still predominantly done by the public sector and international organizations. We show in this paper that awareness-raising activities to disseminate information on this innovative business model mainly focus on the economic benefits. We argue that selling Chemical Leasing business models solely on the grounds of economic and ecological considerations falls short of branding it as a corporate social responsibility initiative, which, for this paper, is defined as a stakeholder-oriented concept that extends beyond the organization's boundaries and is driven by an ethical understanding of the organization's responsibility for the impact of its business activities. For the analysis of Chemical Leasing business models, we introduce two case studies from the water purification and metal degreasing fields, focusing on employees and local communities as two specific stakeholder groups of the company introducing Chemical Leasing. The paper seeks to demonstrate that Chemical Leasing business models can be branded as a corporate social responsibility initiative by outlining the vast potential of Chemical Leasing to improve occupational health and safety and to strengthen the ability of companies to protect the environment from the adverse effects of the chemicals they apply.

  5. Chemical kinetic model uncertainty minimization through laminar flame speed measurements

    Science.gov (United States)

    Park, Okjoo; Veloo, Peter S.; Sheen, David A.; Tao, Yujie; Egolfopoulos, Fokion N.; Wang, Hai

    2016-01-01

    Laminar flame speed measurements were carried for mixture of air with eight C3-4 hydrocarbons (propene, propane, 1,3-butadiene, 1-butene, 2-butene, iso-butene, n-butane, and iso-butane) at the room temperature and ambient pressure. Along with C1-2 hydrocarbon data reported in a recent study, the entire dataset was used to demonstrate how laminar flame speed data can be utilized to explore and minimize the uncertainties in a reaction model for foundation fuels. The USC Mech II kinetic model was chosen as a case study. The method of uncertainty minimization using polynomial chaos expansions (MUM-PCE) (D.A. Sheen and H. Wang, Combust. Flame 2011, 158, 2358–2374) was employed to constrain the model uncertainty for laminar flame speed predictions. Results demonstrate that a reaction model constrained only by the laminar flame speed values of methane/air flames notably reduces the uncertainty in the predictions of the laminar flame speeds of C3 and C4 alkanes, because the key chemical pathways of all of these flames are similar to each other. The uncertainty in model predictions for flames of unsaturated C3-4 hydrocarbons remain significant without considering fuel specific laminar flames speeds in the constraining target data set, because the secondary rate controlling reaction steps are different from those in the saturated alkanes. It is shown that the constraints provided by the laminar flame speeds of the foundation fuels could reduce notably the uncertainties in the predictions of laminar flame speeds of C4 alcohol/air mixtures. Furthermore, it is demonstrated that an accurate prediction of the laminar flame speed of a particular C4 alcohol/air mixture is better achieved through measurements for key molecular intermediates formed during the pyrolysis and oxidation of the parent fuel. PMID:27890938

  6. Formal modeling of a system of chemical reactions under uncertainty.

    Science.gov (United States)

    Ghosh, Krishnendu; Schlipf, John

    2014-10-01

    We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

  7. Bayesian inference of chemical kinetic models from proposed reactions

    KAUST Repository

    Galagali, Nikhil; Marzouk, Youssef M.

    2015-01-01

    © 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model

  8. Predictive Models and Computational Toxicology (II IBAMTOX)

    Science.gov (United States)

    EPA’s ‘virtual embryo’ project is building an integrative systems biology framework for predictive models of developmental toxicity. One schema involves a knowledge-driven adverse outcome pathway (AOP) framework utilizing information from public databases, standardized ontologies...

  9. Nyala and Bushbuck II: A Harvesting Model.

    Science.gov (United States)

    Fay, Temple H.; Greeff, Johanna C.

    1999-01-01

    Adds a cropping or harvesting term to the animal overpopulation model developed in Part I of this article. Investigates various harvesting strategies that might suggest a solution to the overpopulation problem without actually culling any animals. (ASK)

  10. Base Flow Model Validation, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The program focuses on turbulence modeling enhancements for predicting high-speed rocket base flows. A key component of the effort is the collection of high-fidelity...

  11. Recent Progress in the Chemical Synthesis of Class II and S-Glycosylated Bacteriocins

    Directory of Open Access Journals (Sweden)

    François Bédard

    2018-05-01

    Full Text Available A wide variety of antimicrobial peptides produced by lactic acid bacteria (LAB have been identified and studied in the last decades. Known as bacteriocins, these ribosomally synthesized peptides inhibit the growth of a wide range of bacterial species through numerous mechanisms and show a great variety of spectrum of activity. With their great potential as antimicrobial additives and alternatives to traditional antibiotics in food preservation and handling, animal production and in veterinary and medical medicine, the demand for bacteriocins is rapidly increasing. Bacteriocins are most often produced by fermentation but, in several cases, the low isolated yields and difficulties associated with their purification seriously limit their use on a large scale. Chemical synthesis has been proposed for their production and recent advances in peptide synthesis methodologies have allowed the preparation of several bacteriocins. Moreover, the significant cost reduction for peptide synthesis reagents and building blocks has made chemical synthesis of bacteriocins more attractive and competitive. From a protein engineering point of view, the chemical approach offers many advantages such as the possibility to rapidly perform amino acid substitution, use unnatural or modified residues, and make backbone and side chain modifications to improve potency, modify the activity spectrum or increase the stability of the targeted bacteriocin. This review summarized synthetic approaches that have been developed and used in recent years to allow the preparation of class IIa bacteriocins and S-linked glycopeptides from LAB. Synthetic strategies such as the use of pseudoprolines, backbone protecting groups, microwave irradiations, selective disulfide bridge formation and chemical ligations to prepare class II and S-glycosylsated bacteriocins are discussed.

  12. Coupling between solute transport and chemical reactions models

    International Nuclear Information System (INIS)

    Samper, J.; Ajora, C.

    1993-01-01

    During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs

  13. Mineral vein dynamics modelling (FRACS II)

    International Nuclear Information System (INIS)

    Urai, J.; Virgo, S.; Arndt, M.

    2016-08-01

    The Mineral Vein Dynamics Modeling group ''FRACS'' started out as a team of 7 research groups in its first phase and continued with a team of 5 research groups at the Universities of Aachen, Tuebingen, Karlsruhe, Mainz and Glasgow during its second phase ''FRACS 11''. The aim of the group was to develop an advanced understanding of the interplay between fracturing, fluid flow and fracture healing with a special emphasis on the comparison of field data and numerical models. Field areas comprised the Oman mountains in Oman (which where already studied in detail in the first phase), a siliciclastic sequence in the Internal Ligurian Units in Italy (closed to Sestri Levante) and cores of Zechstein carbonates from a Lean Gas reservoir in Northern Germany. Numerical models of fracturing, sealing and interaction with fluid that were developed in phase I where expanded in phase 11. They were used to model small scale fracture healing by crystal growth and the resulting influence on flow, medium scale fracture healing and its influence on successive fracturing and healing, as well as large scale dynamic fluid flow through opening and closing fractures and channels as a function of fluid overpressure. The numerical models were compared with structures in the field and we were able to identify first proxies for mechanical vein-hostrock properties and fluid overpressures versus tectonic stresses. Finally we propose a new classification of stylolites based on numerical models and observations in the Zechstein cores and continued to develop a new stress inversion tool to use stylolites to estimate depth of their formation.

  14. Mineral vein dynamics modelling (FRACS II)

    Energy Technology Data Exchange (ETDEWEB)

    Urai, J.; Virgo, S.; Arndt, M. [RWTH Aachen (Germany); and others

    2016-08-15

    The Mineral Vein Dynamics Modeling group ''FRACS'' started out as a team of 7 research groups in its first phase and continued with a team of 5 research groups at the Universities of Aachen, Tuebingen, Karlsruhe, Mainz and Glasgow during its second phase ''FRACS 11''. The aim of the group was to develop an advanced understanding of the interplay between fracturing, fluid flow and fracture healing with a special emphasis on the comparison of field data and numerical models. Field areas comprised the Oman mountains in Oman (which where already studied in detail in the first phase), a siliciclastic sequence in the Internal Ligurian Units in Italy (closed to Sestri Levante) and cores of Zechstein carbonates from a Lean Gas reservoir in Northern Germany. Numerical models of fracturing, sealing and interaction with fluid that were developed in phase I where expanded in phase 11. They were used to model small scale fracture healing by crystal growth and the resulting influence on flow, medium scale fracture healing and its influence on successive fracturing and healing, as well as large scale dynamic fluid flow through opening and closing fractures and channels as a function of fluid overpressure. The numerical models were compared with structures in the field and we were able to identify first proxies for mechanical vein-hostrock properties and fluid overpressures versus tectonic stresses. Finally we propose a new classification of stylolites based on numerical models and observations in the Zechstein cores and continued to develop a new stress inversion tool to use stylolites to estimate depth of their formation.

  15. NGC1300 dynamics - II. The response models

    Science.gov (United States)

    Kalapotharakos, C.; Patsis, P. A.; Grosbøl, P.

    2010-10-01

    We study the stellar response in a spectrum of potentials describing the barred spiral galaxy NGC1300. These potentials have been presented in a previous paper and correspond to three different assumptions as regards the geometry of the galaxy. For each potential we consider a wide range of Ωp pattern speed values. Our goal is to discover the geometries and the Ωp supporting specific morphological features of NGC1300. For this purpose we use the method of response models. In order to compare the images of NGC1300 with the density maps of our models, we define a new index which is a generalization of the Hausdorff distance. This index helps us to find out quantitatively which cases reproduce specific features of NGC1300 in an objective way. Furthermore, we construct alternative models following a Schwarzschild-type technique. By this method we vary the weights of the various energy levels, and thus the orbital contribution of each energy, in order to minimize the differences between the response density and that deduced from the surface density of the galaxy, under certain assumptions. We find that the models corresponding to Ωp ~ 16 and 22 kms-1kpc-1 are able to reproduce efficiently certain morphological features of NGC1300, with each one having its advantages and drawbacks. Based on observations collected at the European Southern Observatory, Chile: programme ESO 69.A-0021. E-mail: ckalapot@phys.uoa.gr (CK); patsis@academyofathens.gr (PAP); pgrosbol@eso.org (PG)

  16. Chemical and biological effects of heavy distillate recycle in the SRC-II process

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, B.W.; Pelroy, R.A.; Anderson, R.P.; Freel, J.

    1983-12-01

    Recent work from the Merriam Laboratory continuous coal liquefaction units shows that heavy distillate from the SRC-II process can be recycled to extinction, and hence a distillate product boiling entirely below 310/sup 0/C (590/sup 0/F) (or other selected boiling points) is feasible. In these runs distillate yield was not reduced; gas make was unaffected; and hydrogen consumption was increased only slightly, in keeping with the generally higher hydrogen content of lighter end products. Total distillate yield (C/sub 5/-590/sup 0/F) was 56 wt %, MAF coal in runs with subbituminous coal from the Amax Belle Ayr mine. Product endpoint is well below 371/sup 0/C (700/sup 0/F), the temperature above which coal distillates appear to become genotoxic; and the product was shown to be free of mutagenic activity in the Ames test. Chemical analyses showed both the < 270/sup 0/C (< 518/sup 0/F) and the < 310/sup 0/C (< 590/sup 0/F) distillates to be essentially devoid of several reference polycyclic compounds known to be carcinogenic in laboratory animals. Tests for tumorigenic or carcinogenic activity were not carried out on these materials. However, a comparison of chemical data from the Merriam heavy distillate samples with data on the other SRC-II distillates where carcinogenesis or tumorigenesis data is available leads to the expectation that < 371/sup 0/C (< 700/sup 0/F) materials from the Merriam Laboratory will have greatly reduced tumorigenic and carcinogenic activity in skin painting tests. Other studies suggest the product should be more readily upgraded than full-range (C/sub 5/-900/sup 0/F) distillate.

  17. Simulation modeling and analysis in safety. II

    International Nuclear Information System (INIS)

    Ayoub, M.A.

    1981-01-01

    The paper introduces and illustrates simulation modeling as a viable approach for dealing with complex issues and decisions in safety and health. The author details two studies: evaluation of employee exposure to airborne radioactive materials and effectiveness of the safety organization. The first study seeks to define a policy to manage a facility used in testing employees for radiation contamination. An acceptable policy is one that would permit the testing of all employees as defined under regulatory requirements, while not exceeding available resources. The second study evaluates the relationship between safety performance and the characteristics of the organization, its management, its policy, and communication patterns among various functions and levels. Both studies use models where decisions are reached based on the prevailing conditions and occurrence of key events within the simulation environment. Finally, several problem areas suitable for simulation studies are highlighted. (Auth.)

  18. Engineered Barrier System: Physical and Chemical Environment Model

    International Nuclear Information System (INIS)

    Jolley, D. M.; Jarek, R.; Mariner, P.

    2004-01-01

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports

  19. Developmental Effects of the ToxCast™ Phase I and Phase II Chemicals in Caenorhabditis elegans and Corresponding Responses in Zebrafish, Rats, and Rabbits

    Science.gov (United States)

    Boyd, Windy A.; Smith, Marjolein V.; Co, Caroll A.; Pirone, Jason R.; Rice, Julie R.; Shockley, Keith R.; Freedman, Jonathan H.

    2015-01-01

    Background: Modern toxicology is shifting from an observational to a mechanistic science. As part of this shift, high-throughput toxicity assays are being developed using alternative, nonmammalian species to prioritize chemicals and develop prediction models of human toxicity. Methods: The nematode Caenorhabditis elegans (C. elegans) was used to screen the U.S. Environmental Protection Agency’s (EPA’s) ToxCast™ Phase I and Phase II libraries, which contain 292 and 676 chemicals, respectively, for chemicals leading to decreased larval development and growth. Chemical toxicity was evaluated using three parameters: a biologically defined effect size threshold, half-maximal activity concentration (AC50), and lowest effective concentration (LEC). Results: Across both the Phase I and Phase II libraries, 62% of the chemicals were classified as active ≤ 200 μM in the C. elegans assay. Chemical activities and potencies in C. elegans were compared with those from two zebrafish embryonic development toxicity studies and developmental toxicity data for rats and rabbits. Concordance of chemical activity was higher between C. elegans and one zebrafish assay across Phase I chemicals (79%) than with a second zebrafish assay (59%). Using C. elegans or zebrafish to predict rat or rabbit developmental toxicity resulted in balanced accuracies (the average value of the sensitivity and specificity for an assay) ranging from 45% to 53%, slightly lower than the concordance between rat and rabbit (58%). Conclusions: Here, we present an assay that quantitatively and reliably describes the effects of chemical toxicants on C. elegans growth and development. We found significant overlap in the activity of chemicals in the ToxCast™ libraries between C. elegans and zebrafish developmental screens. Incorporating C. elegans toxicological assays as part of a battery of in vitro and in vivo assays provides additional information for the development of models to predict a chemical

  20. System modeling and simulation at EBR-II

    International Nuclear Information System (INIS)

    Dean, E.M.; Lehto, W.K.; Larson, H.A.

    1986-01-01

    The codes being developed and verified using EBR-II data are the NATDEMO, DSNP and CSYRED. NATDEMO is a variation of the Westinghouse DEMO code coupled to the NATCON code previously used to simulate perturbations of reactor flow and inlet temperature and loss-of-flow transients leading to natural convection in EBR-II. CSYRED uses the Continuous System Modeling Program (CSMP) to simulate the EBR-II core, including power, temperature, control-rod movement reactivity effects and flow and is used primarily to model reactivity induced power transients. The Dynamic Simulator for Nuclear Power Plants (DSNP) allows a whole plant, thermal-hydraulic simulation using specific component and system models called from libraries. It has been used to simulate flow coastdown transients, reactivity insertion events and balance-of-plant perturbations

  1. Argonne Bubble Experiment Thermal Model Development II

    Energy Technology Data Exchange (ETDEWEB)

    Buechler, Cynthia Eileen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-07-01

    This report describes the continuation of the work reported in “Argonne Bubble Experiment Thermal Model Development”. The experiment was performed at Argonne National Laboratory (ANL) in 2014. A rastered 35 MeV electron beam deposited power in a solution of uranyl sulfate, generating heat and radiolytic gas bubbles. Irradiations were performed at three beam power levels, 6, 12 and 15 kW. Solution temperatures were measured by thermocouples, and gas bubble behavior was observed. This report will describe the Computational Fluid Dynamics (CFD) model that was developed to calculate the temperatures and gas volume fractions in the solution vessel during the irradiations. The previous report described an initial analysis performed on a geometry that had not been updated to reflect the as-built solution vessel. Here, the as-built geometry is used. Monte-Carlo N-Particle (MCNP) calculations were performed on the updated geometry, and these results were used to define the power deposition profile for the CFD analyses, which were performed using Fluent, Ver. 16.2. CFD analyses were performed for the 12 and 15 kW irradiations, and further improvements to the model were incorporated, including the consideration of power deposition in nearby vessel components, gas mixture composition, and bubble size distribution. The temperature results of the CFD calculations are compared to experimental measurements.

  2. Approach to chemical equilibrium in thermal models

    International Nuclear Information System (INIS)

    Boal, D.H.

    1984-01-01

    The experimentally measured (μ - , charged particle)/(μ - ,n) and (p,n/p,p') ratios for the emission of energetic nucleons are used to estimate the time evolution of a system of secondary nucleons produced in a direct interaction of a projectile or captured muon. The values of these ratios indicate that chemical equilibrium is not achieved among the secondary nucleons in noncomposite induced reactions, and this restricts the time scale for the emission of energetic nucleons to be about 0.7 x 10 -23 sec. It is shown that the reason why thermal equilibrium can be reached so rapidly for a particular nucleon species is that the sum of the particle spectra produced in multiple direct reactions looks surprisingly thermal. The rate equations used to estimate the reaction times for muon and nucleon induced reactions are then applied to heavy ion collisions, and it is shown that chemical equilibrium can be reached more rapidly, as one would expect

  3. Modeling of the hERG K+ Channel Blockage Using Online Chemical Database and Modeling Environment (OCHEM).

    Science.gov (United States)

    Li, Xiao; Zhang, Yuan; Li, Huanhuan; Zhao, Yong

    2017-12-01

    Human ether-a-go-go related gene (hERG) K+ channel plays an important role in cardiac action potential. Blockage of hERG channel may result in long QT syndrome (LQTS), even cause sudden cardiac death. Many drugs have been withdrawn from the market because of the serious hERG-related cardiotoxicity. Therefore, it is quite essential to estimate the chemical blockage of hERG in the early stage of drug discovery. In this study, a diverse set of 3721 compounds with hERG inhibition data was assembled from literature. Then, we make full use of the Online Chemical Modeling Environment (OCHEM), which supplies rich machine learning methods and descriptor sets, to build a series of classification models for hERG blockage. We also generated two consensus models based on the top-performing individual models. The consensus models performed much better than the individual models both on 5-fold cross validation and external validation. Especially, consensus model II yielded the prediction accuracy of 89.5 % and MCC of 0.670 on external validation. This result indicated that the predictive power of consensus model II should be stronger than most of the previously reported models. The 17 top-performing individual models and the consensus models and the data sets used for model development are available at https://ochem.eu/article/103592. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. The application of chemical leasing business models in Mexico.

    Science.gov (United States)

    Schwager, Petra; Moser, Frank

    2006-03-01

    To better address the requirements of the changing multilateral order, the United Nations Industrial Development Organization (UNIDO) Cleaner Production Programme, in 2004, developed the new Sustainable Industrial Resource Management (SIRM) approach. This approach is in accordance with the principles decided at the United Nations Conference on Environment and Development (UNCED) in Rio de Janeiro, Brazil in 1992. Unlike the traditional approaches to environmental management, the SIRM concept captures the idea of achieving sustainable industrial development through the implementation of circular material and energy flows in the entire production chain and reduction of the amount of material and energy used with greater efficiency solutions. The SIRM approach seeks to develop new models to encourage a shift from selling products to supplying services, modifying, in this manner, the supplier/user relationship and resulting in a win-win situation for the economy and the environment. Chemical Leasing represents such a new service-oriented business model and is currently being promoted by UNIDO's Cleaner Production Programme. MAIN FEATURES. One of the potential approaches to address the problems related to ineffective use and over-consumption of chemicals is the development and implementation of Chemical Leasing business models. These provide concrete solutions to the effective management of chemicals and on the ways negative releases to the environment can be reduced. The Chemical Leasing approach is a strategy that addresses the obligations of the changing international chemicals policy by focusing on a more service-oriented strategy. Mexico is one of the countries that were selected for the implementation of UNIDO's demonstration project to promote Chemical Leasing models in the country. The target sector of this project is the chemical industry, which is expected to shift their traditional business concept towards a more service and value-added approach. This is

  5. Horns Rev II, 2-D Model Tests

    DEFF Research Database (Denmark)

    Andersen, Thomas Lykke; Frigaard, Peter

    This report present the results of 2D physical model tests carried out in the shallow wave flume at Dept. of Civil Engineering, Aalborg University (AAU), on behalf of Energy E2 A/S part of DONG Energy A/S, Denmark. The objective of the tests was: to investigate the combined influence of the pile...... diameter to water depth ratio and the wave hight to water depth ratio on wave run-up of piles. The measurements should be used to design access platforms on piles....

  6. The theoretical and computational models of the GASFLOW-II code

    International Nuclear Information System (INIS)

    Travis, J.R.

    1999-01-01

    GASFLOW-II is a finite-volume computer code that solves the time-dependent compressible Navier-Stokes equations for multiple gas species in a dispersed liquid water two-phase medium. The fluid-dynamics algorithm is coupled to the chemical kinetics of combusting gases to simulate diffusion or propagating flames in complex geometries of nuclear containments. GASFLOW-II is therefore able to predict gaseous distributions and thermal and pressure loads on containment structures and safety related equipment in the event combustion occurs. Current developments of GASFLOW-II are focused on hydrogen distribution, mitigation measures including carbon dioxide inerting, and possible combustion events in nuclear reactor containments. Fluid turbulence is calculated to enhance the transport and mixing of gases in rooms and volumes that may be connected by a ventilation system. Condensation, vaporization, and heat transfer to walls, floors, ceilings, internal structures, and within the fluid are calculated to model the appropriate mass and energy sinks. (author)

  7. PEP-II vacuum system pressure profile modeling using EXCEL

    International Nuclear Information System (INIS)

    Nordby, M.; Perkins, C.

    1994-06-01

    A generic, adaptable Microsoft EXCEL program to simulate molecular flow in beam line vacuum systems is introduced. Modeling using finite-element approximation of the governing differential equation is discussed, as well as error estimation and program capabilities. The ease of use and flexibility of the spreadsheet-based program is demonstrated. PEP-II vacuum system models are reviewed and compared with analytical models

  8. Parameter Estimates in Differential Equation Models for Chemical Kinetics

    Science.gov (United States)

    Winkel, Brian

    2011-01-01

    We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…

  9. Learning of Chemical Equilibrium through Modelling-Based Teaching

    Science.gov (United States)

    Maia, Poliana Flavia; Justi, Rosaria

    2009-01-01

    This paper presents and discusses students' learning process of chemical equilibrium from a modelling-based approach developed from the use of the "Model of Modelling" diagram. The investigation was conducted in a regular classroom (students 14-15 years old) and aimed at discussing how modelling-based teaching can contribute to students…

  10. Chemical Kinetic Modeling of 2-Methylhexane Combustion

    KAUST Repository

    Mohamed, Samah Y.; Sarathy, Mani

    2015-01-01

    necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values

  11. A grand model for chemical product design

    DEFF Research Database (Denmark)

    Fung, Ka Y.; Ng, Ka M.; Zhang, Lei

    2016-01-01

    , a pricing model, an economic model as well as factors such as company strategy, government policies and regulations. This article introduces the model and highlights selected aspects of the model with two case studies. One is a die attach adhesive that illustrates how pricing affects profitability, and how...... product composition changes with market conditions. Another is a hand lotion that illustrates how product quality affects the profit.(C) 2016 Elsevier Ltd. All rights reserved....

  12. Detailed Chemical Kinetic Modeling of Hydrazine Decomposition

    Science.gov (United States)

    Meagher, Nancy E.; Bates, Kami R.

    2000-01-01

    The purpose of this research project is to develop and validate a detailed chemical kinetic mechanism for gas-phase hydrazine decomposition. Hydrazine is used extensively in aerospace propulsion, and although liquid hydrazine is not considered detonable, many fuel handling systems create multiphase mixtures of fuels and fuel vapors during their operation. Therefore, a thorough knowledge of the decomposition chemistry of hydrazine under a variety of conditions can be of value in assessing potential operational hazards in hydrazine fuel systems. To gain such knowledge, a reasonable starting point is the development and validation of a detailed chemical kinetic mechanism for gas-phase hydrazine decomposition. A reasonably complete mechanism was published in 1996, however, many of the elementary steps included had outdated rate expressions and a thorough investigation of the behavior of the mechanism under a variety of conditions was not presented. The current work has included substantial revision of the previously published mechanism, along with a more extensive examination of the decomposition behavior of hydrazine. An attempt to validate the mechanism against the limited experimental data available has been made and was moderately successful. Further computational and experimental research into the chemistry of this fuel needs to be completed.

  13. Property Model-Based Chemcal Substitution and Chemical Formulation Design

    DEFF Research Database (Denmark)

    Jhamb, Spardha Virendra; Liang, Xiaodong; Hukkerikar, Amol Shivajirao

    Chemical-based products including structured product formulations and single molecule products have proven to be a boon to mankind and have been a significant part of our economies. Our life and the changes around us cannot be imagined without the presence or involvement of chemicals. But like...... with environmentally benign chemicals. Additionally, the decisions taken during chemical product design also have an impact on the process and product performance and are influenced by company strategy, availability of market and government policies [2]. Hence, undoubtedly there is a need to develop a systematic...... [3] will also be highlighted. A set of new group contribution-based models for a number of useful properties of amino acids will be presented. Through examples on substitution of chemicals from chemical-based products from various sectors namely cosmetics and personal care, pharmaceutical and food...

  14. Prediction of Chemical Function: Model Development and Application

    Science.gov (United States)

    The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (...

  15. Importance of predictor variables for models of chemical function

    Data.gov (United States)

    U.S. Environmental Protection Agency — Importance of random forest predictors for all classification models of chemical function. This dataset is associated with the following publication: Isaacs , K., M....

  16. A chemical model for the interstellar medium in galaxies

    OpenAIRE

    Bovino, S.; Grassi, Tommaso; Capelo, P. R.; Schleicher, D. R. G.; Banerjee, R.

    2016-01-01

    Aims: We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation, and non-equilibrium versus equilibrium metal cooling approximations on the transition between the gas phases in the interstellar medium. Methods: The microphysics was modelled by employing the public chemistry package KROME, and the chemical networks were tested to work in a wide range of densities and temp...

  17. A Comparison of Predictive Thermo and Water Solvation Property Prediction Tools and Experimental Data for Selected Traditional Chemical Warfare Agents and Simulants II: COSMO RS and COSMOTherm

    Science.gov (United States)

    2017-04-01

    SELECTED TRADITIONAL CHEMICAL WARFARE AGENTS AND SIMULANTS II: COSMO-RS AND COSMOTHERM ECBC-TR-1454 Jerry B. Cabalo RESEARCH AND TECHNOLOGY...Traditional Chemical Warfare Agents and Simulants II: COSMO-RS and COSMOTherm 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER CB10115...in the ADF 2012 suite of programs for the physico- chemical properties of a set of traditional chemical warfare agents and selected simulants. To

  18. NONLINEAR MODEL PREDICTIVE CONTROL OF CHEMICAL PROCESSES

    Directory of Open Access Journals (Sweden)

    SILVA R. G.

    1999-01-01

    Full Text Available A new algorithm for model predictive control is presented. The algorithm utilizes a simultaneous solution and optimization strategy to solve the model's differential equations. The equations are discretized by equidistant collocation, and along with the algebraic model equations are included as constraints in a nonlinear programming (NLP problem. This algorithm is compared with the algorithm that uses orthogonal collocation on finite elements. The equidistant collocation algorithm results in simpler equations, providing a decrease in computation time for the control moves. Simulation results are presented and show a satisfactory performance of this algorithm.

  19. Computing Models of CDF and D0 in Run II

    International Nuclear Information System (INIS)

    Lammel, S.

    1997-05-01

    The next collider run of the Fermilab Tevatron, Run II, is scheduled for autumn of 1999. Both experiments, the Collider Detector at Fermilab (CDF) and the D0 experiment are being modified to cope with the higher luminosity and shorter bunchspacing of the Tevatron. New detector components, higher event complexity, and an increased data volume require changes from the data acquisition systems up to the analysis systems. In this paper we present a summary of the computing models of the two experiments for Run II

  20. Computing Models of CDF and D0 in Run II

    International Nuclear Information System (INIS)

    Lammel, S.

    1997-01-01

    The next collider run of the Fermilab Tevatron, Run II, is scheduled for autumn of 1999. Both experiments, the Collider Detector at Fermilab (CDF) and the D0 experiment are being modified to cope with the higher luminosity and shorter bunch spacing of the Tevatron. New detector components, higher event complexity, and an increased data volume require changes from the data acquisition systems up to the analysis systems. In this paper we present a summary of the computing models of the two experiments for Run II

  1. Thermodynamically consistent model calibration in chemical kinetics

    Directory of Open Access Journals (Sweden)

    Goutsias John

    2011-05-01

    Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

  2. Center for Integrated Nanotechnologies (CINT) Chemical Release Modeling Evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Stirrup, Timothy Scott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-12-20

    This evaluation documents the methodology and results of chemical release modeling for operations at Building 518, Center for Integrated Nanotechnologies (CINT) Core Facility. This evaluation is intended to supplement an update to the CINT [Standalone] Hazards Analysis (SHA). This evaluation also updates the original [Design] Hazards Analysis (DHA) completed in 2003 during the design and construction of the facility; since the original DHA, additional toxic materials have been evaluated and modeled to confirm the continued low hazard classification of the CINT facility and operations. This evaluation addresses the potential catastrophic release of the current inventory of toxic chemicals at Building 518 based on a standard query in the Chemical Information System (CIS).

  3. On microscopic simulations of systems with model chemical reactions

    International Nuclear Information System (INIS)

    Gorecki, J.; Gorecka, J.N.

    1998-01-01

    Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

  4. Modeling Fe II Emission and Revised Fe II (UV) Empirical Templates for the Seyfert 1 Galaxy I Zw 1

    Science.gov (United States)

    Bruhweiler, F.; Verner, E.

    2008-03-01

    We use the narrow-lined broad-line region (BLR) of the Seyfert 1 galaxy, I Zw 1, as a laboratory for modeling the ultraviolet (UV) Fe II 2100-3050 Å emission complex. We calculate a grid of Fe II emission spectra representative of BLR clouds and compare them with the observed I Zw 1 spectrum. Our predicted spectrum for log [nH/(cm -3) ] = 11.0, log [ΦH/(cm -2 s-1) ] = 20.5, and ξ/(1 km s-1) = 20, using Cloudy and an 830 level model atom for Fe II with energies up to 14.06 eV, gives a better fit to the UV Fe II emission than models with fewer levels. Our analysis indicates (1) the observed UV Fe II emission must be corrected for an underlying Fe II pseudocontinuum; (2) Fe II emission peaks can be misidentified as that of other ions in active galactic nuclei (AGNs) with narrow-lined BLRs possibly affecting deduced physical parameters; (3) the shape of 4200-4700 Å Fe II emission in I Zw 1 and other AGNs is a relative indicator of narrow-line region (NLR) and BLR Fe II emission; (4) predicted ratios of Lyα, C III], and Fe II emission relative to Mg II λ2800 agree with extinction corrected observed I Zw 1 fluxes, except for C IV λ1549 (5) the sensitivity of Fe II emission strength to microturbulence ξ casts doubt on existing relative Fe/Mg abundances derived from Fe II (UV)/Mg II flux ratios. Our calculated Fe II emission spectra, suitable for BLRs in AGNs, are available at http://iacs.cua.edu/people/verner/FeII. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 05-26555.

  5. Separation of Corn Fiber and Conversion to Fuels and Chemicals Phase II: Pilot-scale Operation

    Energy Technology Data Exchange (ETDEWEB)

    Abbas, Charles; Beery, Kyle; Orth, Rick; Zacher, Alan

    2007-09-28

    The purpose of the Department of Energy (DOE)-supported corn fiber conversion project, “Separation of Corn Fiber and Conversion to Fuels and Chemicals Phase II: Pilot-scale Operation” is to develop and demonstrate an integrated, economical process for the separation of corn fiber into its principal components to produce higher value-added fuel (ethanol and biodiesel), nutraceuticals (phytosterols), chemicals (polyols), and animal feed (corn fiber molasses). This project has successfully demonstrated the corn fiber conversion process on the pilot scale, and ensured that the process will integrate well into existing ADM corn wet-mills. This process involves hydrolyzing the corn fiber to solubilize 50% of the corn fiber as oligosaccharides and soluble protein. The solubilized fiber is removed and the remaining fiber residue is solvent extracted to remove the corn fiber oil, which contains valuable phytosterols. The extracted oil is refined to separate the phytosterols and the remaining oil is converted to biodiesel. The de-oiled fiber is enzymatically hydrolyzed and remixed with the soluble oligosaccharides in a fermentation vessel where it is fermented by a recombinant yeast, which is capable of fermenting the glucose and xylose to produce ethanol. The fermentation broth is distilled to remove the ethanol. The stillage is centrifuged to separate the yeast cell mass from the soluble components. The yeast cell mass is sold as a high-protein yeast cream and the remaining sugars in the stillage can be purified to produce a feedstock for catalytic conversion of the sugars to polyols (mainly ethylene glycol and propylene glycol) if desirable. The remaining materials from the purification step and any materials remaining after catalytic conversion are concentrated and sold as a corn fiber molasses. Additional high-value products are being investigated for the use of the corn fiber as a dietary fiber sources.

  6. SDSS-II: Determination of shape and color parameter coefficients for SALT-II fit model

    Energy Technology Data Exchange (ETDEWEB)

    Dojcsak, L.; Marriner, J.; /Fermilab

    2010-08-01

    In this study we look at the SALT-II model of Type IA supernova analysis, which determines the distance moduli based on the known absolute standard candle magnitude of the Type IA supernovae. We take a look at the determination of the shape and color parameter coefficients, {alpha} and {beta} respectively, in the SALT-II model with the intrinsic error that is determined from the data. Using the SNANA software package provided for the analysis of Type IA supernovae, we use a standard Monte Carlo simulation to generate data with known parameters to use as a tool for analyzing the trends in the model based on certain assumptions about the intrinsic error. In order to find the best standard candle model, we try to minimize the residuals on the Hubble diagram by calculating the correct shape and color parameter coefficients. We can estimate the magnitude of the intrinsic errors required to obtain results with {chi}{sup 2}/degree of freedom = 1. We can use the simulation to estimate the amount of color smearing as indicated by the data for our model. We find that the color smearing model works as a general estimate of the color smearing, and that we are able to use the RMS distribution in the variables as one method of estimating the correct intrinsic errors needed by the data to obtain the correct results for {alpha} and {beta}. We then apply the resultant intrinsic error matrix to the real data and show our results.

  7. Modeling food matrix effects on chemical reactivity: Challenges and perspectives.

    Science.gov (United States)

    Capuano, Edoardo; Oliviero, Teresa; van Boekel, Martinus A J S

    2017-06-29

    The same chemical reaction may be different in terms of its position of the equilibrium (i.e., thermodynamics) and its kinetics when studied in different foods. The diversity in the chemical composition of food and in its structural organization at macro-, meso-, and microscopic levels, that is, the food matrix, is responsible for this difference. In this viewpoint paper, the multiple, and interconnected ways the food matrix can affect chemical reactivity are summarized. Moreover, mechanistic and empirical approaches to explain and predict the effect of food matrix on chemical reactivity are described. Mechanistic models aim to quantify the effect of food matrix based on a detailed understanding of the chemical and physical phenomena occurring in food. Their applicability is limited at the moment to very simple food systems. Empirical modeling based on machine learning combined with data-mining techniques may represent an alternative, useful option to predict the effect of the food matrix on chemical reactivity and to identify chemical and physical properties to be further tested. In such a way the mechanistic understanding of the effect of the food matrix on chemical reactions can be improved.

  8. Toward a comprehensive model of chemical transport in porous media

    International Nuclear Information System (INIS)

    Miller, C.W.

    1983-02-01

    A chemical transport model, CHEMTRN, that includes advection, dispersion/diffusion, complexation, sorption, precipitation or dissolution of solids, and the dissociation of water has been written. The transport, mass action and site constraint equations are written in a differential/algebraic form and solved simultaneously. The sorption process is modelled by either ion-exchange or surface complexation. The model has been used to investigate the applicability of a k/sub D/ model for simulating the transport of chemical species in groundwater systems, to simulate precipitation/dissolution of minerals, and to consider the effect of surface complexation on sorption

  9. Property Modelling for Applications in Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    such as database, property model library, model parameter regression, and, property-model based product-process design will be presented. The database contains pure component and mixture data for a wide range of organic chemicals. The property models are based on the combined group contribution and atom...... is missing, the atom connectivity based model is employed to predict the missing group interaction. In this way, a wide application range of the property modeling tool is ensured. Based on the property models, targeted computer-aided techniques have been developed for design and analysis of organic chemicals......, polymers, mixtures as well as separation processes. The presentation will highlight the framework (ICAS software) for property modeling, the property models and issues such as prediction accuracy, flexibility, maintenance and updating of the database. Also, application issues related to the use of property...

  10. Chemical trend of exchange coupling in diluted magnetic II-VI semiconductors: Ab initio calculations

    Science.gov (United States)

    Chanier, T.; Virot, F.; Hayn, R.

    2009-05-01

    We have calculated the chemical trend of magnetic exchange parameters ( Jdd , Nα , and Nβ ) of Zn-based II-VI semiconductors ZnA ( A=O , S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron correlations by the local spin-density approximation (LSDA)+U method leads to good agreement between experimental and theoretical values of the nearest-neighbor exchange coupling Jdd between localized 3d spins in contrast to the LSDA method. The exchange couplings between localized spins and doped electrons in the conduction band Nα are in good agreement with experiment as well. But the values for Nβ (coupling to doped holes in the valence band) indicate a crossover from weak coupling (for A=Te and Se) to strong coupling (for A=O ) and a localized hole state in ZnO:Mn. This hole localization explains the apparent discrepancy between photoemission and magneto-optical data for ZnO:Mn.

  11. Engineered Barrier System: Physical and Chemical Environment Model

    Energy Technology Data Exchange (ETDEWEB)

    D. M. Jolley; R. Jarek; P. Mariner

    2004-02-09

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports.

  12. Modelling Zn(II) sorption onto clayey sediments using a multi-site ion-exchange model

    International Nuclear Information System (INIS)

    Tertre, E.; Beaucaire, C.; Coreau, N.; Juery, A.

    2009-01-01

    In environmental studies, it is necessary to be able to predict the behaviour of contaminants in more or less complex physico-chemical contexts. The improvement of this prediction partly depends on establishing thermodynamic models that can describe the behaviour of these contaminants and, in particular, the sorption reactions on mineral surfaces. In this way, based on the mass action law, it is possible to use surface complexation models and ion exchange models. Therefore, the aim of this study is (i) to develop an ion-exchange model able to describe the sorption of transition metal onto pure clay minerals and (ii) to test the ability of this approach to predict the sorption of these elements onto natural materials containing clay minerals (i.e. soils/sediments) under various chemical conditions. This study is focused on the behaviour of Zn(II) in the presence of clayey sediments. Considering that clay minerals are cation exchangers containing multiple sorption sites, it is possible to interpret the sorption of Zn(II), as well as competitor cations, by ion-exchange equilibria with the clay minerals. This approach is applied with success to interpret the experimental data obtained previously in the Zn(II)-H + -Na + -montmorillonite system. The authors' research team has already studied the behaviour of Na + , K + , Ca 2+ and Mg 2+ versus pH in terms of ion exchange onto pure montmorillonite, leading to the development of a thermodynamic database including the exchange site concentrations associated with montmorillonite and the selectivity coefficients of Na + , K + , Ca 2+ , Mg 2+ , and Zn 2+ versus H + . In the present study, experimental isotherms of Zn(II) on two different sediments in batch reactors at different pH and ionic strengths, using NaCl and CaSO 4 as electrolytes are reported. Assuming clay minerals are the main ion-exchanging phases, it is possible to predict Zn(II) sorption onto sediments under different experimental conditions, using the previously

  13. Extension of association models to complex chemicals

    DEFF Research Database (Denmark)

    Avlund, Ane Søgaard

    Summary of “Extension of association models to complex chemicals”. Ph.D. thesis by Ane Søgaard Avlund The subject of this thesis is application of SAFT type equations of state (EoS). Accurate and predictive thermodynamic models are important in many industries including the petroleum industry......; CPA and sPC-SAFT. Phase equilibrium and monomer fraction calculations with sPC-SAFT for methanol are used in the thesis to illustrate the importance of parameter estimation when using SAFT. Different parameter sets give similar pure component vapor pressure and liquid density results, whereas very...... association is presented in the thesis, and compared to the corresponding lattice theory. The theory for intramolecular association is then applied in connection with sPC-SAFT for mixtures containing glycol ethers. Calculations with sPC-SAFT (without intramolecular association) are presented for comparison...

  14. Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

    Science.gov (United States)

    Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

    2010-05-24

    We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

  15. Bayesian molecular design with a chemical language model

    Science.gov (United States)

    Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

    2017-04-01

    The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

  16. Non-equilibrium Quasi-Chemical Nucleation Model

    Science.gov (United States)

    Gorbachev, Yuriy E.

    2018-04-01

    Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

  17. Spike Neural Models Part II: Abstract Neural Models

    Directory of Open Access Journals (Sweden)

    Johnson, Melissa G.

    2018-02-01

    Full Text Available Neurons are complex cells that require a lot of time and resources to model completely. In spiking neural networks (SNN though, not all that complexity is required. Therefore simple, abstract models are often used. These models save time, use less computer resources, and are easier to understand. This tutorial presents two such models: Izhikevich's model, which is biologically realistic in the resulting spike trains but not in the parameters, and the Leaky Integrate and Fire (LIF model which is not biologically realistic but does quickly and easily integrate input to produce spikes. Izhikevich's model is based on Hodgkin-Huxley's model but simplified such that it uses only two differentiation equations and four parameters to produce various realistic spike patterns. LIF is based on a standard electrical circuit and contains one equation. Either of these two models, or any of the many other models in literature can be used in a SNN. Choosing a neural model is an important task that depends on the goal of the research and the resources available. Once a model is chosen, network decisions such as connectivity, delay, and sparseness, need to be made. Understanding neural models and how they are incorporated into the network is the first step in creating a SNN.

  18. Unicorns in the world of chemical bonding models.

    Science.gov (United States)

    Frenking, Gernot; Krapp, Andreas

    2007-01-15

    The appearance and the significance of heuristically developed bonding models are compared with the phenomenon of unicorns in mythical saga. It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry. The advent and the further development of quantum chemistry demands some restrictions and boundary conditions for classical chemical bonding models, which will continue to be integral parts of chemistry. Copyright (c) 2006 Wiley Periodicals, Inc.

  19. Numerical Validation of Chemical Compositional Model for Wettability Alteration Processes

    Science.gov (United States)

    Bekbauov, Bakhbergen; Berdyshev, Abdumauvlen; Baishemirov, Zharasbek; Bau, Domenico

    2017-12-01

    Chemical compositional simulation of enhanced oil recovery and surfactant enhanced aquifer remediation processes is a complex task that involves solving dozens of equations for all grid blocks representing a reservoir. In the present work, we perform a numerical validation of the newly developed mathematical formulation which satisfies the conservation laws of mass and energy and allows applying a sequential solution approach to solve the governing equations separately and implicitly. Through its application to the numerical experiment using a wettability alteration model and comparisons with existing chemical compositional model's numerical results, the new model has proven to be practical, reliable and stable.

  20. Consequence and Resilience Modeling for Chemical Supply Chains

    Science.gov (United States)

    Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

    2011-01-01

    The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

  1. Theoretical models for Type I and Type II supernova

    International Nuclear Information System (INIS)

    Woosley, S.E.; Weaver, T.A.

    1985-01-01

    Recent theoretical progress in understanding the origin and nature of Type I and Type II supernovae is discussed. New Type II presupernova models characterized by a variety of iron core masses at the time of collapse are presented and the sensitivity to the reaction rate 12 C(α,γ) 16 O explained. Stars heavier than about 20 M/sub solar/ must explode by a ''delayed'' mechanism not directly related to the hydrodynamical core bounce and a subset is likely to leave black hole remnants. The isotopic nucleosynthesis expected from these massive stellar explosions is in striking agreement with the sun. Type I supernovae result when an accreting white dwarf undergoes a thermonuclear explosion. The critical role of the velocity of the deflagration front in determining the light curve, spectrum, and, especially, isotopic nucleosynthesis in these models is explored. 76 refs., 8 figs

  2. Computer-Aided Multiscale Modelling for Chemical Process Engineering

    DEFF Research Database (Denmark)

    Morales Rodriguez, Ricardo; Gani, Rafiqul

    2007-01-01

    Chemical processes are generally modeled through monoscale approaches, which, while not adequate, satisfy a useful role in product-process design. In this case, use of a multi-dimensional and multi-scale model-based approach has importance in product-process development. A computer-aided framework...

  3. A Coupled Chemical and Mass Transport Model for Concrete Durability

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2012-01-01

    In this paper a general continuum theory is used to evaluate the service life of cement based materials, in terms of mass transport processes and chemical degradation of the solid matrix. The model established is a reactive mass transport model, based on an extended version of the Poisson-Nernst-...

  4. Two-Compartment Pharmacokinetic Models for Chemical Engineers

    Science.gov (United States)

    Kanneganti, Kumud; Simon, Laurent

    2011-01-01

    The transport of potassium permanganate between two continuous-stirred vessels was investigated to help chemical and biomedical engineering students understand two-compartment pharmacokinetic models. Concepts of modeling, mass balance, parameter estimation and Laplace transform were applied to the two-unit process. A good agreement was achieved…

  5. Identification of Chemical Reactor Plant’s Mathematical Model

    OpenAIRE

    Pyakullya, Boris Ivanovich; Kladiev, Sergey Nikolaevich

    2015-01-01

    This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

  6. Identification of Chemical Reactor Plant’s Mathematical Model

    Directory of Open Access Journals (Sweden)

    Pyakillya Boris

    2015-01-01

    Full Text Available This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

  7. Anisotropic Bianchi II cosmological models with matter and electromagnetic fields

    International Nuclear Information System (INIS)

    Soares, D.

    1978-01-01

    A class of solutions of Einstein-Maxwell equations is presented, which corresponds to anisotropic Bianchi II spatially homogeneous cosmological models with perfect fluid and electromagnetic field. A particular model is examined and shown to be unstable for perturbations of the electromagnetic field strength parameter about a particular value. This value defines a limiar unstable case in which the ratio epsilon, of the fluid density to the e.m. energy density is monotonically increasing with a minimum finite value at the singularity. Beyond this limiar, the model has a matter dominated singularity, and a characteristic stage appears where epsilon has a minimum, at a finite time from the singularity. For large times, the models tend to an exact solution for zero electromagnetic field and fluid with p = (1/5)p. Some cosmological features of the models are calculated, as the effect of anisotropy on matter density and expansion time scale factors, as compared to the corresponding Friedmann model [pt

  8. Quantum-chemical modeling of smectite clays

    Science.gov (United States)

    Aronowitz, S.; Coyne, L.; Lawless, J.; Rishpon, J.

    1982-01-01

    A self-consistent charge extended Hueckel program is used in modeling isomorphic substitution of Al(3+) by Na(+), K(+), Mg(2+), Fe(2+), and Fe(3+) in the octahedral layer of a dioctahedral smectite clay, such as montmorillonite. Upon comparison of the energies involved in the isomorphic substitution, it is found that the order for successful substitution is as follows: Al(3+), Fe(3+), Mg(2+), Fe(2+), Na(+), which is equivalent to Ca(2+), and then K(+). This ordering is found to be consistent with experimental observation. The calculations also make it possible to determine the possible penetration of metal ions into the clay's 2:1 crystalline layer. For the cases studied, this type of penetration can occur at elevated temperatures into regions where isomorphic substitution has occurred with metal ions that bear a formal charge of less than 3+. The computed behavior of the electronic structure in the presence of isomorphic substitution is found to be similar to behavior associated with semiconductors.

  9. An Analysis Plan for the ARCOMS II (Armor Combat Operations Model Support II) Experiment.

    Science.gov (United States)

    1983-06-01

    In order to facilitate Armor Combat Modeling, the data analysis shculd focus upon the methods which transform the data intc descriptive or predictive ...discussed in Chapter III tc predict the Farameter for probability of detection in time ŕt. This should be compared with the results of the N.4gh -t Vision...J 6A 46.) I-I 0 f U-CL 0~ z o -Z 06 09 03 v 0 0 SJldnYS 10 ON Ipgr Cp o LSTm n at emn itgas 4AA rI z ;A (AZ - 090.0 UlA0 -O ON 404 Fiur CAd &P CC

  10. Multi-scenario modelling of uncertainty in stochastic chemical systems

    International Nuclear Information System (INIS)

    Evans, R. David; Ricardez-Sandoval, Luis A.

    2014-01-01

    Uncertainty analysis has not been well studied at the molecular scale, despite extensive knowledge of uncertainty in macroscale systems. The ability to predict the effect of uncertainty allows for robust control of small scale systems such as nanoreactors, surface reactions, and gene toggle switches. However, it is difficult to model uncertainty in such chemical systems as they are stochastic in nature, and require a large computational cost. To address this issue, a new model of uncertainty propagation in stochastic chemical systems, based on the Chemical Master Equation, is proposed in the present study. The uncertain solution is approximated by a composite state comprised of the averaged effect of samples from the uncertain parameter distributions. This model is then used to study the effect of uncertainty on an isomerization system and a two gene regulation network called a repressilator. The results of this model show that uncertainty in stochastic systems is dependent on both the uncertain distribution, and the system under investigation. -- Highlights: •A method to model uncertainty on stochastic systems was developed. •The method is based on the Chemical Master Equation. •Uncertainty in an isomerization reaction and a gene regulation network was modelled. •Effects were significant and dependent on the uncertain input and reaction system. •The model was computationally more efficient than Kinetic Monte Carlo

  11. Progress in Chemical Kinetic Modeling for Surrogate Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Herbinet, O; Silke, E J

    2008-06-06

    Gasoline, diesel, and other alternative transportation fuels contain hundreds to thousands of compounds. It is currently not possible to represent all these compounds in detailed chemical kinetic models. Instead, these fuels are represented by surrogate fuel models which contain a limited number of representative compounds. We have been extending the list of compounds for detailed chemical models that are available for use in fuel surrogate models. Detailed models for components with larger and more complicated fuel molecular structures are now available. These advancements are allowing a more accurate representation of practical and alternative fuels. We have developed detailed chemical kinetic models for fuels with higher molecular weight fuel molecules such as n-hexadecane (C16). Also, we can consider more complicated fuel molecular structures like cyclic alkanes and aromatics that are found in practical fuels. For alternative fuels, the capability to model large biodiesel fuels that have ester structures is becoming available. These newly addressed cyclic and ester structures in fuels profoundly affect the reaction rate of the fuel predicted by the model. Finally, these surrogate fuel models contain large numbers of species and reactions and must be reduced for use in multi-dimensional models for spark-ignition, HCCI and diesel engines.

  12. TRUPACT-II Content Codes (TRUCON), Revision 8 and list of chemicals and materials in TRUCON (chemical list), Revision 7

    International Nuclear Information System (INIS)

    1996-03-01

    The Transuranic Package Transporter (TRUPACT-II) Content Codes document (TRUCON) represents the development of a new content code system for shipping contact handled transuranic (CH-TRU) waste in TRUPACT-II. It will be used to convert existing waste forms, content codes, and any other identification codes into a system that is uniform throughout for all the Department of Energy (DOE) sites. These various codes can be grouped under the newly formed shipping content codes without any loss of waste characterization information. The TRUCON document provides a parametric description for each content code for waste generated and compiles this information for all ten DOE sites. Compliance with waste generation, processing and certification procedures at the sites (outlined in the TRUCON document for each content code) ensures that prohibited waste forms are not present in the waste. The content code essentially gives a description of the CH-TRU waste material in terms of processes and packaging, and the generation location. This helps to provide cradle-to-grave traceability of the waste material so that the various actions required to assess its qualification as payload for the TRUPACT-II package can be performed

  13. A zero-dimensional model for electrothermal-chemical launchers

    International Nuclear Information System (INIS)

    Song Shengyi; Chen Li; Sun Chengwei

    2002-01-01

    In this paper a zero-dimensional (0-D) model for the electrothermal-chemical (ETC) launchers has been established, where the propellant is an energetic work liquid. The model consists of three parts to correspond to three steps of the process in ETC launching. The results calculated with the model are well compared to the measured ones. Additionally, the dependence of chamber pressure, mass fraction of burnt propellant and muzzle velocity of projectile on capillary current has been investigated

  14. Regression analysis of a chemical reaction fouling model

    International Nuclear Information System (INIS)

    Vasak, F.; Epstein, N.

    1996-01-01

    A previously reported mathematical model for the initial chemical reaction fouling of a heated tube is critically examined in the light of the experimental data for which it was developed. A regression analysis of the model with respect to that data shows that the reference point upon which the two adjustable parameters of the model were originally based was well chosen, albeit fortuitously. (author). 3 refs., 2 tabs., 2 figs

  15. A Coupled Chemical and Mass Transport Model for Concrete Durability

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2012-01-01

    -Raphson iteration scheme arising from the non-linearity. The overall model is a transient problem, solved using a single parameter formulation. The sorption hysteresis and chemical equilibrium is included as source or sink terms. The advantages with this formulation is that each node in the discrete system has...... their individual sorption hysteresis isotherm which is of great importance when describing non fully water saturated system e.g. caused by time depended boundary conditions. Chemical equilibrium is also established in each node of the discrete system, where the rate of chemical degradation is determined.......g. charge balance, from the mass transport calculation could cause the above mentioned numerical problems. Two different test cases are studied, the sorption hysteresis in different depth of the sample, caused by time depended boundary condition and the chemical degradation of the solid matrix in a ten year...

  16. Towards consensus in comparative chemical characterization modeling for LCIA

    DEFF Research Database (Denmark)

    Hauschild, Michael Zwicky; Bachmann, Till; Huijbregts, Mark

    2006-01-01

    work within, for instance, the OECD, and guidance from a series of expert workshops held between 2002 and 2005, preliminary guidelines focusing on chemical fate, and human and ecotoxic effects were established. For further elaboration of the fate-, exposure- and effect-sides of the modeling, six models...... by the Task Force and the model providers. While the compared models and their differences are important tools to further advance LCA science, the consensus model is intended to provide a generally agreed and scientifically sound method to calculate consistent characterization factors for use in LCA practice...... and to be the basis of the “recommended practice” for calculation of characterization factors for chemicals under authority of the UNEP/SETAC Life Cycle Initiative....

  17. Model of wet chemical etching of swift heavy ions tracks

    Science.gov (United States)

    Gorbunov, S. A.; Malakhov, A. I.; Rymzhanov, R. A.; Volkov, A. E.

    2017-10-01

    A model of wet chemical etching of tracks of swift heavy ions (SHI) decelerated in solids in the electronic stopping regime is presented. This model takes into account both possible etching modes: etching controlled by diffusion of etchant molecules to the etching front, and etching controlled by the rate of a reaction of an etchant with a material. Olivine ((Mg0.88Fe0.12)2SiO4) crystals were chosen as a system for modeling. Two mechanisms of chemical activation of olivine around the SHI trajectory are considered. The first mechanism is activation stimulated by structural transformations in a nanometric track core, while the second one results from neutralization of metallic atoms by generated electrons spreading over micrometric distances. Monte-Carlo simulations (TREKIS code) form the basis for the description of excitations of the electronic subsystem and the lattice of olivine in an SHI track at times up to 100 fs after the projectile passage. Molecular dynamics supplies the initial conditions for modeling of lattice relaxation for longer times. These simulations enable us to estimate the effects of the chemical activation of olivine governed by both mechanisms. The developed model was applied to describe chemical activation and the etching kinetics of tracks of Au 2.1 GeV ions in olivine. The estimated lengthwise etching rate (38 µm · h-1) is in reasonable agreement with that detected in the experiments (24 µm · h-1).

  18. Modeling dynamics of biological and chemical components of aquatic ecosystems

    International Nuclear Information System (INIS)

    Lassiter, R.R.

    1975-05-01

    To provide capability to model aquatic ecosystems or their subsystems as needed for particular research goals, a modeling strategy was developed. Submodels of several processes common to aquatic ecosystems were developed or adapted from previously existing ones. Included are submodels for photosynthesis as a function of light and depth, biological growth rates as a function of temperature, dynamic chemical equilibrium, feeding and growth, and various types of losses to biological populations. These submodels may be used as modules in the construction of models of subsystems or ecosystems. A preliminary model for the nitrogen cycle subsystem was developed using the modeling strategy and applicable submodels. (U.S.)

  19. Multi-scale modeling for sustainable chemical production.

    Science.gov (United States)

    Zhuang, Kai; Bakshi, Bhavik R; Herrgård, Markus J

    2013-09-01

    With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes associated with the development and implementation of a sustainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Role of VI/II ratio on the growth of ZnO nanostructures using chemical bath deposition

    Energy Technology Data Exchange (ETDEWEB)

    Urgessa, Z.N., E-mail: zelalem.urgessa@nmmu.ac.za [Department of Physics, P.O. Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth 6031 (South Africa); Oluwafemi, O.S. [Department of Chemistry and Chemical Technology, Walter Sisulu University, Mthatha Campus, Private Bag XI, 5117 (South Africa); Botha, J.R. [Department of Physics, P.O. Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth 6031 (South Africa)

    2012-05-15

    In this paper the growth process and morphological evolution of ZnO nanostructures were investigated in a series of experiments using chemical bath deposition. The experimental results indicate that the morphological evolution depends on the reaction conditions, particularly on OH{sup -} to Zn{sup 2+} ratio (which directly affects the pH). For low VI/II ratios, quasi-spherical nanoparticles of an average diameter 30 nm are obtained, whereas for larger VI/II ratios, nanorods with an average diameter less than 100 nm are produced, which indicates that by systematically controlling the VI/II ratio, it is possible to produce different shapes and sizes of ZnO nanostructures. A possible mechanism for the nanostructural change of the as-synthesized ZnO from particle to rod was elucidated based on the relative densities of H{sup +} and OH{sup -} in the solution.

  1. Role of VI/II ratio on the growth of ZnO nanostructures using chemical bath deposition

    International Nuclear Information System (INIS)

    Urgessa, Z.N.; Oluwafemi, O.S.; Botha, J.R.

    2012-01-01

    In this paper the growth process and morphological evolution of ZnO nanostructures were investigated in a series of experiments using chemical bath deposition. The experimental results indicate that the morphological evolution depends on the reaction conditions, particularly on OH − to Zn 2+ ratio (which directly affects the pH). For low VI/II ratios, quasi-spherical nanoparticles of an average diameter 30 nm are obtained, whereas for larger VI/II ratios, nanorods with an average diameter less than 100 nm are produced, which indicates that by systematically controlling the VI/II ratio, it is possible to produce different shapes and sizes of ZnO nanostructures. A possible mechanism for the nanostructural change of the as-synthesized ZnO from particle to rod was elucidated based on the relative densities of H + and OH − in the solution.

  2. Modeling Exposure to Persistent Chemicals in Hazard and Risk Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Cowan-Ellsberry, Christina E.; McLachlan, Michael S.; Arnot, Jon A.; MacLeod, Matthew; McKone, Thomas E.; Wania, Frank

    2008-11-01

    Fate and exposure modeling has not thus far been explicitly used in the risk profile documents prepared to evaluate significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of POP and PBT chemicals in the environment. The goal of this paper is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include: (1) Benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk. (2) Directly estimating the exposure of the environment, biota and humans to provide information to complement measurements, or where measurements are not available or are limited. (3) To identify the key processes and chemical and/or environmental parameters that determine the exposure; thereby allowing the effective prioritization of research or measurements to improve the risk profile. (4) Predicting future time trends including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and whether the assumptions and input data are relevant in the context of the application

  3. Modeling exposure to persistent chemicals in hazard and risk assessment.

    Science.gov (United States)

    Cowan-Ellsberry, Christina E; McLachlan, Michael S; Arnot, Jon A; Macleod, Matthew; McKone, Thomas E; Wania, Frank

    2009-10-01

    Fate and exposure modeling has not, thus far, been explicitly used in the risk profile documents prepared for evaluating the significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of persistent organic pollutants (POP) and persistent, bioaccumulative, and toxic (PBT) chemicals in the environment. The goal of this publication is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include 1) benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk; 2) directly estimating the exposure of the environment, biota, and humans to provide information to complement measurements or where measurements are not available or are limited; 3) to identify the key processes and chemical or environmental parameters that determine the exposure, thereby allowing the effective prioritization of research or measurements to improve the risk profile; and 4) forecasting future time trends, including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and

  4. Thermal-Chemical Model Of Subduction: Results And Tests

    Science.gov (United States)

    Gorczyk, W.; Gerya, T. V.; Connolly, J. A.; Yuen, D. A.; Rudolph, M.

    2005-12-01

    Seismic structures with strong positive and negative velocity anomalies in the mantle wedge above subduction zones have been interpreted as thermally and/or chemically induced phenomena. We have developed a thermal-chemical model of subduction, which constrains the dynamics of seismic velocity structure beneath volcanic arcs. Our simulations have been calculated over a finite-difference grid with (201×101) to (201×401) regularly spaced Eulerian points, using 0.5 million to 10 billion markers. The model couples numerical thermo-mechanical solution with Gibbs energy minimization to investigate the dynamic behavior of partially molten upwellings from slabs (cold plumes) and structures associated with their development. The model demonstrates two chemically distinct types of plumes (mixed and unmixed), and various rigid body rotation phenomena in the wedge (subduction wheel, fore-arc spin, wedge pin-ball). These thermal-chemical features strongly perturb seismic structure. Their occurrence is dependent on the age of subducting slab and the rate of subduction.The model has been validated through a series of test cases and its results are consistent with a variety of geological and geophysical data. In contrast to models that attribute a purely thermal origin for mantle wedge seismic anomalies, the thermal-chemical model is able to simulate the strong variations of seismic velocity existing beneath volcanic arcs which are associated with development of cold plumes. In particular, molten regions that form beneath volcanic arcs as a consequence of vigorous cold wet plumes are manifest by > 20% variations in the local Poisson ratio, as compared to variations of ~ 2% expected as a consequence of temperature variation within the mantle wedge.

  5. Bayesian inference of chemical kinetic models from proposed reactions

    KAUST Repository

    Galagali, Nikhil

    2015-02-01

    © 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.

  6. Part 6: Modelling of simultaneous chemical-biological P removal ...

    African Journals Online (AJOL)

    drinie

    approaches taken in modelling the chemical P removal processes. In the literature .... to 2 mgP/l) for an iron dose of ~1 to 10 mg/l as Fe - refer to dashed line in Fig. 1). ...... systems exhibiting biological enhanced phosphate removal. Part 3:.

  7. QSAR modeling and chemical space analysis of antimalarial compounds

    Science.gov (United States)

    Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2017-05-01

    Generative topographic mapping (GTM) has been used to visualize and analyze the chemical space of antimalarial compounds as well as to build predictive models linking structure of molecules with their antimalarial activity. For this, a database, including 3000 molecules tested in one or several of 17 anti- Plasmodium activity assessment protocols, has been compiled by assembling experimental data from in-house and ChEMBL databases. GTM classification models built on subsets corresponding to individual bioassays perform similarly to the earlier reported SVM models. Zones preferentially populated by active and inactive molecules, respectively, clearly emerge in the class landscapes supported by the GTM model. Their analysis resulted in identification of privileged structural motifs of potential antimalarial compounds. Projection of marketed antimalarial drugs on this map allowed us to delineate several areas in the chemical space corresponding to different mechanisms of antimalarial activity. This helped us to make a suggestion about the mode of action of the molecules populating these zones.

  8. Automated Physico-Chemical Cell Model Development through Information Theory

    Energy Technology Data Exchange (ETDEWEB)

    Peter J. Ortoleva

    2005-11-29

    The objective of this project was to develop predictive models of the chemical responses of microbial cells to variations in their surroundings. The application of these models is optimization of environmental remediation and energy-producing biotechnical processes.The principles on which our project is based are as follows: chemical thermodynamics and kinetics; automation of calibration through information theory; integration of multiplex data (e.g. cDNA microarrays, NMR, proteomics), cell modeling, and bifurcation theory to overcome cellular complexity; and the use of multiplex data and information theory to calibrate and run an incomplete model. In this report we review four papers summarizing key findings and a web-enabled, multiple module workflow we have implemented that consists of a set of interoperable systems biology computational modules.

  9. Kinetic modelling for zinc (II) ions biosorption onto Luffa cylindrica

    International Nuclear Information System (INIS)

    Oboh, I.; Aluyor, E.; Audu, T.

    2015-01-01

    The biosorption of Zinc (II) ions onto a biomaterial - Luffa cylindrica has been studied. This biomaterial was characterized by elemental analysis, surface area, pore size distribution, scanning electron microscopy, and the biomaterial before and after sorption, was characterized by Fourier Transform Infra Red (FTIR) spectrometer. The kinetic nonlinear models fitted were Pseudo-first order, Pseudo-second order and Intra-particle diffusion. A comparison of non-linear regression method in selecting the kinetic model was made. Four error functions, namely coefficient of determination (R 2 ), hybrid fractional error function (HYBRID), average relative error (ARE), and sum of the errors squared (ERRSQ), were used to predict the parameters of the kinetic models. The strength of this study is that a biomaterial with wide distribution particularly in the tropical world and which occurs as waste material could be put into effective utilization as a biosorbent to address a crucial environmental problem

  10. Thermal-chemical Mantle Convection Models With Adaptive Mesh Refinement

    Science.gov (United States)

    Leng, W.; Zhong, S.

    2008-12-01

    In numerical modeling of mantle convection, resolution is often crucial for resolving small-scale features. New techniques, adaptive mesh refinement (AMR), allow local mesh refinement wherever high resolution is needed, while leaving other regions with relatively low resolution. Both computational efficiency for large- scale simulation and accuracy for small-scale features can thus be achieved with AMR. Based on the octree data structure [Tu et al. 2005], we implement the AMR techniques into the 2-D mantle convection models. For pure thermal convection models, benchmark tests show that our code can achieve high accuracy with relatively small number of elements both for isoviscous cases (i.e. 7492 AMR elements v.s. 65536 uniform elements) and for temperature-dependent viscosity cases (i.e. 14620 AMR elements v.s. 65536 uniform elements). We further implement tracer-method into the models for simulating thermal-chemical convection. By appropriately adding and removing tracers according to the refinement of the meshes, our code successfully reproduces the benchmark results in van Keken et al. [1997] with much fewer elements and tracers compared with uniform-mesh models (i.e. 7552 AMR elements v.s. 16384 uniform elements, and ~83000 tracers v.s. ~410000 tracers). The boundaries of the chemical piles in our AMR code can be easily refined to the scales of a few kilometers for the Earth's mantle and the tracers are concentrated near the chemical boundaries to precisely trace the evolvement of the boundaries. It is thus very suitable for our AMR code to study the thermal-chemical convection problems which need high resolution to resolve the evolvement of chemical boundaries, such as the entrainment problems [Sleep, 1988].

  11. Microbial production of isotopically light iron(II) in a modern chemically precipitated sediment and implications for isotopic variations in ancient rocks

    Science.gov (United States)

    Tangalos, G.E.; Beard, B.L.; Johnson, C.M.; Alpers, Charles N.; Shelobolina, E.S.; Xu, H.; Konishi, H.; Roden, E.E.

    2012-01-01

    The inventories and Fe isotope composition of aqueous Fe(II) and solid-phase Fe compounds were quantified in neutral-pH, chemically precipitated sediments downstream of the Iron Mountain acid mine drainage site in northern California, USA. The sediments contain high concentrations of amorphous Fe(III) oxyhydroxides [Fe(III)am] that allow dissimilatory iron reduction (DIR) to predominate over Fe–S interactions in Fe redox transformation, as indicated by the very low abundance of Cr(II)-extractable reduced inorganic sulfur compared with dilute HCl-extractable Fe. δ56Fe values for bulk HCl- and HF-extractable Fe were ≈ 0. These near-zero bulk δ56Fe values, together with the very low abundance of dissolved Fe in the overlying water column, suggest that the pyrite Fe source had near-zero δ56Fe values, and that complete oxidation of Fe(II) took place prior to deposition of the Fe(III) oxide-rich sediment. Sediment core analyses and incubation experiments demonstrated the production of millimolar quantities of isotopically light (δ56Fe ≈ -1.5 to -0.5‰) aqueous Fe(II) coupled to partial reduction of Fe(III)am by DIR. Trends in the Fe isotope composition of solid-associated Fe(II) and residual Fe(III)am are consistent with experiments with synthetic Fe(III) oxides, and collectively suggest an equilibrium Fe isotope fractionation between aqueous Fe(II) and Fe(III)am of approximately -2‰. These Fe(III) oxide-rich sediments provide a model for early diagenetic processes that are likely to have taken place in Archean and Paleoproterozoic marine sediments that served as precursors for banded iron formations. Our results suggest pathways whereby DIR could have led to the formation of large quantities of low-δ56Fe minerals during BIF genesis.

  12. Evaluation of Artificial Intelligence Based Models for Chemical Biodegradability Prediction

    Directory of Open Access Journals (Sweden)

    Aleksandar Sabljic

    2004-12-01

    Full Text Available This study presents a review of biodegradability modeling efforts including a detailed assessment of two models developed using an artificial intelligence based methodology. Validation results for these models using an independent, quality reviewed database, demonstrate that the models perform well when compared to another commonly used biodegradability model, against the same data. The ability of models induced by an artificial intelligence methodology to accommodate complex interactions in detailed systems, and the demonstrated reliability of the approach evaluated by this study, indicate that the methodology may have application in broadening the scope of biodegradability models. Given adequate data for biodegradability of chemicals under environmental conditions, this may allow for the development of future models that include such things as surface interface impacts on biodegradability for example.

  13. Sorption kinetics and chemical forms of Cd(II) sorbed by thiol-functionalized 2:1 clay minerals

    International Nuclear Information System (INIS)

    Malferrari, D.; Brigatti, M.F.; Laurora, A.; Pini, S.; Medici, L.

    2007-01-01

    The interaction between Cd(II) in aqueous solution and two 2:1 expandable clay minerals (i.e., montmorillonite and vermiculite), showing different layer charge, was addressed via batch sorption experiments on powdered clay minerals both untreated and amino acid (cysteine) treated. Reaction products were characterized via X-ray powder diffraction (XRDP), chemical analysis (elemental analysis and atomic absorption spectrophotometry), thermal analysis combined with evolved gasses mass spectrometry (TGA-MSEGA) and synchrotron-based X-ray absorption spectroscopy via extended X-ray absorption fine structure (EXAFS) characterization. Sorption isotherms for Cd(II) in presence of different substrates, shows that Cd(II) uptake depends both on Cd(II) starting concentration and the nature of the substrate. Thermal decomposition of Cd-cysteine treated clay minerals evidences the evolution of H 2 O, H 2 S, NO 2 , SO 2 , and N 2 O 3 . These results are well consistent with XRDP data collected both at room and at increasing temperature and further stress the influence of the substrate, in particular cysteine, on the interlayer. EXAFS studies suggest that Cd(II) coordinates with oxygen atoms, to give monomer complexes or CdO molecules, either on the mineral surface and/or in the interlayer. For Cd-cysteine complexes EXAFS data agree with the existence of Cd-S clusters, thus suggesting a predominant role of the thiol group in the bonding of Cd with the amino acid

  14. Hydration of Portoguese cements, measurement and modelling of chemical shrinkage

    DEFF Research Database (Denmark)

    Maia, Lino; Geiker, Mette Rica; Figueiras, Joaquim A.

    2008-01-01

    form of the dispersion model. The development of hydration varied between the investigated cements; based on the measured data the degree of hydration after 24 h hydration at 20 C varied between 40 and 50%. This should be taken into account when comparing properties of concrete made from the different......Development of cement hydration was studied by measuring the chemical shrinkage of pastes. Five types of Portuguese Portland cement were used in cement pastes with . Chemical shrinkage was measured by gravimetry and dilatometry. In gravimeters results were recorded automatically during at least...

  15. Modeling warfare in social animals: a "chemical" approach.

    Science.gov (United States)

    Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

    2014-01-01

    We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones.

  16. Modeling Warfare in Social Animals: A "Chemical" Approach

    Science.gov (United States)

    Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

    2014-01-01

    We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones. PMID:25369269

  17. Modeling warfare in social animals: a "chemical" approach.

    Directory of Open Access Journals (Sweden)

    Alisa Santarlasci

    Full Text Available We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus, but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones, our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters, allowing the development of more sophisticated models (e.g., spatial ones, with the goal of distinguishing collective effects from the strategic ones.

  18. 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.

  19. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2014-01-01

    A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

  20. Abundance gradients in disc galaxies and chemical evolution models

    International Nuclear Information System (INIS)

    Diaz, A.I.

    1989-01-01

    The present state of abundance gradients and chemical evolution models of spiral galaxies is reviewed. An up to date compilation of abundance data in the literature concerning HII regions over galactic discs is presented. From these data Oxygen and Nitrogen radial gradients are computed. The slope of the Oxygen gradient is shown to have a break at a radius between 1.5 and 1.75 times the value of the effective radius of the disc, i.e. the radius containing half of the light of the disc. The gradient is steeper in the central parts of the disc and becomes flatter in the outer parts. N/O gradients are shown to be rather different from galaxy to galaxy and only a weak trend of N/O with O/H is found. The existing chemical evolution models for spiral galaxies are reviewed with special emphasis in the interpretation of numerical models having a large number of parameters. (author)

  1. Modeling the World Health Organization Disability Assessment Schedule II using non-parametric item response models.

    Science.gov (United States)

    Galindo-Garre, Francisca; Hidalgo, María Dolores; Guilera, Georgina; Pino, Oscar; Rojo, J Emilio; Gómez-Benito, Juana

    2015-03-01

    The World Health Organization Disability Assessment Schedule II (WHO-DAS II) is a multidimensional instrument developed for measuring disability. It comprises six domains (getting around, self-care, getting along with others, life activities and participation in society). The main purpose of this paper is the evaluation of the psychometric properties for each domain of the WHO-DAS II with parametric and non-parametric Item Response Theory (IRT) models. A secondary objective is to assess whether the WHO-DAS II items within each domain form a hierarchy of invariantly ordered severity indicators of disability. A sample of 352 patients with a schizophrenia spectrum disorder is used in this study. The 36 items WHO-DAS II was administered during the consultation. Partial Credit and Mokken scale models are used to study the psychometric properties of the questionnaire. The psychometric properties of the WHO-DAS II scale are satisfactory for all the domains. However, we identify a few items that do not discriminate satisfactorily between different levels of disability and cannot be invariantly ordered in the scale. In conclusion the WHO-DAS II can be used to assess overall disability in patients with schizophrenia, but some domains are too general to assess functionality in these patients because they contain items that are not applicable to this pathology. Copyright © 2014 John Wiley & Sons, Ltd.

  2. Modelling of the PROTO-II crossover network

    International Nuclear Information System (INIS)

    Proulx, G.A.; Lackner, H.; Spence, P.; Wright, T.P.

    1985-01-01

    In order to drive a double ring, symmetrically fed bremsstrahlung diode, the PROTO II accelerator was redesigned. The radially converging triplate water line was reconfigured to drive two radial converging triplate lines in parallel. The four output lines were connected to the two input lines via an electrically enclosed tubular crossover network. Low-voltage Time Domain Reflectrometry (TDR) experiments were conducted on a full scale water immersed model of one section of the crossover network as an aid in this design. A lumped element analysis of the power flow through the network was inadequate in explaining the observed wave transmission and reflection characteristics. A more detailed analysis was performed with a circuit code in which we considered both localized lump-element and transmission line features of the crossover network. Experimental results of the model tests are given and compared with the circuit simulations. 7 figs

  3. Integrated modelling of physical, chemical and biological weather

    DEFF Research Database (Denmark)

    Kurganskiy, Alexander

    . This is an online-coupled meteorology-chemistry model where chemical constituents and different types of aerosols are an integrated part of the dynamical model, i.e., these constituents are transported in the same way as, e.g., water vapor and cloud water, and, at the same time, the aerosols can interactively...... impact radiation and cloud micro-physics. The birch pollen modelling study has been performed for domains covering Europe and western Russia. Verification of the simulated birch pollen concentrations against in-situ observations showed good agreement obtaining the best score for two Danish sites...

  4. System modeling of spent fuel transfers at EBR-II

    International Nuclear Information System (INIS)

    Imel, G.R.; Houshyar, A.

    1994-01-01

    The unloading of spent fuel from the Experimental Breeder Reactor-II (EBR-II) for interim storage and subsequent processing in the Fuel Cycle Facility (FCF) is a multi-stage process, involving complex operations at a minimum of four different facilities at the Argonne National Laboratory-West (ANL-W) site. Each stage typically has complicated handling and/or cooling equipment that must be periodically maintained, leading to both planned and unplanned downtime. A program was initiated in October, 1993 to replace the 330 depleted uranium blanket subassemblies (S/As) with stainless steel reflectors. Routine operation of the reactor for fuels performance and materials testing occurred simultaneously in FY 1994 with the blanket unloading. In the summer of 1994, Congress dictated the October 1, 1994 shutdown of EBR-2. Consequently, all blanket S/As and fueled drivers will be removed from the reactor tank and replaced with stainless steel assemblies (which are needed to maintain a precise configuration within the grid so that the under sodium fuel handling equipment can function). A system modeling effort was conducted to determine the means to achieve the objective for the blanket and fuel unloading program, which under the current plan requires complete unloading of the primary tank of all fueled assemblies in 2 1/2 years. A simulation model of the fuel handling system at ANL-W was developed and used to analyze different unloading scenarios; the model has provided valuable information about required resources and modifications to equipment and procedures. This paper reports the results of this modeling effort

  5. Multi-scale modeling for sustainable chemical production

    DEFF Research Database (Denmark)

    Zhuang, Kai; Bakshi, Bhavik R.; Herrgard, Markus

    2013-01-01

    associated with the development and implementation of a su stainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow......With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes...... models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process...

  6. Towards consensus in chemical characterization modeling for LCA:

    DEFF Research Database (Denmark)

    Rosenbaum, Ralf; Hauschild, Michael Zwicky; Bachmann, Till

    2006-01-01

    representing a wide range of substance property combinations. All compared models showed correlation for human health endpoints for generic organics, with high variations on individual chemicals, typically with high Kow. For the other organics and inorganics, less agreement was observed. Influential processes...... and assumptions were identified and agreed upon to implement in all models for harmonization. These were, e.g., an urban box nested in a continental box with fixed surfaces and populations, consistent biotransfer and –concentration factors from experiments or one source/model, vegetation as an exposure pathway......A comprehensive LCIA characterization model comparison is being undertaken in the UNEP/SETAC Life Cycle Initiative, focusing on toxicity impacts and directly involving the developers of all models included. The main objective is to identify where differences come from, what indispensable model...

  7. A model for chemically-induced mechanical loading on MEMS

    DEFF Research Database (Denmark)

    Amiot, Fabien

    2007-01-01

    The development of full displacement field measurements as an alternative to the optical lever technique to measure the mechanical response for microelectro-mechanical systems components in their environment calls for a modeling of chemically-induced mechanical fields (stress, strain, and displac......The development of full displacement field measurements as an alternative to the optical lever technique to measure the mechanical response for microelectro-mechanical systems components in their environment calls for a modeling of chemically-induced mechanical fields (stress, strain...... of the system free energy and its dependence on the surface amount. It is solved in the cantilever case thanks to an asymptotic analysis, and an approached closed-form solution is obtained for the interfacial stress field. Finally, some conclusions regarding the transducer efficiency of cantilevers are drawn...

  8. Economic model predictive control theory, formulations and chemical process applications

    CERN Document Server

    Ellis, Matthew; Christofides, Panagiotis D

    2017-01-01

    This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

  9. Modelling of the chemical state in groundwater infiltration systems

    International Nuclear Information System (INIS)

    Zysset, A.

    1993-01-01

    Groundwater is replenished by water stemming either from precipitations, lakes or rivers. The area where such an infiltration occurs is characterized by a change in the environmental conditions, such as a decrease of the flow velocity and an increase in the solid surface marking the boundary of the flow field. With these changes new chemical processes may become relevant to the transport behavior of contaminants. Since the rates of chemical processes usually are a function of the concentrations of several species, an understanding of infiltration sites may require a multicomponent approach. The present study aims at formulating a mathematical model together with its numerical solution for groundwater infiltration sites. Such a model should improve the understanding of groundwater quality changes related to infiltrating contaminants. The groundwater quality is of vital interest to men because at many places most of the drinking water originates from groundwater. In the first part of the present study two partial models are formulated: one accounting for the transport in a one-dimensional, homogeneous and saturated porous medium, the other accounting for chemical reactions. This second model is initially stated for general kinetic systems. Then, it is specified for two systems, namely for a system governed only by reactions which are fast compared to the transport processes and for a system with biologically mediated redox reactions of dissolved substrates. In the second part of the study a numerical solution to the model is developed. For this purpose, the two partial models are coupled. The coupling is either iterative as in the case of a system with fast reactions or sequential as in all other cases. The numerical solutions of simple test cases are compared to analytical solutions. In the third part the model is evaluated using observations of infiltration sites reported in the literature. (author) figs., tabs., 155 refs

  10. Computer-Aided Construction of Chemical Kinetic Models

    Energy Technology Data Exchange (ETDEWEB)

    Green, William H. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2014-12-31

    The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.

  11. Higgs potential in the type II seesaw model

    International Nuclear Information System (INIS)

    Arhrib, A.; Benbrik, R.; Chabab, M.; Rahili, L.; Ramadan, J.; Moultaka, G.; Peyranere, M. C.

    2011-01-01

    The standard model Higgs sector, extended by one weak gauge triplet of scalar fields with a very small vacuum expectation value, is a very promising setting to account for neutrino masses through the so-called type II seesaw mechanism. In this paper we consider the general renormalizable doublet/triplet Higgs potential of this model. We perform a detailed study of its main dynamical features that depend on five dimensionless couplings and two mass parameters after spontaneous symmetry breaking, and highlight the implications for the Higgs phenomenology. In particular, we determine (i) the complete set of tree-level unitarity constraints on the couplings of the potential and (ii) the exact tree-level boundedness from below constraints on these couplings, valid for all directions. When combined, these constraints delineate precisely the theoretically allowed parameter space domain within our perturbative approximation. Among the seven physical Higgs states of this model, the mass of the lighter (heavier) CP even state h 0 (H 0 ) will always satisfy a theoretical upper (lower) bound that is reached for a critical value μ c of μ (the mass parameter controlling triple couplings among the doublet/triplet Higgses). Saturating the unitarity bounds, we find an upper bound m h 0 or approx. μ c and μ c . In the first regime the Higgs sector is typically very heavy, and only h 0 that becomes SM-like could be accessible to the LHC. In contrast, in the second regime, somewhat overlooked in the literature, most of the Higgs sector is light. In particular, the heaviest state H 0 becomes SM-like, the lighter states being the CP odd Higgs, the (doubly) charged Higgses, and a decoupled h 0 , possibly leading to a distinctive phenomenology at the colliders.

  12. Speciation of Fe(II) and Fe(III) in Contaminated Aquifer Sediments Using Chemical Extraction Techniques

    DEFF Research Database (Denmark)

    Heron, Gorm; Crouzet, Catherine.; Bourg, Alain C. M.

    1994-01-01

    The iron mineralogy of aquifer sediments was described by chemical extraction techniques. Single-step extractions including 1 M CaC12, NaAc, oxalate, dithionite, Ti(II1)- EDTA, 0.5 M HC1,5 M HC1, hot 6 M HC1, and a sequential extraction by HI and CrIIHC1 were tested on standard iron minerals...... species are distinguished as AVS (acid volatile sulfide, hot 6 M HC1 extraction) and pyrite (sequential HI and CrIIHC1 extraction). By including a cold 5 M HC1 extraction, the total distribution of the major reactive Fe(I1) and Fe(II1) fractions in aquifer sediments can be assessed....

  13. Observational tests for H II region models - A 'champagne party'

    Energy Technology Data Exchange (ETDEWEB)

    Alloin, D; Tenorio-Tagle, G

    1979-09-01

    Observations of several neighboring H II regions associated with a molecular cloud were performed in order to test the champagne model of H II region-molecular cloud interaction leading to the supersonic expansion of molecular cloud gas. Nine different positions in the Gum 61 nebula were observed using an image dissector scanner attached to a 3.6-m telescope, and it is found that the area corresponds to a low excitation, high density nebula, with electron densities ranging between 1400 and 2800/cu cm and larger along the boundary of the ionized gas. An observed increase in pressure and density located in an interior region of the nebula is interpreted in terms of an area between two rarefaction waves generated together with a strong isothermal shock, responsible for the champagne-like streaming, by a pressure discontinuity between the ionized molecular cloud in which star formation takes place and the intercloud gas. It is noted that a velocity field determination would provide the key in understanding the evolution of such a region.

  14. Simplified Thermo-Chemical Modelling For Hypersonic Flow

    Science.gov (United States)

    Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

    2011-05-01

    Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

  15. Application of Physiologically Based Pharmacokinetic Models in Chemical Risk Assessment

    Directory of Open Access Journals (Sweden)

    Moiz Mumtaz

    2012-01-01

    Full Text Available Post-exposure risk assessment of chemical and environmental stressors is a public health challenge. Linking exposure to health outcomes is a 4-step process: exposure assessment, hazard identification, dose response assessment, and risk characterization. This process is increasingly adopting “in silico” tools such as physiologically based pharmacokinetic (PBPK models to fine-tune exposure assessments and determine internal doses in target organs/tissues. Many excellent PBPK models have been developed. But most, because of their scientific sophistication, have found limited field application—health assessors rarely use them. Over the years, government agencies, stakeholders/partners, and the scientific community have attempted to use these models or their underlying principles in combination with other practical procedures. During the past two decades, through cooperative agreements and contracts at several research and higher education institutions, ATSDR funded translational research has encouraged the use of various types of models. Such collaborative efforts have led to the development and use of transparent and user-friendly models. The “human PBPK model toolkit” is one such project. While not necessarily state of the art, this toolkit is sufficiently accurate for screening purposes. Highlighted in this paper are some selected examples of environmental and occupational exposure assessments of chemicals and their mixtures.

  16. Studies on modelling of bubble driven flows in chemical reactors

    Energy Technology Data Exchange (ETDEWEB)

    Grevskott, Sverre

    1997-12-31

    Multiphase reactors are widely used in the process industry, especially in the petrochemical industry. They very often are characterized by very good thermal control and high heat transfer coefficients against heating and cooling surfaces. This thesis first reviews recent advances in bubble column modelling, focusing on the fundamental flow equations, drag forces, transversal forces and added mass forces. The mathematical equations for the bubble column reactor are developed, using an Eulerian description for the continuous and dispersed phase in tensor notation. Conservation equations for mass, momentum, energy and chemical species are given, and the k-{epsilon} and Rice-Geary models for turbulence are described. The different algebraic solvers used in the model are described, as are relaxation procedures. Simulation results are presented and compared with experimental values. Attention is focused on the modelling of void fractions and gas velocities in the column. The energy conservation equation has been included in the bubble column model in order to model temperature distributions in a heated reactor. The conservation equation of chemical species has been included to simulate absorption of CO{sub 2}. Simulated axial and radial mass fraction profiles for CO{sub 2} in the gas phase are compared with measured values. Simulations of the dynamic behaviour of the column are also presented. 189 refs., 124 figs., 1 tab.

  17. Rapid and ultrasensitive colorimetric detection of mercury(II) by chemically initiated aggregation of gold nanoparticles

    International Nuclear Information System (INIS)

    Chen, Yinji; Chen, Wei; Yao, Li; Deng, Yi; Pan, Daodong; Cao, Jinxuan; Ogabiela, Edward; Adeloju, Samuel B.

    2015-01-01

    The article describes a method for rapid and visual determination of Hg(II) ion using unmodified gold nanoparticles (Au-NPs). It involves the addition of Au-NPs to a solution containing Hg(II) ions which, however, does not induce a color change. Next, a solution of lysine is added which induces the aggregation of the Au-NPs and causes the color of the solution to change from wine-red to purple. The whole on-site detection process can be executed in less than 15 min. Other amines (ethylenediamine, arginine, and melamine) were also investigated with respect to their capability to induce aggregation. Notably, only amines containing more than one amino group were found to be effective, but a 0.4 μM and pH 8 solution of lysine was found to give the best results. The detection limits for Hg (II) are 8.4 pM (for instrumental read-out) and 10 pM (for visual read-out). To the best of our knowledge, this LOD is better than those reported for any other existing rapid screening methods. The assay is not interfered by the presence of other common metal ions even if present in 1000-fold excess over Hg(II) concentration. It was successfully applied to the determination of Hg(II) in spiked tap water samples. We perceive that this method provides an excellent tool for rapid and ultrasensitive on-site determination of Hg(II) ions at low cost, with relative ease and minimal operation. (author)

  18. Air quality modeling: evaluation of chemical and meteorological parameterizations

    International Nuclear Information System (INIS)

    Kim, Youngseob

    2011-01-01

    The influence of chemical mechanisms and meteorological parameterizations on pollutant concentrations calculated with an air quality model is studied. The influence of the differences between two gas-phase chemical mechanisms on the formation of ozone and aerosols in Europe is low on average. For ozone, the large local differences are mainly due to the uncertainty associated with the kinetics of nitrogen monoxide (NO) oxidation reactions on the one hand and the representation of different pathways for the oxidation of aromatic compounds on the other hand. The aerosol concentrations are mainly influenced by the selection of all major precursors of secondary aerosols and the explicit treatment of chemical regimes corresponding to the nitrogen oxides (NO x ) levels. The influence of the meteorological parameterizations on the concentrations of aerosols and their vertical distribution is evaluated over the Paris region in France by comparison to lidar data. The influence of the parameterization of the dynamics in the atmospheric boundary layer is important; however, it is the use of an urban canopy model that improves significantly the modeling of the pollutant vertical distribution (author) [fr

  19. Probabilistic consequence model of accidenal or intentional chemical releases.

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Y.-S.; Samsa, M. E.; Folga, S. M.; Hartmann, H. M.

    2008-06-02

    In this work, general methodologies for evaluating the impacts of large-scale toxic chemical releases are proposed. The potential numbers of injuries and fatalities, the numbers of hospital beds, and the geographical areas rendered unusable during and some time after the occurrence and passage of a toxic plume are estimated on a probabilistic basis. To arrive at these estimates, historical accidental release data, maximum stored volumes, and meteorological data were used as inputs into the SLAB accidental chemical release model. Toxic gas footprints from the model were overlaid onto detailed population and hospital distribution data for a given region to estimate potential impacts. Output results are in the form of a generic statistical distribution of injuries and fatalities associated with specific toxic chemicals and regions of the United States. In addition, indoor hazards were estimated, so the model can provide contingency plans for either shelter-in-place or evacuation when an accident occurs. The stochastic distributions of injuries and fatalities are being used in a U.S. Department of Homeland Security-sponsored decision support system as source terms for a Monte Carlo simulation that evaluates potential measures for mitigating terrorist threats. This information can also be used to support the formulation of evacuation plans and to estimate damage and cleanup costs.

  20. Laser-enhanced chemical reactions and the liquid state. II. Possible applications to nuclear fuel reprocessing

    International Nuclear Information System (INIS)

    DePoorter, G.L.; Rofer-DePoorter, C.K.

    1976-01-01

    Laser photochemistry is surveyed as a possible improvement upon the Purex process for reprocessing spent nuclear fuel. Most of the components of spent nuclear fuel are photochemically active, and lasers can be used to selectively excite individual chemical species. The great variety of chemical species present and the degree of separation that must be achieved present difficulties in reprocessing. Lasers may be able to improve the necessary separations by photochemical reaction or effects on rates and equilibria of reactions

  1. EMPIRE-II statistical model code for nuclear reaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Herman, M [International Atomic Energy Agency, Vienna (Austria)

    2001-12-15

    EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)

  2. Advances in modeling of chemical vapor infiltration for tube fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Technology

    1998-04-01

    The forced flow/thermal gradient chemical vapor infiltration process (FCVI) can be used for fabrication of tube-shaped components of ceramic matrix composites. Recent experimental work at Oak Ridge National Laboratory (ORNL) includes process and materials development studies using a small tube reactor. Use of FCVI for this geometry involves significant changes in fixturing as compared to disk-shaped preforms previously fabricated. The authors have used their computer model of the CVI process to simulate tube densification and to identify process modifications that will decrease processing time. This report presents recent model developments and applications.

  3. Chemical event chain model of coupled genetic oscillators.

    Science.gov (United States)

    Jörg, David J; Morelli, Luis G; Jülicher, Frank

    2018-03-01

    We introduce a stochastic model of coupled genetic oscillators in which chains of chemical events involved in gene regulation and expression are represented as sequences of Poisson processes. We characterize steady states by their frequency, their quality factor, and their synchrony by the oscillator cross correlation. The steady state is determined by coupling and exhibits stochastic transitions between different modes. The interplay of stochasticity and nonlinearity leads to isolated regions in parameter space in which the coupled system works best as a biological pacemaker. Key features of the stochastic oscillations can be captured by an effective model for phase oscillators that are coupled by signals with distributed delays.

  4. Chemical event chain model of coupled genetic oscillators

    Science.gov (United States)

    Jörg, David J.; Morelli, Luis G.; Jülicher, Frank

    2018-03-01

    We introduce a stochastic model of coupled genetic oscillators in which chains of chemical events involved in gene regulation and expression are represented as sequences of Poisson processes. We characterize steady states by their frequency, their quality factor, and their synchrony by the oscillator cross correlation. The steady state is determined by coupling and exhibits stochastic transitions between different modes. The interplay of stochasticity and nonlinearity leads to isolated regions in parameter space in which the coupled system works best as a biological pacemaker. Key features of the stochastic oscillations can be captured by an effective model for phase oscillators that are coupled by signals with distributed delays.

  5. Observed and modelledchemical weather” during ESCOMPTE

    Science.gov (United States)

    Dufour, A.; Amodei, M.; Ancellet, G.; Peuch, V.-H.

    2005-03-01

    The new MOdèle de Chimie Atmosphérique à Grande Echelle (MOCAGE) three-dimensional multiscale chemistry and transport model (CTM) has been applied to study heavy pollution episodes observed during the ESCOMPTE experiment. The model considers the troposphere and lower stratosphere, and allows the possibility of zooming from the planetary scale down to the regional scale over limited area subdomains. Like this, it generates its own time-dependent chemical boundary conditions in the vertical and in the horizontal. This paper focuses on the evaluation and quantification of uncertainties related to chemical and transport modelling during two intensive observing periods, IOP2 and IOP4 (June 20-26 and July 10-14, 2001, respectively). Simulations are compared to the database of four-dimensional observations, which includes ground-based sites and aircraft measurements, radiosoundings, and quasi-continuous measurements of ozone by LIDARs. Thereby, the observed and modelled day-to-day variabilities in air composition both at the surface and in the vertical have been assessed. Then, three sensitivity studies are conducted concerning boundary conditions, accuracy of the emission dataset, and representation of chemistry. Firstly, to go further in the analysis of chemical boundary conditions, results from the standard grid nesting set-up and altered configurations, relying on climatologies, are compared. Along with other recent studies, this work advocates the systematic coupling of limited-area models with global CTMs, even for regional air quality studies or forecasts. Next, we evaluate the benefits of using the detailed high-resolution emissions inventory of ESCOMPTE: improvements are noticeable both on ozone reactivity and on the concentrations of various species of the ozone photochemical cycle especially primary ones. Finally, we provide some insights on the comparison of two simulations differing only by the parameterisation of chemistry and using two state

  6. AN ANALYTIC MODEL OF DUSTY, STRATIFIED, SPHERICAL H ii REGIONS

    Energy Technology Data Exchange (ETDEWEB)

    Rodríguez-Ramírez, J. C.; Raga, A. C. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Ap. 70-543, 04510 D.F., México (Mexico); Lora, V. [Astronomisches Rechen-Institut, Zentrum für Astronomie der Universität, Mönchhofstr. 12-14, D-69120 Heidelberg (Germany); Cantó, J., E-mail: juan.rodriguez@nucleares.unam.mx [Instituto de Astronomía, Universidad Nacional Autónoma de México, Ap. 70-468, 04510 D. F., México (Mexico)

    2016-12-20

    We study analytically the effect of radiation pressure (associated with photoionization processes and with dust absorption) on spherical, hydrostatic H ii regions. We consider two basic equations, one for the hydrostatic balance between the radiation-pressure components and the gas pressure, and another for the balance among the recombination rate, the dust absorption, and the ionizing photon rate. Based on appropriate mathematical approximations, we find a simple analytic solution for the density stratification of the nebula, which is defined by specifying the radius of the external boundary, the cross section of dust absorption, and the luminosity of the central star. We compare the analytic solution with numerical integrations of the model equations of Draine, and find a wide range of the physical parameters for which the analytic solution is accurate.

  7. Equilibrium modeling of mono and binary sorption of Cu(II and Zn(II onto chitosan gel beads

    Directory of Open Access Journals (Sweden)

    Nastaj Józef

    2016-12-01

    Full Text Available The objective of the work are in-depth experimental studies of Cu(II and Zn(II ion removal on chitosan gel beads from both one- and two-component water solutions at the temperature of 303 K. The optimal process conditions such as: pH value, dose of sorbent and contact time were determined. Based on the optimal process conditions, equilibrium and kinetic studies were carried out. The maximum sorption capacities equaled: 191.25 mg/g and 142.88 mg/g for Cu(II and Zn(II ions respectively, when the sorbent dose was 10 g/L and the pH of a solution was 5.0 for both heavy metal ions. One-component sorption equilibrium data were successfully presented for six of the most useful three-parameter equilibrium models: Langmuir-Freundlich, Redlich-Peterson, Sips, Koble-Corrigan, Hill and Toth. Extended forms of Langmuir-Freundlich, Koble-Corrigan and Sips models were also well fitted to the two-component equilibrium data obtained for different ratios of concentrations of Cu(II and Zn(II ions (1:1, 1:2, 2:1. Experimental sorption data were described by two kinetic models of the pseudo-first and pseudo-second order. Furthermore, an attempt to explain the mechanisms of the divalent metal ion sorption process on chitosan gel beads was undertaken.

  8. CHEMICAL INTERACTIONS OF ARSENATE, ARSENITE, PHOSPHATE, AND SILICATE WITH IRON (II, III) HYDROXYCARBONATE GREEN RUST

    Science.gov (United States)

    Granular zerovalent iron has been proposed to be used as a medium in permeable reactive barriers (PRBs) to remove arsenic from contaminated groundwater. Iron(II, III) hydroxycarbonate green rust (carbonate green rust, or CGR) is a major corrosion product of zerovalent iron under ...

  9. Chemical Remediation of Nickel(II) Waste: A Laboratory Experiment for General Chemistry Students

    Science.gov (United States)

    Corcoran, K. Blake; Rood, Brian E.; Trogden, Bridget G.

    2011-01-01

    This project involved developing a method to remediate large quantities of aqueous waste from a general chemistry laboratory experiment. Aqueous Ni(II) waste from a general chemistry laboratory experiment was converted into solid nickel hydroxide hydrate with a substantial decrease in waste volume. The remediation method was developed for a…

  10. Research on mouse model of grade II corneal alkali burn

    Directory of Open Access Journals (Sweden)

    Jun-Qiang Bai

    2016-04-01

    Full Text Available AIM: To choose appropriate concentration of sodium hydroxide (NaOH solution to establish a stable and consistent corneal alkali burn mouse model in grade II. METHODS: The mice (n=60 were randomly divided into four groups and 15 mice each group. Corneal alkali burns were induced by placing circle filter paper soaked with NaOH solutions on the right central cornea for 30s. The concentrations of NaOH solutions of groups A, B, C, and D were 0.1 mol/L, 0.15 mol/L , 0.2 mol/L, and 1.0 mol/L respectively. Then these corneas were irrigated with 20 mL physiological saline (0.9% NaCl. On day 7 postburn, slit lamp microscope was used to observe corneal opacity, corneal epithelial sodium fluorescein staining positive rate, incidence of corneal ulcer and corneal neovascularization, meanwhile pictures of the anterior eyes were taken. Cirrus spectral domain optical coherence tomography was used to scan cornea to observe corneal epithelial defect and corneal ulcer. RESULTS: Corneal opacity scores ( were not significantly different between the group A and group B (P=0.097. Incidence of corneal ulcer in group B was significantly higher than that in group A (P=0.035. Incidence of corneal ulcer and perforation rate in group B was lower than that in group C. Group C and D had corneal neovascularization, and incidence of corneal neovascularization in group D was significantly higher than that in group C (P=0.000. CONCLUSION: Using 0.15 mol/L NaOH can establish grade II mouse model of corneal alkali burns.

  11. Molecular finite-size effects in stochastic models of equilibrium chemical systems.

    Science.gov (United States)

    Cianci, Claudia; Smith, Stephen; Grima, Ramon

    2016-02-28

    The reaction-diffusion master equation (RDME) is a standard modelling approach for understanding stochastic and spatial chemical kinetics. An inherent assumption is that molecules are point-like. Here, we introduce the excluded volume reaction-diffusion master equation (vRDME) which takes into account volume exclusion effects on stochastic kinetics due to a finite molecular radius. We obtain an exact closed form solution of the RDME and of the vRDME for a general chemical system in equilibrium conditions. The difference between the two solutions increases with the ratio of molecular diameter to the compartment length scale. We show that an increase in the fraction of excluded space can (i) lead to deviations from the classical inverse square root law for the noise-strength, (ii) flip the skewness of the probability distribution from right to left-skewed, (iii) shift the equilibrium of bimolecular reactions so that more product molecules are formed, and (iv) strongly modulate the Fano factors and coefficients of variation. These volume exclusion effects are found to be particularly pronounced for chemical species not involved in chemical conservation laws. Finally, we show that statistics obtained using the vRDME are in good agreement with those obtained from Brownian dynamics with excluded volume interactions.

  12. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2017-05-02

    The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Modeling turbulence structure. Chemical kinetics interaction in turbulent reactive flows

    Energy Technology Data Exchange (ETDEWEB)

    Magnussen, B F [The Norwegian Univ. of Science and Technology, Trondheim (Norway)

    1998-12-31

    The challenge of the mathematical modelling is to transfer basic physical knowledge into a mathematical formulation such that this knowledge can be utilized in computational simulation of practical problems. The combustion phenomena can be subdivided into a large set of interconnected phenomena like flow, turbulence, thermodynamics, chemical kinetics, radiation, extinction, ignition etc. Combustion in one application differs from combustion in another area by the relative importance of the various phenomena. The difference in fuel, geometry and operational conditions often causes the differences. The computer offers the opportunity to treat the individual phenomena and their interactions by models with wide operational domains. The relative magnitude of the various phenomena therefore becomes the consequence of operational conditions and geometry and need not to be specified on the basis of experience for the given problem. In mathematical modelling of turbulent combustion, one of the big challenges is how to treat the interaction between the chemical reactions and the fluid flow i.e. the turbulence. Different scientists adhere to different concepts like the laminar flamelet approach, the pdf approach of the Eddy Dissipation Concept. Each of these approaches offers different opportunities and problems. All these models are based on a sound physical basis, however none of these have general validity in taking into consideration all detail of the physical chemical interaction. The merits of the models can only be judged by their ability to reproduce physical reality and consequences of operational and geometric conditions in a combustion system. The presentation demonstrates and discusses the development of a coherent combustion technology for energy conversion and safety based on the Eddy Dissipation Concept by Magnussen. (author) 30 refs.

  14. Modeling turbulence structure. Chemical kinetics interaction in turbulent reactive flows

    Energy Technology Data Exchange (ETDEWEB)

    Magnussen, B.F. [The Norwegian Univ. of Science and Technology, Trondheim (Norway)

    1997-12-31

    The challenge of the mathematical modelling is to transfer basic physical knowledge into a mathematical formulation such that this knowledge can be utilized in computational simulation of practical problems. The combustion phenomena can be subdivided into a large set of interconnected phenomena like flow, turbulence, thermodynamics, chemical kinetics, radiation, extinction, ignition etc. Combustion in one application differs from combustion in another area by the relative importance of the various phenomena. The difference in fuel, geometry and operational conditions often causes the differences. The computer offers the opportunity to treat the individual phenomena and their interactions by models with wide operational domains. The relative magnitude of the various phenomena therefore becomes the consequence of operational conditions and geometry and need not to be specified on the basis of experience for the given problem. In mathematical modelling of turbulent combustion, one of the big challenges is how to treat the interaction between the chemical reactions and the fluid flow i.e. the turbulence. Different scientists adhere to different concepts like the laminar flamelet approach, the pdf approach of the Eddy Dissipation Concept. Each of these approaches offers different opportunities and problems. All these models are based on a sound physical basis, however none of these have general validity in taking into consideration all detail of the physical chemical interaction. The merits of the models can only be judged by their ability to reproduce physical reality and consequences of operational and geometric conditions in a combustion system. The presentation demonstrates and discusses the development of a coherent combustion technology for energy conversion and safety based on the Eddy Dissipation Concept by Magnussen. (author) 30 refs.

  15. Sesquiterpene lactone mix as a diagnostic tool for Asteraceae allergic contact dermatitis: chemical explanation for its poor performance and Sesquiterpene lactone mix II as a proposed improvement.

    Science.gov (United States)

    Jacob, Mathias; Brinkmann, Jürgen; Schmidt, Thomas J

    2012-05-01

    Two preparations are currently in use for the diagnosis of allergic contact dermatitis caused by Asteraceae: (i) Sesquiterpene lactone (SL) mix [three pure sesquiterpene lactones (STLs)], whose use has been questioned, owing to an insufficient rate of true-positive results; and (ii) Compositae mix, consisting of five Asteraceae extracts, which is problematic because of lack of standardization and questionable reproducibility. To analyse the reasons for the narrow sensitivity of SL mix from a chemoinformatic point of view, and to propose a solution by rational selection of alternative constituents for a new SL mix II covering a broader cohort of allergic patients. Structural and biological information on allergenic STLs was retrieved from databases and the literature, and molecular modelling and chemoinformatic computations were performed. An explanation for the insufficient hit rate of SL mix is that the three constituents possess extremely similar molecular structures/properties and do not represent well the structural diversity of allergenic STLs. STLs that are known as constituents of Compositae mix plants show much a wider diversity, which explains the higher positive rate. On the basis of their positions in chemical property space, a new collection of STLs that more evenly cover the overall structural diversity spectrum is proposed. SL mix II is likely to detect a larger number of patients sensitized to Asteraceae. © 2012 John Wiley & Sons A/S.

  16. Reduced chemical kinetic model of detonation combustion of one- and multi-fuel gaseous mixtures with air

    Science.gov (United States)

    Fomin, P. A.

    2018-03-01

    Two-step approximate models of chemical kinetics of detonation combustion of (i) one hydrocarbon fuel CnHm (for example, methane, propane, cyclohexane etc.) and (ii) multi-fuel gaseous mixtures (∑aiCniHmi) (for example, mixture of methane and propane, synthesis gas, benzene and kerosene) are presented for the first time. The models can be used for any stoichiometry, including fuel/fuels-rich mixtures, when reaction products contain molecules of carbon. Owing to the simplicity and high accuracy, the models can be used in multi-dimensional numerical calculations of detonation waves in corresponding gaseous mixtures. The models are in consistent with the second law of thermodynamics and Le Chatelier's principle. Constants of the models have a clear physical meaning. The models can be used for calculation thermodynamic parameters of the mixture in a state of chemical equilibrium.

  17. Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation.

    Science.gov (United States)

    Liao, Rong-Zhen; Yu, Jian-Guo; Himo, Fahmi

    2011-05-10

    We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.

  18. Life system modeling and intelligent computing. Pt. II. Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Li, Kang; Irwin, George W. (eds.) [Belfast Queen' s Univ. (United Kingdom). School of Electronics, Electrical Engineering and Computer Science; Fei, Minrui; Jia, Li [Shanghai Univ. (China). School of Mechatronical Engineering and Automation

    2010-07-01

    This book is part II of a two-volume work that contains the refereed proceedings of the International Conference on Life System Modeling and Simulation, LSMS 2010 and the International Conference on Intelligent Computing for Sustainable Energy and Environment, ICSEE 2010, held in Wuxi, China, in September 2010. The 194 revised full papers presented were carefully reviewed and selected from over 880 submissions and recommended for publication by Springer in two volumes of Lecture Notes in Computer Science (LNCS) and one volume of Lecture Notes in Bioinformatics (LNBI). This particular volume of Lecture Notes in Computer Science (LNCS) includes 55 papers covering 7 relevant topics. The 56 papers in this volume are organized in topical sections on advanced evolutionary computing theory and algorithms; advanced neural network and fuzzy system theory and algorithms; modeling and simulation of societies and collective behavior; biomedical signal processing, imaging, and visualization; intelligent computing and control in distributed power generation systems; intelligent methods in power and energy infrastructure development; intelligent modeling, monitoring, and control of complex nonlinear systems. (orig.)

  19. Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.

    Science.gov (United States)

    Svelle, Stian; Tuma, Christian; Rozanska, Xavier; Kerber, Torsten; Sauer, Joachim

    2009-01-21

    The methylation of ethene, propene, and t-2-butene by methanol over the acidic microporous H-ZSM-5 catalyst has been investigated by a range of computational methods. Density functional theory (DFT) with periodic boundary conditions (PBE functional) fails to describe the experimentally determined decrease of apparent energy barriers with the alkene size due to inadequate description of dispersion forces. Adding a damped dispersion term expressed as a parametrized sum over atom pair C(6) contributions leads to uniformly underestimated barriers due to self-interaction errors. A hybrid MP2:DFT scheme is presented that combines MP2 energy calculations on a series of cluster models of increasing size with periodic DFT calculations, which allows extrapolation to the periodic MP2 limit. Additionally, errors caused by the use of finite basis sets, contributions of higher order correlation effects, zero-point vibrational energy, and thermal contributions to the enthalpy were evaluated and added to the "periodic" MP2 estimate. This multistep approach leads to enthalpy barriers at 623 K of 104, 77, and 48 kJ/mol for ethene, propene, and t-2-butene, respectively, which deviate from the experimentally measured values by 0, +13, and +8 kJ/mol. Hence, enthalpy barriers can be calculated with near chemical accuracy, which constitutes significant progress in the quantum chemical modeling of reactions in heterogeneous catalysis in general and microporous zeolites in particular.

  20. Biosorption optimization of lead(II), cadmium(II) and copper(II) using response surface methodology and applicability in isotherms and thermodynamics modeling

    International Nuclear Information System (INIS)

    Singh, Rajesh; Chadetrik, Rout; Kumar, Rajender; Bishnoi, Kiran; Bhatia, Divya; Kumar, Anil; Bishnoi, Narsi R.; Singh, Namita

    2010-01-01

    The present study was carried out to optimize the various environmental conditions for biosorption of Pb(II), Cd(II) and Cu(II) by investigating as a function of the initial metal ion concentration, temperature, biosorbent loading and pH using Trichoderma viride as adsorbent. Biosorption of ions from aqueous solution was optimized in a batch system using response surface methodology. The values of R 2 0.9716, 0.9699 and 0.9982 for Pb(II), Cd(II) and Cu(II) ions, respectively, indicated the validity of the model. The thermodynamic properties ΔG o , ΔH o , ΔE o and ΔS o by the metal ions for biosorption were analyzed using the equilibrium constant value obtained from experimental data at different temperatures. The results showed that biosorption of Pb(II) ions by T. viride adsorbent is more endothermic and spontaneous. The study was attempted to offer a better understating of representative biosorption isotherms and thermodynamics with special focuses on binding mechanism for biosorption using the FTIR spectroscopy.

  1. Biosorption optimization of lead(II), cadmium(II) and copper(II) using response surface methodology and applicability in isotherms and thermodynamics modeling

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Rajesh; Chadetrik, Rout; Kumar, Rajender; Bishnoi, Kiran; Bhatia, Divya; Kumar, Anil [Department of Environmental Science and Engineering, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Bishnoi, Narsi R., E-mail: nrbishnoi@gmail.com [Department of Environmental Science and Engineering, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Singh, Namita [Department of Bio and Nanotechnology, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India)

    2010-02-15

    The present study was carried out to optimize the various environmental conditions for biosorption of Pb(II), Cd(II) and Cu(II) by investigating as a function of the initial metal ion concentration, temperature, biosorbent loading and pH using Trichoderma viride as adsorbent. Biosorption of ions from aqueous solution was optimized in a batch system using response surface methodology. The values of R{sup 2} 0.9716, 0.9699 and 0.9982 for Pb(II), Cd(II) and Cu(II) ions, respectively, indicated the validity of the model. The thermodynamic properties {Delta}G{sup o}, {Delta}H{sup o}, {Delta}E{sup o} and {Delta}S{sup o} by the metal ions for biosorption were analyzed using the equilibrium constant value obtained from experimental data at different temperatures. The results showed that biosorption of Pb(II) ions by T. viride adsorbent is more endothermic and spontaneous. The study was attempted to offer a better understating of representative biosorption isotherms and thermodynamics with special focuses on binding mechanism for biosorption using the FTIR spectroscopy.

  2. Incorporation of chemical kinetic models into process control

    International Nuclear Information System (INIS)

    Herget, C.J.; Frazer, J.W.

    1981-01-01

    An important consideration in chemical process control is to determine the precise rationing of reactant streams, particularly when a large time delay exists between the mixing of the reactants and the measurement of the product. In this paper, a method is described for incorporating chemical kinetic models into the control strategy in order to achieve optimum operating conditions. The system is first characterized by determining a reaction rate surface as a function of all input reactant concentrations over a feasible range. A nonlinear constrained optimization program is then used to determine the combination of reactants which produces the specified yield at minimum cost. This operating condition is then used to establish the nominal concentrations of the reactants. The actual operation is determined through a feedback control system employing a Smith predictor. The method is demonstrated on a laboratory bench scale enzyme reactor

  3. Simulation of reactive nanolaminates using reduced models: II. Normal propagation

    Energy Technology Data Exchange (ETDEWEB)

    Salloum, Maher; Knio, Omar M. [Department of Mechanical Engineering, The Johns Hopkins University, Baltimore, MD 21218-2686 (United States)

    2010-03-15

    Transient normal flame propagation in reactive Ni/Al multilayers is analyzed computationally. Two approaches are implemented, based on generalization of earlier methodology developed for axial propagation, and on extension of the model reduction formalism introduced in Part I. In both cases, the formulation accommodates non-uniform layering as well as the presence of inert layers. The equations of motion for the reactive system are integrated using a specially-tailored integration scheme, that combines extended-stability, Runge-Kutta-Chebychev (RKC) integration of diffusion terms with exact treatment of the chemical source term. The detailed and reduced models are first applied to the analysis of self-propagating fronts in uniformly-layered materials. Results indicate that both the front velocities and the ignition threshold are comparable for normal and axial propagation. Attention is then focused on analyzing the effect of a gap composed of inert material on reaction propagation. In particular, the impacts of gap width and thermal conductivity are briefly addressed. Finally, an example is considered illustrating reaction propagation in reactive composites combining regions corresponding to two bilayer widths. This setup is used to analyze the effect of the layering frequency on the velocity of the corresponding reaction fronts. In all cases considered, good agreement is observed between the predictions of the detailed model and the reduced model, which provides further support for adoption of the latter. (author)

  4. Modeling Degradation in Solid Oxide Electrolysis Cells - Volume II

    Energy Technology Data Exchange (ETDEWEB)

    Manohar Motwani

    2011-09-01

    Idaho National Laboratory has an ongoing project to generate hydrogen from steam using solid oxide electrolysis cells (SOECs). To accomplish this, technical and degradation issues associated with the SOECs will need to be addressed. This report covers various approaches being pursued to model degradation issues in SOECs. An electrochemical model for degradation of SOECs is presented. The model is based on concepts in local thermodynamic equilibrium in systems otherwise in global thermodynamic non-equilibrium. It is shown that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential,, within the electrolyte. The within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just near the oxygen electrode/electrolyte interface, leading to oxygen electrode delamination. These predictions are in accordance with the reported literature on the subject. Development of high pressures may be avoided by introducing some electronic conduction in the electrolyte. By combining equilibrium thermodynamics, non-equilibrium (diffusion) modeling, and first-principles, atomic scale calculations were performed to understand the degradation mechanisms and provide practical recommendations on how to inhibit and/or completely mitigate them.

  5. Cellular automaton model of mass transport with chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.; Blankleider, B.

    1993-10-01

    The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes advection and diffusion in a simple way, and as no restriction is placed on the number of particles at a lattice site, it is also able to describe a wide variety of chemical reactions. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. Simulations on one-and two-dimensional lattices show that the discrete model can be used to approximate the solutions of the continuum equations. We discuss discrepancies which arise from correlations between molecules and how these discrepancies disappear as the continuum limit is approached. Of particular interest are simulations displaying long-time behaviour which depends on long-wavelength statistical fluctuations not accounted for by the standard equations. The model is applied to the reactions a + b ↔ c and a + b → c with homogeneous and inhomogeneous initial conditions as well as to systems subject to autocatalytic reactions and displaying spontaneous formation of spatial concentration patterns. (author) 9 figs., 34 refs

  6. Modeling of free radical polymerization up to high conversion. II. Development of a mathematical model.

    NARCIS (Netherlands)

    Tefera shibeshe, N.; Tefera, N.; Weickert, G.; Westerterp, K.R.

    1997-01-01

    In free radical polymerization diffusion-controlled processes take place simultaneously to the normal chemical reactions. Despite extensive efforts to model such processes a consistent model for the design of a polymerization reactor has not yet been established. In this article a semiempirical

  7. Chemical kinetic modeling of H{sub 2} applications

    Energy Technology Data Exchange (ETDEWEB)

    Marinov, N.M.; Westbrook, C.K.; Cloutman, L.D. [Lawrence Livermore National Lab., CA (United States)] [and others

    1995-09-01

    Work being carried out at LLNL has concentrated on studies of the role of chemical kinetics in a variety of problems related to hydrogen combustion in practical combustion systems, with an emphasis on vehicle propulsion. Use of hydrogen offers significant advantages over fossil fuels, and computer modeling provides advantages when used in concert with experimental studies. Many numerical {open_quotes}experiments{close_quotes} can be carried out quickly and efficiently, reducing the cost and time of system development, and many new and speculative concepts can be screened to identify those with sufficient promise to pursue experimentally. This project uses chemical kinetic and fluid dynamic computational modeling to examine the combustion characteristics of systems burning hydrogen, either as the only fuel or mixed with natural gas. Oxidation kinetics are combined with pollutant formation kinetics, including formation of oxides of nitrogen but also including air toxics in natural gas combustion. We have refined many of the elementary kinetic reaction steps in the detailed reaction mechanism for hydrogen oxidation. To extend the model to pressures characteristic of internal combustion engines, it was necessary to apply theoretical pressure falloff formalisms for several key steps in the reaction mechanism. We have continued development of simplified reaction mechanisms for hydrogen oxidation, we have implemented those mechanisms into multidimensional computational fluid dynamics models, and we have used models of chemistry and fluid dynamics to address selected application problems. At the present time, we are using computed high pressure flame, and auto-ignition data to further refine the simplified kinetics models that are then to be used in multidimensional fluid mechanics models. Detailed kinetics studies have investigated hydrogen flames and ignition of hydrogen behind shock waves, intended to refine the detailed reactions mechanisms.

  8. Development of a benchtop baking method for chemically leavened crackers. II. Validation of the method

    Science.gov (United States)

    A benchtop baking method has been developed to predict the contribution of gluten functionality to overall flour performance for chemically leavened crackers. Using a diagnostic formula and procedure, dough rheology was analyzed to evaluate the extent of gluten development during mixing and machinin...

  9. Brownian motion in a field of force and the diffusion theory of chemical reactions. II

    NARCIS (Netherlands)

    Brinkman, H.C.

    1956-01-01

    H. A. Kramers has studied the rate of chemical reactions in view of the Brownian forces caused by a surrounding medium in temperature equilibrium. In a previous paper 3) the author gave a solution of Kramers' diffusion equation in phase space by systematic development. In this paper the general

  10. The TOMCAT global chemical transport model v1.6: description of chemical mechanism and model evaluation

    Directory of Open Access Journals (Sweden)

    S. A. Monks

    2017-08-01

    Full Text Available This paper documents the tropospheric chemical mechanism scheme used in the TOMCAT 3-D chemical transport model. The current scheme includes a more detailed representation of hydrocarbon chemistry than previously included in the model, with the inclusion of the emission and oxidation of ethene, propene, butane, toluene and monoterpenes. The model is evaluated against a range of surface, balloon, aircraft and satellite measurements. The model is generally able to capture the main spatial and seasonal features of high and low concentrations of carbon monoxide (CO, ozone (O3, volatile organic compounds (VOCs and reactive nitrogen. However, model biases are found in some species, some of which are common to chemistry models and some that are specific to TOMCAT and warrant further investigation. The most notable of these biases are (1 a negative bias in Northern Hemisphere (NH winter and spring CO and a positive bias in Southern Hemisphere (SH CO throughout the year, (2 a positive bias in NH O3 in summer and a negative bias at high latitudes during SH winter and (3 a negative bias in NH winter C2 and C3 alkanes and alkenes. TOMCAT global mean tropospheric hydroxyl radical (OH concentrations are higher than estimates inferred from observations of methyl chloroform but similar to, or lower than, multi-model mean concentrations reported in recent model intercomparison studies. TOMCAT shows peak OH concentrations in the tropical lower troposphere, unlike other models which show peak concentrations in the tropical upper troposphere. This is likely to affect the lifetime and transport of important trace gases and warrants further investigation.

  11. PWR steam generator chemical cleaning. Phase I: solvent and process development. Volume II

    International Nuclear Information System (INIS)

    Larrick, A.P.; Paasch, R.A.; Hall, T.M.; Schneidmiller, D.

    1979-01-01

    A program to demonstrate chemical cleaning methods for removing magnetite corrosion products from the annuli between steam generator tubes and the tube support plates in vertical U-tube steam generators is described. These corrosion products have caused steam generator tube ''denting'' and in some cases have caused tube failures and support plate cracking in several PWR generating plants. Laboratory studies were performed to develop a chemical cleaning solvent and application process for demonstration cleaning of the Indian Point Unit 2 steam generators. The chemical cleaning solvent and application process were successfully pilot-tested by cleaning the secondary side of one of the Indian Point Unit 1 steam generators. Although the Indian Point Unit 1 steam generators do not have a tube denting problem, the pilot test provided for testing of the solvent and process using much of the same equipment and facilities that would be used for the Indian Point Unit 2 demonstration cleaning. The chemical solvent selected for the pilot test was an inhibited 3% citric acid-3% ascorbic acid solution. The application process, injection into the steam generator through the boiler blowdown system and agitation by nitrogen sparging, was tested in a nuclear environment and with corrosion products formed during years of steam generator operation at power. The test demonstrated that the magnetite corrosion products in simulated tube-to-tube support plate annuli can be removed by chemical cleaning; that corrosion resulting from the cleaning is not excessive; and that steam generator cleaning can be accomplished with acceptable levels of radiation exposure to personnel

  12. On unified field theories, dynamical torsion and geometrical models: II

    International Nuclear Information System (INIS)

    Cirilo-Lombardo, D.J.

    2011-01-01

    We analyze in this letter the same space-time structure as that presented in our previous reference (Part. Nucl, Lett. 2010. V.7, No.5. P.299-307), but relaxing now the condition a priori of the existence of a potential for the torsion. We show through exact cosmological solutions from this model, where the geometry is Euclidean RxO 3 ∼ RxSU(2), the relation between the space-time geometry and the structure of the gauge group. Precisely this relation is directly connected with the relation of the spin and torsion fields. The solution of this model is explicitly compared with our previous ones and we find that: i) the torsion is not identified directly with the Yang-Mills type strength field, ii) there exists a compatibility condition connected with the identification of the gauge group with the geometric structure of the space-time: this fact leads to the identification between derivatives of the scale factor a with the components of the torsion in order to allow the Hosoya-Ogura ansatz (namely, the alignment of the isospin with the frame geometry of the space-time), and iii) of two possible structures of the torsion the 'tratorial' form (the only one studied here) forbid wormhole configurations, leading only to cosmological instanton space-time in eternal expansion

  13. Cellular automaton model of coupled mass transport and chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.

    1994-01-01

    Mass transport, coupled with chemical reactions, is modelled as a cellular automaton in which solute molecules perform a random walk on a lattice and react according to a local probabilistic rule. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. The model is applied to the reactions a + b ↔c and a + b →c, where we observe interesting macroscopic effects resulting from microscopic fluctuations and spatial correlations between molecules. We also simulate autocatalytic reaction schemes displaying spontaneous formation of spatial concentration patterns. Finally, we propose and discuss the limitations of a simple model for mineral-solute interaction. (author) 5 figs., 20 refs

  14. Model of comet comae. II. Effects of solar photodissociative ionization

    International Nuclear Information System (INIS)

    Huebner, W.F.; Giguere, P.T.

    1980-01-01

    Improvements to our computer model of coma plotochemistry are described. These include an expansion of the chemical reactions network and new rate constants that have been measured only recently. Photolytic reactions of additional molecules are incorporated, and photolytic branching ratios are treated in far greater detail than in our previous work. A total of 25 photodissociative ionization (PDI) reactions are now considered (as compared to only 3 PDI reactions previously). Solar PDI of the mother molecule CO 2 is shown to compete effectively with photoionization of CO in the production of observed CO + . The CO + density peak predicted by our improved model, for COP 2 or CO mother molecules, is deep in the inner coma, in better agreement with observation than our old CO 2 model. However, neither CO 2 nor CO mother molecule calculations reproduce the CO + /H 2 O + ratio observed in comet Kohoutek. PDI products of CO 2 , CO, CH 4 , and NH 3 mother molecules fuel a complex chemistry scheme, producing inner coma abundances of CN, C 2 , and C 3 much greater than previously calculated

  15. Modelling of structural effects on chemical reactions in turbulent flows

    Energy Technology Data Exchange (ETDEWEB)

    Gammelsaeter, H.R.

    1997-12-31

    Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.

  16. To Model Chemical Reactivity in Heterogeneous Emulsions, Think Homogeneous Microemulsions.

    Science.gov (United States)

    Bravo-Díaz, Carlos; Romsted, Laurence Stuart; Liu, Changyao; Losada-Barreiro, Sonia; Pastoriza-Gallego, Maria José; Gao, Xiang; Gu, Qing; Krishnan, Gunaseelan; Sánchez-Paz, Verónica; Zhang, Yongliang; Dar, Aijaz Ahmad

    2015-08-25

    Two important and unsolved problems in the food industry and also fundamental questions in colloid chemistry are how to measure molecular distributions, especially antioxidants (AOs), and how to model chemical reactivity, including AO efficiency in opaque emulsions. The key to understanding reactivity in organized surfactant media is that reaction mechanisms are consistent with a discrete structures-separate continuous regions duality. Aggregate structures in emulsions are determined by highly cooperative but weak organizing forces that allow reactants to diffuse at rates approaching their diffusion-controlled limit. Reactant distributions for slow thermal bimolecular reactions are in dynamic equilibrium, and their distributions are proportional to their relative solubilities in the oil, interfacial, and aqueous regions. Our chemical kinetic method is grounded in thermodynamics and combines a pseudophase model with methods for monitoring the reactions of AOs with a hydrophobic arenediazonium ion probe in opaque emulsions. We introduce (a) the logic and basic assumptions of the pseudophase model used to define the distributions of AOs among the oil, interfacial, and aqueous regions in microemulsions and emulsions and (b) the dye derivatization and linear sweep voltammetry methods for monitoring the rates of reaction in opaque emulsions. Our results show that this approach provides a unique, versatile, and robust method for obtaining quantitative estimates of AO partition coefficients or partition constants and distributions and interfacial rate constants in emulsions. The examples provided illustrate the effects of various emulsion properties on AO distributions such as oil hydrophobicity, emulsifier structure and HLB, temperature, droplet size, surfactant charge, and acidity on reactant distributions. Finally, we show that the chemical kinetic method provides a natural explanation for the cut-off effect, a maximum followed by a sharp reduction in AO efficiency with

  17. Fracture initiation associated with chemical degradation: observation and modeling

    Energy Technology Data Exchange (ETDEWEB)

    Byoungho Choi; Zhenwen Zhou; Chudnovsky, Alexander [Illinois Univ., Dept. of Civil and Materials Engineering (M/C 246), Chicago, IL (United States); Stivala, Salvatore S. [Stevens Inst. of Technology, Dept. of Chemistry and Chemical Biology, Hoboken, NJ (United States); Sehanobish, Kalyan; Bosnyak, Clive P. [Dow Chemical Co., Freeport, TX (United States)

    2005-01-01

    The fracture initiation in engineering thermoplastics resulting from chemical degradation is usually observed in the form of a microcrack network within a surface layer of degraded polymer exposed to a combined action of mechanical stresses and chemically aggressive environment. Degradation of polymers is usually manifested in a reduction of molecular weight, increase of crystallinity in semi crystalline polymers, increase of material density, a subtle increase in yield strength, and a dramatic reduction in toughness. An increase in material density, i.e., shrinkage of the degraded layer is constrained by adjacent unchanged material results in a buildup of tensile stress within the degraded layer and compressive stress in the adjacent unchanged material due to increasing incompatibility between the two. These stresses are an addition to preexisting manufacturing and service stresses. At a certain level of degradation, a combination of toughness reduction and increase of tensile stress result in fracture initiation. A quantitative model of the described above processes is presented in these work. For specificity, the internally pressurized plastic pipes that transport a fluid containing a chemically aggressive (oxidizing) agent is used as the model of fracture initiation. Experimental observations of material density and toughness dependence on degradation reported elsewhere are employed in the model. An equation for determination of a critical level of degradation corresponding to the offset of fracture is constructed. The critical level of degradation for fracture initiation depends on the rates of toughness deterioration and build-up of the degradation related stresses as well as on the manufacturing and service stresses. A method for evaluation of the time interval prior to fracture initiation is also formulated. (Author)

  18. Assimilation of stratospheric ozone in the chemical transport model STRATAQ

    Directory of Open Access Journals (Sweden)

    B. Grassi

    2004-09-01

    Full Text Available We describe a sequential assimilation approach useful for assimilating tracer measurements into a three-dimensional chemical transport model (CTM of the stratosphere. The numerical code, developed largely according to Kha00, uses parameterizations and simplifications allowing assimilation of sparse observations and the simultaneous evaluation of analysis errors, with reasonable computational requirements. Assimilation parameters are set by using χ2 and OmF (Observation minus Forecast statistics. The CTM used here is a high resolution three-dimensional model. It includes a detailed chemical package and is driven by UKMO (United Kingdom Meteorological Office analyses. We illustrate the method using assimilation of Upper Atmosphere Research Satellite/Microwave Limb Sounder (UARS/MLS ozone observations for three weeks during the 1996 antarctic spring. The comparison of results from the simulations with TOMS (Total Ozone Mapping Spectrometer measurements shows improved total ozone fields due to assimilation of MLS observations. Moreover, the assimilation gives indications on a possible model weakness in reproducing polar ozone values during springtime.

  19. Assimilation of stratospheric ozone in the chemical transport model STRATAQ

    Directory of Open Access Journals (Sweden)

    B. Grassi

    2004-09-01

    Full Text Available We describe a sequential assimilation approach useful for assimilating tracer measurements into a three-dimensional chemical transport model (CTM of the stratosphere. The numerical code, developed largely according to Kha00, uses parameterizations and simplifications allowing assimilation of sparse observations and the simultaneous evaluation of analysis errors, with reasonable computational requirements. Assimilation parameters are set by using χ2 and OmF (Observation minus Forecast statistics. The CTM used here is a high resolution three-dimensional model. It includes a detailed chemical package and is driven by UKMO (United Kingdom Meteorological Office analyses. We illustrate the method using assimilation of Upper Atmosphere Research Satellite/Microwave Limb Sounder (UARS/MLS ozone observations for three weeks during the 1996 antarctic spring. The comparison of results from the simulations with TOMS (Total Ozone Mapping Spectrometer measurements shows improved total ozone fields due to assimilation of MLS observations. Moreover, the assimilation gives indications on a possible model weakness in reproducing polar ozone values during springtime.

  20. Chemical Thermodynamics of Aqueous Atmospheric Aerosols: Modeling and Microfluidic Measurements

    Science.gov (United States)

    Nandy, L.; Dutcher, C. S.

    2017-12-01

    Accurate predictions of gas-liquid-solid equilibrium phase partitioning of atmospheric aerosols by thermodynamic modeling and measurements is critical for determining particle composition and internal structure at conditions relevant to the atmosphere. Organic acids that originate from biomass burning, and direct biogenic emission make up a significant fraction of the organic mass in atmospheric aerosol particles. In addition, inorganic compounds like ammonium sulfate and sea salt also exist in atmospheric aerosols, that results in a mixture of single, double or triple charged ions, and non-dissociated and partially dissociated organic acids. Statistical mechanics based on a multilayer adsorption isotherm model can be applied to these complex aqueous environments for predictions of thermodynamic properties. In this work, thermodynamic analytic predictive models are developed for multicomponent aqueous solutions (consisting of partially dissociating organic and inorganic acids, fully dissociating symmetric and asymmetric electrolytes, and neutral organic compounds) over the entire relative humidity range, that represent a significant advancement towards a fully predictive model. The model is also developed at varied temperatures for electrolytes and organic compounds the data for which are available at different temperatures. In addition to the modeling approach, water loss of multicomponent aerosol particles is measured by microfluidic experiments to parameterize and validate the model. In the experimental microfluidic measurements, atmospheric aerosol droplet chemical mimics (organic acids and secondary organic aerosol (SOA) samples) are generated in microfluidic channels and stored and imaged in passive traps until dehydration to study the influence of relative humidity and water loss on phase behavior.

  1. Chemical kinetics and combustion modelling with CFX 4

    Energy Technology Data Exchange (ETDEWEB)

    Stopford, P [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)

    1998-12-31

    The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.

  2. The modelling of direct chemical kinetic effects in turbulent flames

    Energy Technology Data Exchange (ETDEWEB)

    Lindstet, R.P. [Imperial College of Science, Technology and Medicine, London (United Kingdom). Dept. of Mechanical Engineering

    2000-06-01

    Combustion chemistry-related effects have traditionally been of secondary importance in the design of gas turbine combustors. However, the need to deal with issues such as flame stability, relight and pollutant emissions has served to bring chemical kinetics and the coupling of finite rate chemistry with turbulent flow fields to the centre of combustor design. Indeed, improved cycle efficiency and more stringent environmental legislation, as defined by the ICAO, are current key motivators in combustor design. Furthermore, lean premixed prevaporized (LPP) combustion systems, increasingly used for power generation, often operate close to the lean blow-off limit and are prone to extinction/reignition type phenomena. Thus, current key design issues require that direct chemical kinetic effects be accounted for accurately in any simulation procedure. The transported probability density function (PDF) approach uniquely offers the potential of facilitating the accurate modelling of such effects. The present paper thus assesses the ability of this technique to model kinetically controlled phenomena, such as carbon monoxide emissions and flame blow-off, through the application of a transported PDF method closed at the joint scalar level. The closure for the velocity field is at the second moment level, and a key feature of the present work is the use of comprehensive chemical kinetic mechanisms. The latter are derived from recent work by Lindstedt and co-workers that has resulted in a compact 141 reactions and 28 species mechanism for LNG combustion. The systematically reduced form used here features 14 independent C/H/O scalars, with the remaining species incorporated via steady state approximations. Computations have been performed for hydrogen/carbon dioxide and methane flames. The former (high Reynolds number) flames permit an assessment of the modelling of flame blow-off, and the methane flame has been selected to obtain an indication of the influence of differential

  3. Chemical kinetics and combustion modelling with CFX 4

    Energy Technology Data Exchange (ETDEWEB)

    Stopford, P. [AEA Technology, Computational Fluid Dynamics Services Harwell, Oxfordshire (United Kingdom)

    1997-12-31

    The presentation describes some recent developments in combustion and kinetics models used in the CFX software of AEA Technology. Three topics are highlighted: the development of coupled solvers in a traditional `SIMPLE`-based CFD code, the use of detailed chemical kinetics mechanism via `look-up` tables and the application of CFD to large-scale multi-burner combustion plant. The aim is identify those physical approximations and numerical methods that are likely to be most useful in the future and those areas where further developments are required. (author) 6 refs.

  4. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  5. ALTERNATIVE BINDERS TO BENTONITE FOR IRON ORE PELLETIZING : PART II : EFFECTS ON METALLURGICAL AND CHEMICAL PROPERTIES

    Directory of Open Access Journals (Sweden)

    Osman Sivrikaya

    2014-07-01

    Full Text Available This study was started to find alternative binders to bentonite and to recover the low preheated and fired pellet mechanical strengths of organic binders-bonded pellets. Bentonite is considered as a chemical impurity for pellet chemistry due to acid constituents (SiO2 and Al2O3. Especially addition of silica-alumina bearing binders is detrimental for iron ore concentrate with high acidic content. Organic binders are the most studied binders since they are free in silica. Although they yield pellets with good wet strength; they have found limited application in industry since they fail to give sufficient physical and mechanical strength to preheated and fired pellets. It is investigated that how insufficient preheated and fired pellet strengths can be improved when organic binders are used as binder. The addition of a slag bonding/strength increasing constituent (free in acidic contents into pellet feed to provide pellet strength with the use of organic binders was proposed. Addition of boron compounds such as colemanite, tincal, borax pentahydrate, boric acid together with organic binders such as CMC, starch, dextrin and some organic based binders, into magnetite and hematite pellet mixture was tested. After determining the addition of boron compounds is beneficial to recover the low pellet physical and mechanical qualities in the first part of this study, in this second part, metallurgical and chemical properties (reducibility - swelling index – microstructure – mineralogy - chemical content of pellets produced with combined binders (an organic binder plus a boron compound were presented. The metallurgical and chemical tests results showed that good quality product pellets can be produced with combined binders when compared with the bentonite-bonded pellets. Hence, the suggested combined binders can be used as binder in place of bentonite in iron ore pelletizing without compromising the pellet chemistry.

  6. Chemical equilibrium relations used in the fireball model of relativistic heavy ion reactions

    International Nuclear Information System (INIS)

    Gupta, S.D.

    1978-01-01

    The fireball model of relativistic heavy-ion collision uses chemical equilibrium relations to predict cross sections for particle and composite productions. These relations are examined in a canonical ensemble model where chemical equilibrium is not explicitly invoked

  7. Modeling drug- and chemical- induced hepatotoxicity with systems biology approaches

    Directory of Open Access Journals (Sweden)

    Sudin eBhattacharya

    2012-12-01

    Full Text Available We provide an overview of computational systems biology approaches as applied to the study of chemical- and drug-induced toxicity. The concept of ‘toxicity pathways’ is described in the context of the 2007 US National Academies of Science report, Toxicity testing in the 21st Century: A Vision and A Strategy. Pathway mapping and modeling based on network biology concepts are a key component of the vision laid out in this report for a more biologically-based analysis of dose-response behavior and the safety of chemicals and drugs. We focus on toxicity of the liver (hepatotoxicity – a complex phenotypic response with contributions from a number of different cell types and biological processes. We describe three case studies of complementary multi-scale computational modeling approaches to understand perturbation of toxicity pathways in the human liver as a result of exposure to environmental contaminants and specific drugs. One approach involves development of a spatial, multicellular virtual tissue model of the liver lobule that combines molecular circuits in individual hepatocytes with cell-cell interactions and blood-mediated transport of toxicants through hepatic sinusoids, to enable quantitative, mechanistic prediction of hepatic dose-response for activation of the AhR toxicity pathway. Simultaneously, methods are being developing to extract quantitative maps of intracellular signaling and transcriptional regulatory networks perturbed by environmental contaminants, using a combination of gene expression and genome-wide protein-DNA interaction data. A predictive physiological model (DILIsymTM to understand drug-induced liver injury (DILI, the most common adverse event leading to termination of clinical development programs and regulatory actions on drugs, is also described. The model initially focuses on reactive metabolite-induced DILI in response to administration of acetaminophen, and spans multiple biological scales.

  8. Computer augumented modelling studies of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II complexes of L-glutamic acid in 1,2-propanediol–water mixtures

    Directory of Open Access Journals (Sweden)

    MAHESWARA RAO VEGI

    2008-12-01

    Full Text Available Chemical speciation of Pb(II, Cd(II, Hg(II, Co(II, Ni(II, Cu(II and Zn(II complexes of L-glutamic acid was studied at 303 K in 0–60 vol. % 1,2-propanediol–water mixtures, whereby the ionic strength was maintained at 0.16 mol dm-3. The active forms of the ligand are LH3+, LH2 and LH–. The predominant detected species were ML, ML2, MLH, ML2H and ML2H2. The trend of the variation in the stability constants with changing dielectric constant of the medium is explained based on the cation stabilizing nature of the co-solvents, specific solvent–water interactions, charge dispersion and specific interactions of the co-solvent with the solute. The effect of systematic errors in the concentrations of the substances on the stability constants is in the order alkali > > acid > ligand > metal. The bioavailability and transportation of metals are explained based on distribution diagrams and stability constants.

  9. Mass transport measurements and modeling for chemical vapor infiltration

    Energy Technology Data Exchange (ETDEWEB)

    Starr, T.L.; Chiang, D.Y.; Fiadzo, O.G.; Hablutzel, N. [Georgia Inst. of Tech., Atlanta, GA (United States). School of Materials Science and Engineering

    1997-12-01

    This project involves experimental and modeling investigation of densification behavior and mass transport in fiber preforms and partially densified composites, and application of these results to chemical vapor infiltration (CVI) process modeling. This supports work on-going at ORNL in process development for fabrication of ceramic matrix composite (CMC) tubes. Tube-shaped composite preforms are fabricated at ORNL with Nextel{trademark} 312 fiber (3M Corporation, St. Paul, MN) by placing and compressing several layers of braided sleeve on a tubular mandrel. In terms of fiber architecture these preforms are significantly different than those made previously with Nicalon{trademark} fiber (Nippon Carbon Corp., Tokyo, Japan) square weave cloth. The authors have made microstructure and permeability measurements on several of these preforms and a few partially densified composites so as to better understand their densification behavior during CVI.

  10. Physical-chemical model of nanodiamond formation at explosion

    International Nuclear Information System (INIS)

    Chernyshev, A.P.; Lukyanchikov, L.A.; Lyakhov, N.Z.; Pruuel, E.R.; Sheromov, M.A.; Ten, K.A.; Titov, V.M.; Tolochko, B.P.; Zhogin, I.L.; Zubkov, P.I.

    2007-01-01

    This article presents a principally new physical-chemical model of nanodiamond formation at explosion, which describes adequately all the existing experimental data on detonation synthesis of diamonds. According to this model, the detonation wave (DW) performs activation rapidly; then the reaction mixture composition keeps varying. In the diagram C-H-O, this process results in continual motion of the point imaging the reaction mixture composition. The ratio of the diamond phase amount to the condensed carbon (CC) quantity in the explosion products is defined by the width of the section this point passes over in the diamond formation zone. Motion of the point in the area below the line H-CO results in decrease of the CC amount. Diamonds are formed by the free-radical mechanism in the unloading wave, beyond the Chapman-Jouguet plane, in a media close to a liquid state

  11. Physical-chemical model of nanodiamond formation at explosion

    Energy Technology Data Exchange (ETDEWEB)

    Chernyshev, A.P. [Institute of Solid State Chemistry and Mechanochemistry SB RAS, ul. Kutateladze 18, Novosibirsk 630128 (Russian Federation); Novosibirsk State Technical University, Novosibirsk 630092 (Russian Federation); Lukyanchikov, L.A. [Lavrentiev Institute of Hydrodynamics, Novosibirsk 630090 (Russian Federation); Lyakhov, N.Z. [Institute of Solid State Chemistry and Mechanochemistry SB RAS, ul. Kutateladze 18, Novosibirsk 630128 (Russian Federation); Pruuel, E.R. [Lavrentiev Institute of Hydrodynamics, Novosibirsk 630090 (Russian Federation); Sheromov, M.A. [Budker Institute of Nuclear Physics, Novosibirsk 630090 (Russian Federation); Ten, K.A. [Lavrentiev Institute of Hydrodynamics, Novosibirsk 630090 (Russian Federation); Titov, V.M. [Lavrentiev Institute of Hydrodynamics, Novosibirsk 630090 (Russian Federation); Tolochko, B.P. [Institute of Solid State Chemistry and Mechanochemistry SB RAS, ul. Kutateladze 18, Novosibirsk 630128 (Russian Federation)]. E-mail: b.p.tolochko@inp.nsk.su; Zhogin, I.L. [Institute of Solid State Chemistry and Mechanochemistry SB RAS, ul. Kutateladze 18, Novosibirsk 630128 (Russian Federation); Zubkov, P.I. [Lavrentiev Institute of Hydrodynamics, Novosibirsk 630090 (Russian Federation)

    2007-05-21

    This article presents a principally new physical-chemical model of nanodiamond formation at explosion, which describes adequately all the existing experimental data on detonation synthesis of diamonds. According to this model, the detonation wave (DW) performs activation rapidly; then the reaction mixture composition keeps varying. In the diagram C-H-O, this process results in continual motion of the point imaging the reaction mixture composition. The ratio of the diamond phase amount to the condensed carbon (CC) quantity in the explosion products is defined by the width of the section this point passes over in the diamond formation zone. Motion of the point in the area below the line H-CO results in decrease of the CC amount. Diamonds are formed by the free-radical mechanism in the unloading wave, beyond the Chapman-Jouguet plane, in a media close to a liquid state.

  12. Chempy: A flexible chemical evolution model for abundance fitting. Do the Sun's abundances alone constrain chemical evolution models?

    Science.gov (United States)

    Rybizki, Jan; Just, Andreas; Rix, Hans-Walter

    2017-09-01

    Elemental abundances of stars are the result of the complex enrichment history of their galaxy. Interpretation of observed abundances requires flexible modeling tools to explore and quantify the information about Galactic chemical evolution (GCE) stored in such data. Here we present Chempy, a newly developed code for GCE modeling, representing a parametrized open one-zone model within a Bayesian framework. A Chempy model is specified by a set of five to ten parameters that describe the effective galaxy evolution along with the stellar and star-formation physics: for example, the star-formation history (SFH), the feedback efficiency, the stellar initial mass function (IMF), and the incidence of supernova of type Ia (SN Ia). Unlike established approaches, Chempy can sample the posterior probability distribution in the full model parameter space and test data-model matches for different nucleosynthetic yield sets. It is essentially a chemical evolution fitting tool. We straightforwardly extend Chempy to a multi-zone scheme. As an illustrative application, we show that interesting parameter constraints result from only the ages and elemental abundances of the Sun, Arcturus, and the present-day interstellar medium (ISM). For the first time, we use such information to infer the IMF parameter via GCE modeling, where we properly marginalize over nuisance parameters and account for different yield sets. We find that 11.6+ 2.1-1.6% of the IMF explodes as core-collapse supernova (CC-SN), compatible with Salpeter (1955, ApJ, 121, 161). We also constrain the incidence of SN Ia per 103M⊙ to 0.5-1.4. At the same time, this Chempy application shows persistent discrepancies between predicted and observed abundances for some elements, irrespective of the chosen yield set. These cannot be remedied by any variations of Chempy's parameters and could be an indication of missing nucleosynthetic channels. Chempy could be a powerful tool to confront predictions from stellar

  13. Copper (II)

    African Journals Online (AJOL)

    CLEMENT O BEWAJI

    Valine (2 - amino - 3 – methylbutanoic acid), is a chemical compound containing .... Stability constant (Kf). Gibb's free energy. ) (. 1. −. ∆. Mol. JG. [CuL2(H2O)2] ... synthesis and characterization of Co(ii), Ni(ii), Cu (II), and Zn(ii) complexes with ...

  14. Physical and chemical properties of Red MSX Sources in the southern sky: H II regions

    Science.gov (United States)

    Yu, Naiping; Wang, Jun-Jie; Li, Nan

    2015-01-01

    We have studied the physical and chemical properties of 18 southern Red Midcourse Space Experiment Sources (RMSs), using archival data taken from the Atacama Pathfinder Experiment (APEX) Telescope Large Area Survey of the Galaxy, the Australia Telescope Compact Array, and the Millimeter Astronomy Legacy Team Survey at 90 GHz. Most of our sources have simple cometary/unresolved radio emissions at 4.8 and/or 8.6GHz. The large number of Lyman continuum fluxes (NL) indicates they are probably massive O- or early B-type star formation regions. Archival IRAS infrared data are used to estimate the dust temperature, which is about 30 K of our sources. Then, the H2 column densities and the volume-averaged H2 number densities are estimated using the 870 μm dust emissions. Large-scale infall and ionized accretions may be occurring in G345.4881+00.3148. We also attempt to characterize the chemical properties of these RMSs through molecular line (N2H+ (1-0) and HCO+ (1-0)) observations. Most of the detected N2H+ and HCO+ emissions match well with the dust emission, implying a close link to their chemical evolution in the RMSs. We found that the abundance of N2H+ is one order of magnitude lower than that in other surveys of infrared dark clouds, and a positive correlation between the abundances of N2H+ and HCO+. The fractional abundance of N2H+ with respect to H2 seems to decrease as a function of NL. These observed trends could be interpreted as an indication of enhanced destruction of N2H+, either by CO or through dissociative recombination with electrons produced by central UV photons.

  15. An endothermic chemical process facility coupled to a high temperature reactor. Part II: Transient simulation of accident scenarios within the chemical plant

    International Nuclear Information System (INIS)

    Brown, Nicholas R.; Revankar, Shripad T.

    2012-01-01

    Highlights: ► Seven quantitative transient case studies were analyzed in a coupled PBMR and thermochemical sulfur cycle based hydrogen plant. ► Positive power excursion in the nuclear reactor were found for helium-inlet overcoolings. ► In all cases studied the maximum fuel temperatures in the nuclear reactor were 200 K below the design basis limit. - Abstract: Hydrogen generation using a high temperature nuclear reactor as a thermal driving vector is a promising future option for energy carrier production. In this scheme, the heat from the nuclear reactor drives an endothermic water-splitting plant, via coupling, through an intermediate heat exchanger. Transient study of the operational or accident events within the coupled plant is largely absent from the literature. In this paper, seven quantitative transient case studies are analyzed. The case studies consist of: (1) feed flow failure from one section of the chemical plant to another with an accompanying parametric study of the temperature in an individual reaction chamber, (2) product flow failure (recycle) within the chemical plant, (3) rupture or explosion within the chemical plant, (4) nuclear reactor helium inlet overcooling due to a process holding tank failure, (5) helium inlet overcooling as an anticipated transient without emergency nuclear reactor shutdown, (6) total failure of the chemical plant, (7) control rod insertion in the nuclear reactor. Various parametric studies based on the magnitude of the events were also performed. The only chemical plant initiated events that caused a positive power excursion in the nuclear reactor were helium-inlet overcoolings due to process holding tank failures or reaction chamber ruptures. Even for a severe sustained overcooling, the calculated maximum fuel temperatures in the nuclear reactor were 200 K below the design basis limit. The qualitative basis for the case studies and the analysis models are summarized in part I of this paper.

  16. Overview of chemical modeling of nuclear waste glass dissolution

    International Nuclear Information System (INIS)

    Bourcier, W.L.

    1991-02-01

    Glass dissolution takes place through metal leaching and hydration of the glass surface accompanied by development of alternation layers of varying crystallinity. The reaction which controls the long-term glass dissolution rate appears to be surface layer dissolution. This reaction is reversible because the buildup of dissolved species in solution slows the dissolution rate due to a decreased dissolution affinity. Glass dissolution rates are therefore highly dependent on silica concentrations in solution because silica is the major component of the alteration layer. Chemical modeling of glass dissolution using reaction path computer codes has successfully been applied to short term experimental tests and used to predict long-term repository performance. Current problems and limitations of the models include a poorly defined long-term glass dissolution mechanism, the use of model parameters determined from the same experiments that the model is used to predict, and the lack of sufficient validation of key assumptions in the modeling approach. Work is in progress that addresses these issues. 41 refs., 7 figs., 2 tabs

  17. Preparation and use of chemically modified MCM-41 and silica gel as selective adsorbents for Hg(II) ions

    International Nuclear Information System (INIS)

    Puanngam, Mahitti; Unob, Fuangfa

    2008-01-01

    Adsorbents for Hg(II) ion extraction were prepared using amorphous silica gel and ordered MCM-41. Grafting with 2-(3-(2-aminoethylthio)propylthio)ethanamine was used to functionalize the silica. The functionalized adsorbents were characterized by nitrogen adsorption, X-ray diffraction, 13 C MAS NMR spectroscopy and thermogravimetric analysis. The adsorption properties of the modified silica gel and MCM-41 were compared using batch method. The effect of pH, stirring time, ionic strength and foreign ions were studied. The extraction of Hg(II) ions occurred rapidly with the modified MCM-41 and the optimal pH range for the extraction by the modified materials was pH 4-7. Foreign ions, especially Cl - had some effect on the extraction efficiency of the modified silica gel and the modified MCM-41. The adsorption behavior of both adsorbents could be described by a Langmuir model at 298 K, and the maximum adsorption capacity of the modified silica gel and MCM-41 at pH 3 was 0.79 and 0.70 mmol g -1 , respectively. The modified MCM-41 showed a larger Langmuir constant than that of the modified silica gel, indicating a better ability for Hg(II) ion adsorption. The results indicate that the structure of the materials affects the adsorption behavior. These materials show a potential for the application as effective and selective adsorbents for Hg(II) removal from water

  18. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Directory of Open Access Journals (Sweden)

    Thomas M. Vlasic

    2016-08-01

    Full Text Available This work uses density functional theory (DFT to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane, at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  19. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Energy Technology Data Exchange (ETDEWEB)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D., E-mail: alejandro.rey@mcgill.ca [Department of Chemical Engineering, McGill University, Montreal H3A 0C5 (Canada)

    2016-08-15

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  20. Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state

    Science.gov (United States)

    Vlasic, Thomas M.; Servio, Phillip; Rey, Alejandro D.

    2016-08-01

    This work uses density functional theory (DFT) to investigate the poorly characterized structure II gas hydrates, for various guests (empty, propane, butane, ethane-methane, propane-methane), at the atomistic scale to determine key structure and mechanical properties such as equilibrium lattice volume and bulk modulus. Several equations of state (EOS) for solids (Murnaghan, Birch-Murnaghan, Vinet, Liu) were fitted to energy-volume curves resulting from structure optimization simulations. These EOS, which can be used to characterize the compressional behaviour of gas hydrates, were evaluated in terms of their robustness. The three-parameter Vinet EOS was found to perform just as well if not better than the four-parameter Liu EOS, over the pressure range in this study. As expected, the Murnaghan EOS proved to be the least robust. Furthermore, the equilibrium lattice volumes were found to increase with guest size, with double-guest hydrates showing a larger increase than single-guest hydrates, which has significant implications for the widely used van der Waals and Platteeuw thermodynamic model for gas hydrates. Also, hydrogen bonds prove to be the most likely factor contributing to the resistance of gas hydrates to compression; bulk modulus was found to increase linearly with hydrogen bond density, resulting in a relationship that could be used predictively to determine the bulk modulus of various structure II gas hydrates. Taken together, these results fill a long existing gap in the material chemical physics of these important clathrates.

  1. Chemical effects of low-energy electron impact on hydrocarbons in the gas phase. II. Propene

    International Nuclear Information System (INIS)

    Derai, R.; Danon, J.

    1977-01-01

    The chemical effects of low-energy (3.5 to 15.0 eV) electron impact on propene were investigated. The setup used for the irradiations has previously been described. Appearance curves for stable products were determined, from which correlations between products and precursors were deduced. In the excitation range, the main precursors are the triplet state at 4.4 eV and various singlet states around 7.0 and 9.0 eV. Above the ionization potential, contribution from superexcited molecules and ions was noted. Superexcited molecules are formed with a much higher cross section than excited molecules. A reaction scheme was proposed to account for the chemical effects associated with excited states and the yields of excited molecules in dissociating states were derived from experimental data. Results concerning the fragmentation of propene excited in singlet states conform to photolysis data. The following new results were obtained: the decomposition of propene excited in the triplet state at 4.4 eV involves mainly C--C bond rupture; the decomposition processes of superexcited and excited molecules are similar. A higher degree of fragmentation is observed in the case of superexcited molecules

  2. Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

    Science.gov (United States)

    Reenu; Vikas

    2015-09-01

    Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

  3. Air pollutant concentrations near three Texas roadways, part II: Chemical characterization and transformation of pollutants

    Science.gov (United States)

    Clements, Andrea L.; Jia, Yuling; Denbleyker, Allison; McDonald-Buller, Elena; Fraser, Matthew P.; Allen, David T.; Collins, Donald R.; Michel, Edward; Pudota, Jayanth; Sullivan, David; Zhu, Yifang

    Spatial gradients of vehicular emitted air pollutants were measured in the vicinity of three roadways in the Austin, Texas area: (1) State Highway 71 (SH-71), a heavily traveled arterial highway dominated by passenger vehicles; (2) Interstate 35 (I-35), a limited access highway north of Austin in Georgetown; and (3) Farm to Market Road 973 (FM-973), a heavily traveled surface roadway with significant truck traffic. A mobile monitoring platform was used to characterize the gradients of CO and NO x concentrations with increased distance from each roadway, while concentrations of carbonyls in the gas-phase and fine particulate matter mass and composition were measured at stationary sites upwind and at one (I-35 and FM-973) or two (SH-71) downwind sites. Regardless of roadway type or wind direction, concentrations of carbon monoxide (CO), nitric oxide (NO), and oxides of nitrogen (NO x) returned to background levels within a few hundred meters of the roadway. Under perpendicular wind conditions, CO, NO and NO x concentrations decreased exponentially with increasing distance perpendicular to the roadways. The decay rate for NO was more than a factor of two greater than for CO, and it comprised a larger fraction of NO x closer to the roadways than further downwind suggesting the potential significance of near roadway chemical processing as well as atmospheric dilution. Concentrations of most carbonyl species decreased with distance downwind of SH-71. However, concentrations of acetaldehyde and acrolein increased farther downwind of SH-71, suggesting chemical generation from the oxidation of primary vehicular emissions. The behavior of particle-bound organic species was complex and further investigation of the size-segregated chemical composition of particulate matter (PM) at increasing downwind distances from roadways is warranted. Fine particulate matter (PM 2.5) mass concentrations, polycyclic aromatic hydrocarbons (PAHs), hopanes, and elemental carbon (EC

  4. Photo-chemical transport modelling of tropospheric ozone: A review

    Science.gov (United States)

    Sharma, Sumit; Sharma, Prateek; Khare, Mukesh

    2017-06-01

    Ground level ozone (GLO), a secondary pollutant having adverse impact on human health, ecology, and agricultural productivity, apart from being a major contributor to global warming, has been a subject matter of several studies. In order to identify appropriate strategies to control GLO levels, accurate assessment and prediction is essential, for which elaborate simulation and modelling is required. Several studies have been undertaken in the past to simulate GLO levels at different scales and for various applications. It is important to evaluate these studies, widely spread over in literature. This paper aims to critically review various studies that have been undertaken, especially in the past 15 years (2000-15) to model GLO. The review has been done of the studies that range over different spatial scales - urban to regional and continental to global. It also includes a review of performance evaluation and sensitivity analysis of photo-chemical transport models in order to assess the extent of application of these models and their predictive capability. The review indicates following major findings: (a) models tend to over-estimate the night-time GLO concentrations due to limited titration of GLO with NO within the model; (b) dominance of contribution from far-off regional sources to average ozone concentration in the urban region and higher contribution of local sources during days of high ozone episodes; requiring strategies for controlling precursor emissions at both regional and local scales; (c) greater influence of NOx over VOC in export of ozone from urban regions due to shifting of urban plumes from VOC-sensitive regime to NOx-sensitive as they move out from city centres to neighbouring rural regions; (d) models with finer resolution inputs perform better to a certain extent, however, further improvement in resolutions (beyond 10 km) did not show improvement always; (e) future projections show an increase in GLO concentrations mainly due to rise in

  5. [Chemical Constituents from Ethyl Acetate Extract of Psidium guajava Leaves (II)].

    Science.gov (United States)

    Ouyang, Wen; Zhu, Xiao-ai; He, Cui-xia; Chen, Xue-xiang; Ye, Shu-min; Peng, Shan; Cao, Yong

    2015-08-01

    To study the chemical constituents from ethyl acetate extract of Psidium guajava leaves. The constituents were separated and purified by silica gel and Sephadex LH-20 column chromatography and their structures were identified on the basis of physicochemical properties and spectral data. Eleven compounds were isolated and identified as 6,10,14-trimethyl-2-pentadecanone (1), phytyl-acetate (2), cubenol (3), eucalyptin (4), n-docosanoic acid-p-hydroxy-phenethylol ester (5),8-methyl-5,7- dihydroxy-flavonone (6), 6-methyl-5,7-dihydroxy-flavonone (7), betulinic acid (8), carnosol (9), quercetin (10), and 2,4,6-tirhydroxy- 3,5-dimethyl-diphenylketone-4-O-(6'"-O-galloyl)-β-D-glucoside (11). Compounds 1-9 are isolated from this plant for the first time.

  6. The Effects of Corrosive Chemicals on Corrosion Rate of Steel Reinforcement Bars: II. Swamp Sludges

    Directory of Open Access Journals (Sweden)

    Henki Ashadi

    2010-10-01

    Full Text Available A polluted environment will influence the building age. The objective of this research was to find out the influence of corrosive chemicals within the sludge swamp area with the corrosion rate of steel concrete. Corrosion in steel concrete usually occur in acid area which contain of SO42-, Cl- and NO3-. The research treatment used by emerging ST 37 andST 60 within 60 days in 'polluted' sludge swamp area. Three variation of 'polluted' swamp sludge were made by increasing the concentration a corrosive unsure up to 1X, 5X and 10X. The corrosion rate measured by using an Immersion Method. The result of Immersion test showed that sulphate had a greatest influence to corrosion rate of ST 37 and ST 60 and followed by chloride and nitrate. Corrosion rate value for ST 37 was 17.58 mpy and for ST 60 was 12.47 mpy.

  7. User's Guide To CHEAP0 II-Economic Analysis of Stand Prognosis Model Outputs

    Science.gov (United States)

    Joseph E. Horn; E. Lee Medema; Ervin G. Schuster

    1986-01-01

    CHEAP0 II provides supplemental economic analysis capability for users of version 5.1 of the Stand Prognosis Model, including recent regeneration and insect outbreak extensions. Although patterned after the old CHEAP0 model, CHEAP0 II has more features and analytic capabilities, especially for analysis of existing and uneven-aged stands....

  8. Seveso II directive in prevention and mitigation of consequences of chemical terrorism, safety management systems in hazardous installations

    International Nuclear Information System (INIS)

    Klicek, M.

    2009-01-01

    Mayor accidents caused by hazardous substances are great threat to public. The consequences are often very severe with great number of injured people or even deaths and a great material damage. Statistic data shows that the main cause of accidents in hazardous installations is 'human factor', including the possibility of terrorist attack, or classic military operations. In order to ensure effective chemical safety, the actions should be taken by industry, public authorities, communities and other stake holders to prevent industrial accidents. Safety should be an integral part of the business activities of an enterprise, and all hazardous installations should strive to reach the ultimate goal of zero incidents. Safety management systems (SMS) should include appropriate technology and processes, as well as establishing an effective organisational structure. To mitigate consequences of accidents, emergency planning, land-use planning and risk communication is necessary. Adequate response in the event of accident should limit adverse consequences to health, environment and property. Follow-up actions are needed to learn from the accidents and other unexpected events, in order to reduce future incidents. In this paper the author will discus the implementing of SEVESO II directive in obtaining two main goals: major accident prevention and mitigation of consequences for men and environment in case of possible terrorist actions or military activities. Some Croatian experiences in implementing of UNEP APELL Programme, and its connection with SEVESO II directive will be shown.(author)

  9. Metal-poor dwarf galaxies in the SIGRID galaxy sample. I. H II region observations and chemical abundances

    International Nuclear Information System (INIS)

    Nicholls, David C.; Dopita, Michael A.; Sutherland, Ralph S.; Jerjen, Helmut; Kewley, Lisa J.; Basurah, Hassan

    2014-01-01

    In this paper we present the results of observations of 17 H II regions in thirteen galaxies from the SIGRID sample of isolated gas-rich irregular dwarf galaxies. The spectra of all but one of the galaxies exhibit the auroral [O III] 4363 Å line, from which we calculate the electron temperature, T e , and gas-phase oxygen abundance. Five of the objects are blue compact dwarf galaxies, of which four have not previously been analyzed spectroscopically. We include one unusual galaxy which exhibits no evidence of the [N II] λλ 6548,6584 Å lines, suggesting a particularly low metallicity (< Z ☉ /30). We compare the electron temperature based abundances with those derived using eight of the new strong-line diagnostics presented by Dopita et al. Using a method derived from first principles for calculating total oxygen abundance, we show that the discrepancy between the T e -based and strong-line gas-phase abundances have now been reduced to within ∼0.07 dex. The chemical abundances are consistent with what is expected from the luminosity-metallicity relation. We derive estimates of the electron densities and find them to be between ∼5 and ∼100 cm –3 . We find no evidence for a nitrogen plateau for objects in this sample with metallicities 0.5 > Z ☉ > 0.15.

  10. Metal-poor dwarf galaxies in the SIGRID galaxy sample. I. H II region observations and chemical abundances

    Energy Technology Data Exchange (ETDEWEB)

    Nicholls, David C.; Dopita, Michael A.; Sutherland, Ralph S.; Jerjen, Helmut; Kewley, Lisa J. [Research School of Astronomy and Astrophysics, Australian National University, Cotter Road, Weston ACT 2611 (Australia); Basurah, Hassan, E-mail: David.Nicholls@anu.edu.au [Astronomy Department, King Abdulaziz University, P.O. Box 80203 Jeddah (Saudi Arabia)

    2014-05-10

    In this paper we present the results of observations of 17 H II regions in thirteen galaxies from the SIGRID sample of isolated gas-rich irregular dwarf galaxies. The spectra of all but one of the galaxies exhibit the auroral [O III] 4363 Å line, from which we calculate the electron temperature, T{sub e} , and gas-phase oxygen abundance. Five of the objects are blue compact dwarf galaxies, of which four have not previously been analyzed spectroscopically. We include one unusual galaxy which exhibits no evidence of the [N II] λλ 6548,6584 Å lines, suggesting a particularly low metallicity (< Z {sub ☉}/30). We compare the electron temperature based abundances with those derived using eight of the new strong-line diagnostics presented by Dopita et al. Using a method derived from first principles for calculating total oxygen abundance, we show that the discrepancy between the T{sub e} -based and strong-line gas-phase abundances have now been reduced to within ∼0.07 dex. The chemical abundances are consistent with what is expected from the luminosity-metallicity relation. We derive estimates of the electron densities and find them to be between ∼5 and ∼100 cm{sup –3}. We find no evidence for a nitrogen plateau for objects in this sample with metallicities 0.5 > Z {sub ☉} > 0.15.

  11. Adsorption of aqueous Cd(II) and Pb(II) on activated carbon nanopores prepared by chemical activation of doum palm shell.

    Science.gov (United States)

    Gaya, Umar Ibrahim; Otene, Emmanuel; Abdullah, Abdul Halim

    2015-01-01

    Non-uniformly sized activated carbons were derived from doum palm shell, a new precursor, by carbonization in air and activation using KOH, NaOH and ZnCl2. The activated carbon fibres were characterised by X-ray diffraction, N2 adsorption-desorption, scanning electron microscopy, particle size analysis and evaluated for Cd(II) and Pb(II) removal. The 40-50 nm size, less graphitic, mesoporous NaOH activated carbon yielded high adsorption efficiency, pointing largely to the influence surface area. The performance of the KOH based activated carbon was arguably explained for the first time in terms of crystallinity. The efficiencies of the mesoporous ZnCl2-formulated activated carbon diminished due to the presence of larger particles. Batch adsorption of divalent metals revealed dependence on adsorbent dose, agitation time, pH and adsorbate concentrations with high adsorption efficiencies at optimum operating parameters. The equilibrium profiles fitted Langmuir and Freundlich isotherms, and kinetics favoured pseudo-second order model. The study demonstrated the practicability of the removal of alarming levels of cadmium and lead ions from industrial effluents.

  12. Investigation of a Monte Carlo model for chemical reactions

    International Nuclear Information System (INIS)

    Hamm, R.N.; Turner, J.E.; Stabin, M.G.

    1998-01-01

    Monte Carlo computer simulations are in use at a number of laboratories for calculating time-dependent yields, which can be compared with experiments in the radiolysis of water. We report here on calculations to investigate the validity and consistency of the procedures used for simulating chemical reactions in our code, RADLYS. Model calculations were performed of the rate constants themselves. The rates thus determined showed an expected rapid decline over the first few hundred ps and a very gradual decline thereafter out to the termination of the calculations at 4.5 ns. Results are reported for different initial concentrations and numbers of reactive species. Generally, the calculated rate constants are smallest when the initial concentrations of the reactants are largest. It is found that inhomogeneities that quickly develop in the initial random spatial distribution of reactants persist in time as a result of subsequent chemical reactions, and thus conditions may poorly approximate those assumed from diffusion theory. We also investigated the reaction of a single species of one type placed among a large number of randomly distributed species of another type with which it could react. The distribution of survival times of the single species was calculated by using three different combinations of the diffusion constants for the two species, as is sometimes discussed in diffusion theory. The three methods gave virtually identical results. (orig.)

  13. The chemical energy unit partial oxidation reactor operation simulation modeling

    Science.gov (United States)

    Mrakin, A. N.; Selivanov, A. A.; Batrakov, P. A.; Sotnikov, D. G.

    2018-01-01

    The chemical energy unit scheme for synthesis gas, electric and heat energy production which is possible to be used both for the chemical industry on-site facilities and under field conditions is represented in the paper. The partial oxidation reactor gasification process mathematical model is described and reaction products composition and temperature determining algorithm flow diagram is shown. The developed software product verification showed good convergence of the experimental values and calculations according to the other programmes: the temperature determining relative discrepancy amounted from 4 to 5 %, while the absolute composition discrepancy ranged from 1 to 3%. The synthesis gas composition was found out practically not to depend on the supplied into the partial oxidation reactor (POR) water vapour enthalpy and compressor air pressure increase ratio. Moreover, air consumption coefficient α increase from 0.7 to 0.9 was found out to decrease synthesis gas target components (carbon and hydrogen oxides) specific yield by nearly 2 times and synthesis gas target components required ratio was revealed to be seen in the water vapour specific consumption area (from 5 to 6 kg/kg of fuel).

  14. Chemical theory and modelling through density across length scales

    International Nuclear Information System (INIS)

    Ghosh, Swapan K.

    2016-01-01

    One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics, chemical engineering and materials science is the concept of single-particle density. Density functional theory has been a versatile tool for the description of many-particle systems across length scales. Thus, in the microscopic length scale, an electron density based description has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids. Density concept has been used in the form of single particle number density in the intermediate mesoscopic length scale to obtain an appropriate picture of the equilibrium and dynamical processes, dealing with a wide class of problems involving interfacial science and soft condensed matter. In the macroscopic length scale, however, matter is usually treated as a continuous medium and a description using local mass density, energy density and other related property density functions has been found to be quite appropriate. The basic ideas underlying the versatile uses of the concept of density in the theory and modelling of materials and phenomena, as visualized across length scales, along with selected illustrative applications to some recent areas of research on hydrogen energy, soft matter, nucleation phenomena, isotope separation, and separation of mixture in condensed phase, will form the subject matter of the talk. (author)

  15. Differential geometry based solvation model II: Lagrangian formulation.

    Science.gov (United States)

    Chen, Zhan; Baker, Nathan A; Wei, G W

    2011-12-01

    Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of

  16. Two Chemically Stable Cd(II Polymers as Fluorescent Sensor and Photocatalyst for Aromatic Dyes

    Directory of Open Access Journals (Sweden)

    Jun Wang

    2018-03-01

    Full Text Available Two new 2D Cd(II-based coordination polymers (CPs, viz. [Cd2(H2L2(2,2’-bipy2] (1 and [Cd(L0.5(phen·0.5H2O] (2, have been constructed using ethylene glycol ether bridging tetracarboxylate ligand 5,5′(4,4′-phenylenebis(methyleneoxy diisophthalic acid (H4L. Both CPs behaved as profound fluorescent sensor for Fe3+ ion and nitro-aromatics (NACs, specifically 2,4,6-trinitrophenol (TNP. The stability at elevated temperature and photocatalytic behaviors of both 1 and 2 for photo-decomposition of aromatic dyes have also been explored. An attempt has been made to explore the plausible mechanism related with the decrease in fluorescence intensity of 1 and 2 in presence of NACs using theoretical calculations. Additionally, the probable mechanism of photo catalysis by 1 and 2 to photo-degrade aromatic dyes has been explained using density of states (DOS calculations.

  17. Multiscale modeling, simulations, and experiments of coating growth on nanofibers. Part II. Deposition

    International Nuclear Information System (INIS)

    Buldum, A.; Clemons, C.B.; Dill, L.H.; Kreider, K.L.; Young, G.W.; Zheng, X.; Evans, E.A.; Zhang, G.; Hariharan, S.I.

    2005-01-01

    This work is Part II of an integrated experimental/modeling investigation of a procedure to coat nanofibers and core-clad nanostructures with thin-film materials using plasma-enhanced physical vapor deposition. In the experimental effort, electrospun polymer nanofibers are coated with aluminum materials under different operating conditions to observe changes in the coating morphology. This procedure begins with the sputtering of the coating material from a target. Part I [J. Appl. Phys. 98, 044303 (2005)] focused on the sputtering aspect and transport of the sputtered material through the reactor. That reactor level model determines the concentration field of the coating material. This field serves as input into the present species transport and deposition model for the region surrounding an individual nanofiber. The interrelationships among processing factors for the transport and deposition are investigated here from a detailed modeling approach that includes the salient physical and chemical phenomena. Solution strategies that couple continuum and atomistic models are used. At the continuum scale, transport dynamics near the nanofiber are described. At the atomic level, molecular dynamics (MD) simulations are used to study the deposition and sputtering mechanisms at the coating surface. Ion kinetic energies and fluxes are passed from the continuum sheath model to the MD simulations. These simulations calculate sputtering and sticking probabilities that in turn are used to calculate parameters for the continuum transport model. The continuum transport model leads to the definition of an evolution equation for the coating-free surface. This equation is solved using boundary perturbation and level set methods to determine the coating morphology as a function of operating conditions

  18. Thermodynamic model of Ni(II) solubility, hydrolysis and complex formation with ISA

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Siso, Maria Rosa; Duro, Lara; Bruno, Jordi [Amphos21, Barcelona (Spain); Gaona, Xavier; Altmaier, Marcus [Karlsruhe Institute of Technology (KIT), Karlsruhe (Germany). Inst. for Nuclear Waste Disposal

    2018-04-01

    The solubility of β-Ni(OH){sub 2}(cr) was investigated at T=(22±2) C in the absence and presence of α-isosaccharinic acid (ISA), the main degradation product of cellulose under alkaline pH conditions. Batch solubility experiments were performed from undersaturation conditions under inert gas (Ar) atmosphere. Solubility experiments in the absence of ISA were conducted in 0.5 and 3.0 M NaCl-NaOH solutions at 7.5 ≤ pH{sub m} ≤ 13 (with pH{sub m} = -log{sub 10}[H{sup +}]). XRD analyses of selected solid phases collected after completing the solubility experiments (∼300 days) confirmed that β-Ni(OH){sub 2}(cr) remains as solid phase controlling the solubility of Ni(II) in all investigated conditions. Based on the slope analysis (log{sub 10}[Ni] vs. pH{sub m}) of the solubility data and solid phase characterization, the equilibrium reactions β-Ni(OH){sub 2}(cr)+2 H{sup +} <=> Ni{sup 2+}+2 H{sub 2}O(l) and β-Ni(OH){sub 2}(cr) <=> Ni(OH){sub 2}(aq) were identified as controlling the solubility of Ni(II) within the investigated pH{sub m} region. The conditional equilibrium constants determined from the solubility experiments at different ionic strengths were evaluated with the specific ion interaction theory (SIT). In contrast to the current thermodynamic selection in the NEA-TDB, solubility data collected in the present work does not support the formation of the anionic hydrolysis species Ni(OH){sub 3}{sup -} up to pH{sub m} ≤ 13.0. Solubility experiments in the presence of ISA were conducted in 0.5 M NaCl-NaOH-NaISA solutions with 0.01 M ≤ [NaISA] ≤ 0.2 M and 9 ≤ pH{sub m} ≤ 13. XRD analyses confirmed that β-Ni(OH){sub 2}(cr) is also the solid phase controlling the solubility of Ni(II) in the presence of ISA. Solubility data of all investigated systems can be properly explained with chemical and thermodynamic models including the formation of the complexes NiOHISA(aq), Ni(OH){sub 2}ISA{sup -} and Ni(OH){sub 3}ISA{sup 2-}. The reported data confirm

  19. Antimicrobial Exposure Assessment Task Force II (AEATF II) Volume 5: Governing Document for a Multi-Year Antimicrobial Chemical Exposure Monitoring Program (interim draft document with changes)

    Science.gov (United States)

    This document describes the overall scope of the AEATF II program, demonstrates the need for additional human exposure monitoring data and explains the proposed methodology for the exposure monitoring studies proposed for conduct by the AEATF II.

  20. Antimicrobial Exposure Assessment Task Force II (AEATF II) Volume 5: Governing Document for a Multi-Year Antimicrobial Chemical Exposure Monitoring Program (interim draft document)

    Science.gov (United States)

    Describes the overall scope of the AEATF II program, demonstrates the need for additional human exposure monitoring data and explains the proposed methodology for the exposure monitoring studies proposed for conduct by the AEATF II.

  1. Nonlinear model predictive control for chemical looping process

    Science.gov (United States)

    Joshi, Abhinaya; Lei, Hao; Lou, Xinsheng

    2017-08-22

    A control system for optimizing a chemical looping ("CL") plant includes a reduced order mathematical model ("ROM") that is designed by eliminating mathematical terms that have minimal effect on the outcome. A non-linear optimizer provides various inputs to the ROM and monitors the outputs to determine the optimum inputs that are then provided to the CL plant. An estimator estimates the values of various internal state variables of the CL plant. The system has one structure adapted to control a CL plant that only provides pressure measurements in the CL loops A and B, a second structure adapted to a CL plant that provides pressure measurements and solid levels in both loops A, and B, and a third structure adapted to control a CL plant that provides full information on internal state variables. A final structure provides a neural network NMPC controller to control operation of loops A and B.

  2. Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions

    International Nuclear Information System (INIS)

    Antillon, Edwin; Banlusan, Kiettipong; Strachan, Alejandro

    2014-01-01

    We extend a thermally accurate model for coarse grain dynamics (Strachan and Holian 2005 Phys. Rev. Lett. 94 014301) to enable the description of stress-induced chemical reactions in the degrees of freedom internal to the mesoparticles. Similar to the breathing sphere model, we introduce an additional variable that describes the internal state of the particles and whose dynamics is governed both by an internal potential energy function and by interparticle forces. The equations of motion of these new variables are derived from a Hamiltonian and the model exhibits two desired features: total energy conservation and Galilean invariance. We use a simple model material with pairwise interactions between particles and study pressure-induced chemical reactions induced by hydrostatic and uniaxial compression. These examples demonstrate the ability of the model to capture non-trivial processes including the interplay between mechanical, thermal and chemical processes of interest in many applications. (paper)

  3. Chemical diffusion of Cr, Ni and Si in welded joints. II

    International Nuclear Information System (INIS)

    Kucera, J.; Ciha, K.

    1987-01-01

    The results are given of a study in chemical diffusion in welded joints P2/A and P3/A. P2 stands for the steel (Fe-17.48 Cr-8.15 Ni-0.14 Si), P3 for (Fe-18.52 Cr-8.20 Ni-1.78 Si) and A for the Fe-Arema. Triadic sandwiche-like samples were diffusion heated at temperatures from 920 to 1170 degC. The concentration distributions N(x,t) of the given elements were measured with microprobe JXA-3A. The evaluation of the experimental data was carried out either by Grube's method, or in some cases by the spline-polynomial method. The evaluated diffusivities D-bar satisfy the Arrhenius relation and yield the standard diffusion characteristics D 0 and H. The diffusivities D-bar of Cr, Ni and Si in P1/A, in P2/A and P3/A welded joints vary with Si content in P1, P2 and P3 alloys, similar to the Cr-51 and Ni-63 self-diffusivities in Fe-18 Cr-12 Ni-X Si steels, and tend to increase with increasing Si content. The values D-bar measured in the vicinity of grain boundaries are higher than the bulk diffusion coefficients. The most rapid diffusant is Si and the slowest one Ni. Thus, the relations D-bar Si :D-bar Cr :D-bar Ni ≅ 6:3:1 (P3/A) and D-bar Si :D-bar Cr :D-bar Ni ≅ 1.7:1.4:1 (P3/A) are valid at 1050 degC. Comparing the results with those published if can be noted that the Cr-51 and Ni-63 self-diffusion in Fe-18 Cr-12 Ni-X Si steels is faster than chemical diffusion of these elements in the said steel welded joints P2/A and P3/A; X varies from 0.14 to 1.98. (author). 7 tabs., 7 figs., 20 refs

  4. The Chemical Modeling of Electronic Materials and Interconnections

    Science.gov (United States)

    Kivilahti, J. K.

    2002-12-01

    Thermodynamic and kinetic modeling, together with careful experimental work, is of great help for developing new electronic materials such as lead-free solders, their compatible metallizations and diffusion-barrier layers, as well as joining and bonding processes for advanced electronics manufacturing. When combined, these modeling techniques lead to a rationalization of the trial-and-error methods employed in the electronics industry, limiting experimentation and, thus, reducing significantly time-to-market of new products. This modeling provides useful information on the stabilities of phases (microstructures), driving forces for chemical reactions, and growth rates of reaction products occurring in interconnections or thin-film structures during processing, testing, and in longterm use of electronic devices. This is especially important when manufacturing advanced lead-free electronics where solder joint volumes are decreasing while the number of dissimilar reactive materials is increasing markedly. Therefore, a new concept of local nominal composition was introduced and applied together with the relevant ternary and multicomponent phase diagrams to some solder/conductor systems.

  5. Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

    Science.gov (United States)

    Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.

    2004-01-01

    The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part

  6. Modeling transducer impulse responses for predicting calibrated pressure pulses with the ultrasound simulation program Field II

    DEFF Research Database (Denmark)

    Bæk, David; Jensen, Jørgen Arendt; Willatzen, Morten

    2010-01-01

    FIELD II is a simulation software capable of predicting the field pressure in front of transducers having any complicated geometry. A calibrated prediction with this program is, however, dependent on an exact voltage-to-surface acceleration impulse response of the transducer. Such impulse response...... is not calculated by FIELD II. This work investigates the usability of combining a one-dimensional multilayer transducer modeling principle with the FIELD II software. Multilayer here refers to a transducer composed of several material layers. Measurements of pressure and current from Pz27 piezoceramic disks...... transducer model and the FIELD II software in combination give good agreement with measurements....

  7. Elimination kinetic model for organic chemicals in earthworms.

    NARCIS (Netherlands)

    Dimitrova, N.; Dimitrov, S.; Georgieva, D.; van Gestel, C.A.M.; Hankard, P.; Spurgeon, D.J.; Li, H.; Mekenyan, O.

    2010-01-01

    Mechanistic understanding of bioaccumulation in different organisms and environments should take into account the influence of organism and chemical depending factors on the uptake and elimination kinetics of chemicals. Lipophilicity, metabolism, sorption (bioavailability) and biodegradation of

  8. Protocols for the analytical characterization of therapeutic monoclonal antibodies. II - Enzymatic and chemical sample preparation.

    Science.gov (United States)

    Bobaly, Balazs; D'Atri, Valentina; Goyon, Alexandre; Colas, Olivier; Beck, Alain; Fekete, Szabolcs; Guillarme, Davy

    2017-08-15

    The analytical characterization of therapeutic monoclonal antibodies and related proteins usually incorporates various sample preparation methodologies. Indeed, quantitative and qualitative information can be enhanced by simplifying the sample, thanks to the removal of sources of heterogeneity (e.g. N-glycans) and/or by decreasing the molecular size of the tested protein by enzymatic or chemical fragmentation. These approaches make the sample more suitable for chromatographic and mass spectrometric analysis. Structural elucidation and quality control (QC) analysis of biopharmaceutics are usually performed at intact, subunit and peptide levels. In this paper, general sample preparation approaches used to attain peptide, subunit and glycan level analysis are overviewed. Protocols are described to perform tryptic proteolysis, IdeS and papain digestion, reduction as well as deglycosylation by PNGase F and EndoS2 enzymes. Both historical and modern sample preparation methods were compared and evaluated using rituximab and trastuzumab, two reference therapeutic mAb products approved by Food and Drug Administration (FDA) and European Medicines Agency (EMA). The described protocols may help analysts to develop sample preparation methods in the field of therapeutic protein analysis. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. 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

  10. 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

  11. Reference methodologies for radioactive controlled discharges an activity within the IAEA's Program Environmental Modelling for Radiation Safety II (EMRAS II)

    International Nuclear Information System (INIS)

    Stocki, T.J.; Bergman, L.; Tellería, D.M.; Proehl, G.; Amado, V.; Curti, A.; Bonchuk, I.; Boyer, P.; Mourlon, C.; Chyly, P.; Heling, R.; Sági, L.; Kliaus, V.; Krajewski, P.; Latouche, G.; Lauria, D.C.; Newsome, L.; Smith, J.

    2011-01-01

    In January 2009, the IAEA EMRAS II (Environmental Modelling for Radiation Safety II) program was launched. The goal of the program is to develop, compare and test models for the assessment of radiological impacts to the public and the environment due to radionuclides being released or already existing in the environment; to help countries build and harmonize their capabilities; and to model the movement of radionuclides in the environment. Within EMRAS II, nine working groups are active; this paper will focus on the activities of Working Group 1: Reference Methodologies for Controlling Discharges of Routine Releases. Within this working group environmental transfer and dose assessment models are tested under different scenarios by participating countries and the results compared. This process allows each participating country to identify characteristics of their models that need to be refined. The goal of this working group is to identify reference methodologies for the assessment of exposures to the public due to routine discharges of radionuclides to the terrestrial and aquatic environments. Several different models are being applied to estimate the transfer of radionuclides in the environment for various scenarios. The first phase of the project involves a scenario of nuclear power reactor with a coastal location which routinely (continuously) discharges 60Co, 85Kr, 131I, and 137Cs to the atmosphere and 60Co, 137Cs, and 90Sr to the marine environment. In this scenario many of the parameters and characteristics of the representative group were given to the modelers and cannot be altered. Various models have been used by the different participants in this inter-comparison (PC-CREAM, CROM, IMPACT, CLRP POSEIDON, SYMBIOSE and others). This first scenario is to enable a comparison of the radionuclide transport and dose modelling. These scenarios will facilitate the development of reference methodologies for controlled discharges. (authors)

  12. A simple multistage closed-(box+reservoir model of chemical evolution

    Directory of Open Access Journals (Sweden)

    Caimmi R.

    2011-01-01

    Full Text Available Simple closed-box (CB models of chemical evolution are extended on two respects, namely (i simple closed-(box+reservoir (CBR models allowing gas outflow from the box into the reservoir (Hartwick 1976 or gas inflow into the box from the reservoir (Caimmi 2007 with rate proportional to the star formation rate, and (ii simple multistage closed-(box+reservoir (MCBR models allowing different stages of evolution characterized by different inflow or outflow rates. The theoretical differential oxygen abundance distribution (TDOD predicted by the model maintains close to a continuous broken straight line. An application is made where a fictitious sample is built up from two distinct samples of halo stars and taken as representative of the inner Galactic halo. The related empirical differential oxygen abundance distribution (EDOD is represented, to an acceptable extent, as a continuous broken line for two viable [O/H]-[Fe/H] empirical relations. The slopes and the intercepts of the regression lines are determined, and then used as input parameters to MCBR models. Within the errors (-+σ, regression line slopes correspond to a large inflow during the earlier stage of evolution and to low or moderate outflow during the subsequent stages. A possible inner halo - outer (metal-poor bulge connection is also briefly discussed. Quantitative results cannot be considered for applications to the inner Galactic halo, unless selection effects and disk contamination are removed from halo samples, and discrepancies between different oxygen abundance determination methods are explained.

  13. Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

    Science.gov (United States)

    Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

    2002-01-01

    Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

  14. pH-Dependent spin state population and 19F NMR chemical shift via remote ligand protonation in an iron(ii) complex.

    Science.gov (United States)

    Gaudette, Alexandra I; Thorarinsdottir, Agnes E; Harris, T David

    2017-11-30

    An Fe II complex that features a pH-dependent spin state population, by virtue of a variable ligand protonation state, is described. This behavior leads to a highly pH-dependent 19 F NMR chemical shift with a sensitivity of 13.9(5) ppm per pH unit at 37 °C, thereby demonstrating the potential utility of the complex as a 19 F chemical shift-based pH sensor.

  15. About Using Predictive Models and Tools To Assess Chemicals under TSCA

    Science.gov (United States)

    As part of EPA's effort to promote chemical safety, OPPT provides public access to predictive models and tools which can help inform the public on the hazards and risks of substances and improve chemical management decisions.

  16. A methodology for overall consequence modeling in chemical industry

    International Nuclear Information System (INIS)

    Arunraj, N.S.; Maiti, J.

    2009-01-01

    Risk assessment in chemical process industry is a very important issue for safeguarding human and the ecosystem from damages caused to them. Consequence assessment is an integral part of risk assessment. However, the commonly used consequence estimation methods involve time-consuming complex mathematical models and simple assimilation of losses without considering all the consequence factors. This lead to the deterioration of quality of estimated risk value. So, the consequence modeling has to be performed in detail considering all major losses with optimal time to improve the decisive value of risk. The losses can be broadly categorized into production loss, assets loss, human health and safety loss, and environment loss. In this paper, a conceptual framework is developed to assess the overall consequence considering all the important components of major losses. Secondly, a methodology is developed for the calculation of all the major losses, which are normalized to yield the overall consequence. Finally, as an illustration, the proposed methodology is applied to a case study plant involving benzene extraction. The case study result using the proposed consequence assessment scheme is compared with that from the existing methodologies.

  17. Implementation of a vibrationally linked chemical reaction model for DSMC

    Science.gov (United States)

    Carlson, A. B.; Bird, Graeme A.

    1994-01-01

    A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

  18. Modelling Chemical Equilibrium Partitioning with the GEMS-PSI Code

    Energy Technology Data Exchange (ETDEWEB)

    Kulik, D.; Berner, U.; Curti, E

    2004-03-01

    Sorption, co-precipitation and re-crystallisation are important retention processes for dissolved contaminants (radionuclides) migrating through the sub-surface. The retention of elements is usually measured by empirical partition coefficients (Kd), which vary in response to many factors: temperature, solid/liquid ratio, total contaminant loading, water composition, host-mineral composition, etc. The Kd values can be predicted for in-situ conditions from thermodynamic modelling of solid solution, aqueous solution or sorption equilibria, provided that stoichiometry, thermodynamic stability and mixing properties of the pure components are known (Example 1). Unknown thermodynamic properties can be retrieved from experimental Kd values using inverse modelling techniques (Example 2). An efficient, advanced tool for performing both tasks is the Gibbs Energy Minimization (GEM) approach, implemented in the user-friendly GEM-Selector (GEMS) program package, which includes the Nagra-PSI chemical thermodynamic database. The package is being further developed at PSI and used extensively in studies relating to nuclear waste disposal. (author)

  19. Modelling Chemical Equilibrium Partitioning with the GEMS-PSI Code

    International Nuclear Information System (INIS)

    Kulik, D.; Berner, U.; Curti, E.

    2004-01-01

    Sorption, co-precipitation and re-crystallisation are important retention processes for dissolved contaminants (radionuclides) migrating through the sub-surface. The retention of elements is usually measured by empirical partition coefficients (Kd), which vary in response to many factors: temperature, solid/liquid ratio, total contaminant loading, water composition, host-mineral composition, etc. The Kd values can be predicted for in-situ conditions from thermodynamic modelling of solid solution, aqueous solution or sorption equilibria, provided that stoichiometry, thermodynamic stability and mixing properties of the pure components are known (Example 1). Unknown thermodynamic properties can be retrieved from experimental Kd values using inverse modelling techniques (Example 2). An efficient, advanced tool for performing both tasks is the Gibbs Energy Minimization (GEM) approach, implemented in the user-friendly GEM-Selector (GEMS) program package, which includes the Nagra-PSI chemical thermodynamic database. The package is being further developed at PSI and used extensively in studies relating to nuclear waste disposal. (author)

  20. A Chemical Evolution Model for the Fornax Dwarf Spheroidal Galaxy

    Directory of Open Access Journals (Sweden)

    Yuan Zhen

    2016-01-01

    Full Text Available Fornax is the brightest Milky Way (MW dwarf spheroidal galaxy and its star formation history (SFH has been derived from observations. We estimate the time evolution of its gas mass and net inflow and outflow rates from the SFH usinga simple star formation law that relates the star formation rate to the gas mass. We present a chemical evolution model on a 2D mass grid with supernovae (SNe as sources of metal enrichment. We find that a key parameter controlling the enrichment is the mass Mx of the gas to mix with the ejecta from each SN. The choice of Mx depends on the evolution of SN remnants and on the global gas dynamics. It differs between the two types of SNe involved and between the periods before and after Fornax became an MW satellite at time t = tsat. Our results indicate that due to the global gas outflow at t > tsat, part of the ejecta from each SN may directly escape from Fornax. Sample results from our model are presented and compared with data.

  1. Gas Removal in the Ursa Minor Galaxy: Linking Hydrodynamics and Chemical Evolution Models

    Energy Technology Data Exchange (ETDEWEB)

    Caproni, Anderson; Lanfranchi, Gustavo Amaral; Baio, Gabriel Henrique Campos; Kowal, Grzegorz [Núcleo de Astrofísica Teórica, Universidade Cruzeiro do Sul, R. Galvão Bueno 868, Liberdade, 01506-000, São Paulo, SP (Brazil); Falceta-Gonçalves, Diego, E-mail: anderson.caproni@cruzeirodosul.edu.br [Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Rua Arlindo Bettio 1000, CEP 03828-000 São Paulo (Brazil)

    2017-04-01

    We present results from a non-cosmological, three-dimensional hydrodynamical simulation of the gas in the dwarf spheroidal galaxy Ursa Minor. Assuming an initial baryonic-to-dark-matter ratio derived from the cosmic microwave background radiation, we evolved the galactic gas distribution over 3 Gyr, taking into account the effects of the types Ia and II supernovae. For the first time, we used in our simulation the instantaneous supernovae rates derived from a chemical evolution model applied to spectroscopic observational data of Ursa Minor. We show that the amount of gas that is lost in this process is variable with time and radius, being the highest rates observed during the initial 600 Myr in our simulation. Our results indicate that types Ia and II supernovae must be essential drivers of the gas loss in Ursa Minor galaxy (and probably in other similar dwarf galaxies), but it is ultimately the combination of galactic winds powered by these supernovae and environmental effects (e.g., ram-pressure stripping) that results in the complete removal of the gas content.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-06-05

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

  3. The chemical composition of red giants in 47 Tucanae. II. Magnesium isotopes and pollution scenarios

    Science.gov (United States)

    Thygesen, A. O.; Sbordone, L.; Ludwig, H.-G.; Ventura, P.; Yong, D.; Collet, R.; Christlieb, N.; Melendez, J.; Zaggia, S.

    2016-04-01

    Context. The phenomenon of multiple populations in globular clusters is still far from understood, with several proposed mechanisms to explain the observed behaviour. The study of elemental and isotopic abundance patterns are crucial for investigating the differences among candidate pollution mechanisms. Aims: We derive magnesium isotopic ratios for 13 stars in the globular cluster 47 Tucanae (NGC 104) to provide new, detailed information about the nucleosynthesis that has occurred within the cluster. For the first time, the impact of 3D model stellar atmospheres on the derived Mg isotopic ratios is investigated. Methods: Using both tailored 1D atmospheric models and 3D hydrodynamical models, we derive magnesium isotopic ratios from four features of MgH near 5135 Å in 13 giants near the tip of the red giant branch, using high signal-to-noise, high-resolution spectra. Results: We derive the magnesium isotopic ratios for all stars and find no significant offset of the isotopic distribution between the pristine and the polluted populations. Furthermore, we do not detect any statistically significant differences in the spread in the Mg isotopes in either population. No trends were found between the Mg isotopes and [Al/Fe]. The inclusion of 3D atmospheres has a significant impact on the derived 25Mg/24Mg ratio, increasing it by a factor of up to 2.5, compared to 1D. The 26Mg/24Mg ratio, on the other hand, essentially remains unchanged. Conclusions: We confirm the results seen from other globular clusters, where no strong variation in the isotopic ratios is observed between stellar populations, for observed ranges in [Al/Fe]. We see no evidence for any significant activation of the Mg-Al burning chain. The use of 3D atmospheres causes an increase of a factor of up to 2.5 in the fraction of 25Mg, resolving part of the discrepancy between the observed isotopic fraction and the predictions from pollution models. Based on observations made with the ESO Very Large Telescope

  4. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

    Science.gov (United States)

    Siegbahn, Per E M; Himo, Fahmi

    2009-06-01

    The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

  5. Carbon footprint estimator, phase II : volume I - GASCAP model & volume II - technical appendices [technical brief].

    Science.gov (United States)

    2014-03-01

    This study resulted in the development of the GASCAP model (the Greenhouse Gas Assessment : Spreadsheet for Transportation Capital Projects). This spreadsheet model provides a user-friendly interface for determining the greenhouse gas (GHG) emissions...

  6. Chemical Control for Host-Parasitoid Model within the Parasitism Season and Its Complex Dynamics

    Directory of Open Access Journals (Sweden)

    Tao Wang

    2016-01-01

    Full Text Available In the present paper, we develop a host-parasitoid model with Holling type II functional response function and chemical control, which can be applied at any time of each parasitism season or pest generation, and focus on addressing the importance of the timing of application pesticide during the parasitism season or pest generation in successful pest control. Firstly, the existence and stability of both the host and parasitoid populations extinction equilibrium and parasitoid-free equilibrium have been investigated. Secondly, the effects of key parameters on the threshold conditions have been discussed in more detail, which shows the importance of pesticide application times on the pest control. Thirdly, the complex dynamics including multiple attractors coexistence, chaotic behavior, and initial sensitivity have been studied by using numerical bifurcation analyses. Finally, the uncertainty and sensitivity of all the parameters on the solutions of both the host and parasitoid populations are investigated, which can help us to determine the key parameters in designing the pest control strategy. The present research can help us to further understand the importance of timings of pesticide application in the pest control and to improve the classical chemical control and to make management decisions.

  7. Ensemble and Bias-Correction Techniques for Air-Quality Model Forecasts of Surface O3 and PM2.5 during the TEXAQS-II Experiment of 2006

    Science.gov (United States)

    Several air quality forecasting ensembles were created from seven models, running in real-time during the 2006 Texas Air Quality (TEXAQS-II) experiment. These multi-model ensembles incorporated a diverse set of meteorological models, chemical mechanisms, and emission inventories...

  8. Coherent chemical kinetics as quantum walks. II. Radical-pair reactions in Arabidopsis thaliana

    Science.gov (United States)

    Chia, A.; Górecka, A.; Kurzyński, P.; Paterek, T.; Kaszlikowski, D.

    2016-03-01

    We apply the quantum-walk approach proposed in the preceding paper [A. Chia et al., preceding paper, Phys. Rev. E 93, 032407 (2016), 10.1103/PhysRevE.93.032407] to a radical-pair reaction where realistic estimates for the intermediate transition rates are available. The well-known average hitting time from quantum walks can be adopted as a measure of how quickly the reaction occurs and we calculate this for varying degrees of dephasing in the radical pair. The time for the radical pair to react to a product is found to be independent of the amount of dephasing introduced, even in the limit of no dephasing where the transient population dynamics exhibits strong coherent oscillations. This can be seen to arise from the existence of a rate-limiting step in the reaction and we argue that in such examples, a purely classical model based on rate equations can be used for estimating the time scale of the reaction but not necessarily its population dynamics.

  9. Chemical modelling of pore water composition from PFBC residues

    International Nuclear Information System (INIS)

    Karlsson, L.G.

    1991-01-01

    The concentration of trace elements varies depending on the source of the coal and also due to the combustion process used. Mercury is one important element among the trace elements in the coal residues, generally recognised as potentially harmful to the biological system. To predict the pore water concentrations of mercury and other important constituents leached from coal combustion residues disposal sites, mechanistic data on chemical reactions are required. The present study is an application of a basially thermodynamical approach using the geochemical code EQ3NR. The presence of discrete solid phases that control the aqueous concentrations of major elements such as aluminium, calcium and silicon are identified. Solid phases are modelled in equilibrium with a hypothetical pore water at a pH range of 7-11. In this study the thermodynamic database of EQ3NR has been complemented with data for cadmium, mercury and lead taken from the OECD/NEA Thermodynamic Database and from a compilation made by Lindsay. Possible solubility limiting phases for the important trace elements arsenic, cadmium, chromium, copper, mercury, nickel and lead have been identified. Concentrations of these trace elements as a function of pH in the hypothetical pore water were calculated using mechanistic thermodynamial data. The thermodynamical approach in this study seems justified because most solid residues that are either present or expected to form during weathering have relatively fast precipitation/dissolution kinetics. (21 refs., 18 figs., 5 tabs.)

  10. NSLS-II: Nonlinear Model Calibration for Synchrotrons

    Energy Technology Data Exchange (ETDEWEB)

    Bengtsson, J.

    2010-10-08

    This tech note is essentially a summary of a lecture we delivered to the Acc. Phys. Journal Club Apr, 2010. However, since the estimated accuracy of these methods has been naive and misleading in the field of particle accelerators, i.e., ignores the impact of noise, we will elaborate on this in some detail. A prerequisite for a calibration of the nonlinear Hamiltonian is that the quadratic part has been understood, i.e., that the linear optics for the real accelerator has been calibrated. For synchrotron light source operations, this problem has been solved by the interactive LOCO technique/tool (Linear Optics from Closed Orbits). Before that, in the context of hadron accelerators, it has been done by signal processing of turn-by-turn BPM data. We have outlined how to make a basic calibration of the nonlinear model for synchrotrons. In particular, we have shown how this was done for LEAR, CERN (antiprotons) in the mid-80s. Specifically, our accuracy for frequency estimation was {approx} 1 x 10{sup -5} for 1024 turns (to calibrate the linear optics) and {approx} 1 x 10{sup -4} for 256 turns for tune footprint and betatron spectrum. For a comparison, the estimated tune footprint for stable beam for NSLS-II is {approx}0.1. Since the transverse damping time is {approx}20 msec, i.e., {approx}4,000 turns. There is no fundamental difference for: antiprotons, protons, and electrons in this case. Because the estimated accuracy for these methods in the field of particle accelerators has been naive, i.e., ignoring the impact of noise, we have also derived explicit formula, from first principles, for a quantitative statement. For e.g. N = 256 and 5% noise we obtain {delta}{nu} {approx} 1 x 10{sup -5}. A comparison with the state-of-the-arts in e.g. telecomm and electrical engineering since the 60s is quite revealing. For example, Kalman filter (1960), crucial for the: Ranger, Mariner, and Apollo (including the Lunar Module) missions during the 60s. Or Claude Shannon et al

  11. NSLS-II: Nonlinear Model Calibration for Synchrotrons

    International Nuclear Information System (INIS)

    Bengtsson, J.

    2010-01-01

    This tech note is essentially a summary of a lecture we delivered to the Acc. Phys. Journal Club Apr, 2010. However, since the estimated accuracy of these methods has been naive and misleading in the field of particle accelerators, i.e., ignores the impact of noise, we will elaborate on this in some detail. A prerequisite for a calibration of the nonlinear Hamiltonian is that the quadratic part has been understood, i.e., that the linear optics for the real accelerator has been calibrated. For synchrotron light source operations, this problem has been solved by the interactive LOCO technique/tool (Linear Optics from Closed Orbits). Before that, in the context of hadron accelerators, it has been done by signal processing of turn-by-turn BPM data. We have outlined how to make a basic calibration of the nonlinear model for synchrotrons. In particular, we have shown how this was done for LEAR, CERN (antiprotons) in the mid-80s. Specifically, our accuracy for frequency estimation was ∼ 1 x 10 -5 for 1024 turns (to calibrate the linear optics) and ∼ 1 x 10 -4 for 256 turns for tune footprint and betatron spectrum. For a comparison, the estimated tune footprint for stable beam for NSLS-II is ∼0.1. Since the transverse damping time is ∼20 msec, i.e., ∼4,000 turns. There is no fundamental difference for: antiprotons, protons, and electrons in this case. Because the estimated accuracy for these methods in the field of particle accelerators has been naive, i.e., ignoring the impact of noise, we have also derived explicit formula, from first principles, for a quantitative statement. For e.g. N = 256 and 5% noise we obtain (delta)ν ∼ 1 x 10 -5 . A comparison with the state-of-the-arts in e.g. telecomm and electrical engineering since the 60s is quite revealing. For example, Kalman filter (1960), crucial for the: Ranger, Mariner, and Apollo (including the Lunar Module) missions during the 60s. Or Claude Shannon et al since the 40s for that matter. Conclusion: what

  12. Estimation of the potential leakage of the chemical munitions based on two hydrodynamical models implemented for the Baltic Sea

    Science.gov (United States)

    Jakacki, Jaromir; Golenko, Mariya

    2014-05-01

    Two hydrodynamical models (Princeton Ocean Model (POM) and Parallel Ocean Program (POP)) have been implemented for the Baltic Sea area that consists of locations of the dumped chemical munitions during II War World. The models have been configured based on similar data source - bathymetry, initial conditions and external forces were implemented based on identical data. The horizontal resolutions of the models are also very similar. Several simulations with different initial conditions have been done. Comparison and analysis of the bottom currents from both models have been performed. Based on it estimating of the dangerous area and critical time have been done. Also lagrangian particle tracking and passive tracer were implemented and based on these results probability of the appearing dangerous doses and its time evolution have been presented. This work has been performed in the frame of the MODUM project financially supported by NATO.

  13. Satl model lesson in chemical kinetics | Nazir | African Journal of ...

    African Journals Online (AJOL)

    Studies in order to pursue kinetics and mechanism of chemical reactions are a vital component of chemical literature. SATL literature is still not available for promoting this vital aspect of chemistry teaching. A lesson pertaining to this important issue has been developed and various parameters of kinetic studies are ...

  14. Models for risk assessment of reactive chemicals in aquatic toxicology

    NARCIS (Netherlands)

    Freidig, Andreas Peter

    2000-01-01

    A quantitative structure property relationship (QSPR) for a,b-unsaturated carboxylates (mainly acrylates and methacrylates) was established in chapter 2. Chemical reaction rate constants were measured for 12 different chemicals with three different nucleophiles, namely H 2 O, OH - and glutathione

  15. Systematic reduction of complex tropospheric chemical mechanisms, Part II: Lumping using a time-scale based approach

    Directory of Open Access Journals (Sweden)

    L. E. Whitehouse

    2004-01-01

    Full Text Available This paper presents a formal method of species lumping that can be applied automatically to intermediate compounds within detailed and complex tropospheric chemical reaction schemes. The method is based on grouping species with reference to their chemical lifetimes and reactivity structures. A method for determining the forward and reverse transformations between individual and lumped compounds is developed. Preliminary application to the Leeds Master Chemical Mechanism (MCMv2.0 has led to the removal of 734 species and 1777 reactions from the scheme, with minimal degradation of accuracy across a wide range of test trajectories relevant to polluted tropospheric conditions. The lumped groups are seen to relate to groups of peroxy acyl nitrates, nitrates, carbonates, oxepins, substituted phenols, oxeacids and peracids with similar lifetimes and reaction rates with OH. In combination with other reduction techniques, such as sensitivity analysis and the application of the quasi-steady state approximation (QSSA, a reduced mechanism has been developed that contains 35% of the number of species and 40% of the number of reactions compared to the full mechanism. This has led to a speed up of a factor of 8 in terms of computer calculation time within box model simulations.

  16. Numerical investigation of a straw combustion boiler – Part I: Modelling of the thermo-chemical conversion of straw

    Directory of Open Access Journals (Sweden)

    Dernbecher Andrea

    2016-01-01

    Full Text Available In the framework of a European project, a straw combustion boiler in conjunction with an organic Rankine cycle is developed. One objective of the project is the enhancement of the combustion chamber by numerical methods. A comprehensive simulation of the combustion chamber is prepared, which contains the necessary submodels for the thermo-chemical conversion of straw and for the homogeneous gas phase reactions. Part I introduces the modelling approach for the thermal decomposition of the biomass inside the fuel bed, whereas part II deals with the simulation of the gas phase reactions in the freeboard.

  17. Advanced deposition model for thermal activated chemical vapor deposition

    Science.gov (United States)

    Cai, Dang

    Thermal Activated Chemical Vapor Deposition (TACVD) is defined as the formation of a stable solid product on a heated substrate surface from chemical reactions and/or dissociation of gaseous reactants in an activated environment. It has become an essential process for producing solid film, bulk material, coating, fibers, powders and monolithic components. Global market of CVD products has reached multi billions dollars for each year. In the recent years CVD process has been extensively used to manufacture semiconductors and other electronic components such as polysilicon, AlN and GaN. Extensive research effort has been directed to improve deposition quality and throughput. To obtain fast and high quality deposition, operational conditions such as temperature, pressure, fluid velocity and species concentration and geometry conditions such as source-substrate distance need to be well controlled in a CVD system. This thesis will focus on design of CVD processes through understanding the transport and reaction phenomena in the growth reactor. Since the in situ monitor is almost impossible for CVD reactor, many industrial resources have been expended to determine the optimum design by semi-empirical methods and trial-and-error procedures. This approach has allowed the achievement of improvements in the deposition sequence, but begins to show its limitations, as this method cannot always fulfill the more and more stringent specifications of the industry. To resolve this problem, numerical simulation is widely used in studying the growth techniques. The difficulty of numerical simulation of TACVD crystal growth process lies in the simulation of gas phase and surface reactions, especially the latter one, due to the fact that very limited kinetic information is available in the open literature. In this thesis, an advanced deposition model was developed to study the multi-component fluid flow, homogeneous gas phase reactions inside the reactor chamber, heterogeneous surface

  18. High Throughput Exposure Modeling of Semi-Volatile Chemicals in Articles of Commerce (ACS)

    Science.gov (United States)

    Risk due to chemical exposure is a function of both chemical hazard and exposure. Near-field exposures to chemicals in consumer products are identified as the main drivers of exposure and yet are not well quantified or understood. The ExpoCast project is developing a model that e...

  19. Scaled Model Technology for Flight Research of General Aviation Aircraft, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Our proposed future Phase II activities are aimed at developing a scientifically based "tool box" for flight research using scaled models. These tools will be of...

  20. Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM

    Directory of Open Access Journals (Sweden)

    Oprisiu Ioana

    2013-01-01

    Full Text Available Abstract The Online Chemical Modeling Environment (OCHEM, http://ochem.eu is a web-based platform that provides tools for automation of typical steps necessary to create a predictive QSAR/QSPR model. The platform consists of two major subsystems: a database of experimental measurements and a modeling framework. So far, OCHEM has been limited to the processing of individual compounds. In this work, we extended OCHEM with a new ability to store and model properties of binary non-additive mixtures. The developed system is publicly accessible, meaning that any user on the Web can store new data for binary mixtures and develop models to predict their non-additive properties. The database already contains almost 10,000 data points for the density, bubble point, and azeotropic behavior of binary mixtures. For these data, we developed models for both qualitative (azeotrope/zeotrope and quantitative endpoints (density and bubble points using different learning methods and specially developed descriptors for mixtures. The prediction performance of the models was similar to or more accurate than results reported in previous studies. Thus, we have developed and made publicly available a powerful system for modeling mixtures of chemical compounds on the Web.

  1. Students' Visualisation of Chemical Reactions--Insights into the Particle Model and the Atomic Model

    Science.gov (United States)

    Cheng, Maurice M. W.

    2018-01-01

    This paper reports on an interview study of 18 Grade 10-12 students' model-based reasoning of a chemical reaction: the reaction of magnesium and oxygen at the submicro level. It has been proposed that chemical reactions can be conceptualised using two models: (i) the "particle model," in which a reaction is regarded as the simple…

  2. 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

  3. Meniscus Dynamics in Bubble Formation. Part II: Model

    Czech Academy of Sciences Publication Activity Database

    Růžička, Marek; Bunganič, Radovan; Drahoš, Jiří

    2009-01-01

    Roč. 87, č. 10 (2009), s. 1357-1365 ISSN 0263-8762 R&D Projects: GA ČR GA104/07/1110; GA AV ČR(CZ) IAA200720801 Institutional research plan: CEZ:AV0Z40720504 Keywords : bubble formation * periodic bubbling * meniscus oscillations Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 1.223, year: 2009

  4. Lanchester-Type Models of Warfare. Volume II

    Science.gov (United States)

    1980-10-01

    ii7 L HOWES and THRALL (1972) ,HT n HTY HT m HTX jini ijl HOLTER (1973) and ANDERSON (1979) CHA HAx Y tAs in the preceding table, SPUDICH (1968) - the...detail can one afford? A recent U. S. General Accounting Office ( GAO ) report [150, pp. 28-29] points out that there is a strong inconsistency between...further details). 65. A recent U. S. Getueral Accounting Office ( GAO ) [1501 study has emphasized that empirical study is necessary to strengthen the

  5. Modeling operators' emergency response time for chemical processing operations.

    Science.gov (United States)

    Murray, Susan L; Harputlu, Emrah; Mentzer, Ray A; Mannan, M Sam

    2014-01-01

    Operators have a crucial role during emergencies at a variety of facilities such as chemical processing plants. When an abnormality occurs in the production process, the operator often has limited time to either take corrective actions or evacuate before the situation becomes deadly. It is crucial that system designers and safety professionals can estimate the time required for a response before procedures and facilities are designed and operations are initiated. There are existing industrial engineering techniques to establish time standards for tasks performed at a normal working pace. However, it is reasonable to expect the time required to take action in emergency situations will be different than working at a normal production pace. It is possible that in an emergency, operators will act faster compared to a normal pace. It would be useful for system designers to be able to establish a time range for operators' response times for emergency situations. This article develops a modeling approach to estimate the time standard range for operators taking corrective actions or following evacuation procedures in emergency situations. This will aid engineers and managers in establishing time requirements for operators in emergency situations. The methodology used for this study combines a well-established industrial engineering technique for determining time requirements (predetermined time standard system) and adjustment coefficients for emergency situations developed by the authors. Numerous videos of workers performing well-established tasks at a maximum pace were studied. As an example, one of the tasks analyzed was pit crew workers changing tires as quickly as they could during a race. The operations in these videos were decomposed into basic, fundamental motions (such as walking, reaching for a tool, and bending over) by studying the videos frame by frame. A comparison analysis was then performed between the emergency pace and the normal working pace operations

  6. A review of operational, regional-scale, chemical weather forecasting models in Europe

    Directory of Open Access Journals (Sweden)

    J. Kukkonen

    2012-01-01

    Full Text Available Numerical models that combine weather forecasting and atmospheric chemistry are here referred to as chemical weather forecasting models. Eighteen operational chemical weather forecasting models on regional and continental scales in Europe are described and compared in this article. Topics discussed in this article include how weather forecasting and atmospheric chemistry models are integrated into chemical weather forecasting systems, how physical processes are incorporated into the models through parameterization schemes, how the model architecture affects the predicted variables, and how air chemistry and aerosol processes are formulated. In addition, we discuss sensitivity analysis and evaluation of the models, user operational requirements, such as model availability and documentation, and output availability and dissemination. In this manner, this article allows for the evaluation of the relative strengths and weaknesses of the various modelling systems and modelling approaches. Finally, this article highlights the most prominent gaps of knowledge for chemical weather forecasting models and suggests potential priorities for future research directions, for the following selected focus areas: emission inventories, the integration of numerical weather prediction and atmospheric chemical transport models, boundary conditions and nesting of models, data assimilation of the various chemical species, improved understanding and parameterization of physical processes, better evaluation of models against data and the construction of model ensembles.

  7. Lanchester-Type Models of Warfare, Volume II

    OpenAIRE

    Taylor, James G.

    1980-01-01

    This monograph is a comprehensive treatist on Lanchester-type models of warfare, i.e. differential-equation models of attrition in force-on-force combat operations. Its goal is to provide both an introduction to and current-state-of-the-art overview of Lanchester-type models of warfare as well as a comprehensive and unified in-depth treatment of them. Both deterministic as well as stochastic models are considered. Such models have been widely used in the United States and elsewhere for the...

  8. Development of nonfibrotic left ventricular hypertrophy in an ANG II-induced chronic ovine hypertension model

    DEFF Research Database (Denmark)

    Klatt, Niklas; Scherschel, Katharina; Schad, Claudia

    2016-01-01

    setting. Therefore, the aim of this study was to establish a minimally invasive ovine hypertension model using chronic angiotensin II (ANG II) treatment and to characterize its effects on cardiac remodeling after 8 weeks. Sheep were implanted with osmotic minipumps filled with either vehicle control (n...... = 7) or ANG II (n = 9) for 8 weeks. Mean arterial blood pressure in the ANG II-treated group increased from 87.4 ± 5.3 to 111.8 ± 6.9 mmHg (P = 0.00013). Cardiovascular magnetic resonance imaging showed an increase in left ventricular mass from 112 ± 12.6 g to 131 ± 18.7 g after 7 weeks (P = 0...... any differences in epicardial conduction velocity and heterogeneity. These data demonstrate that chronic ANG II treatment using osmotic minipumps presents a reliable, minimally invasive approach to establish hypertension and nonfibrotic LVH in sheep....

  9. Dynamic modeling and simulation of EBR-II steam generator system

    International Nuclear Information System (INIS)

    Berkan, R.C.; Upadhyaya, B.R.

    1989-01-01

    This paper presents a low order dynamic model of the Experimental breeder Reactor-II (EBR-II) steam generator system. The model development includes the application of energy, mass and momentum balance equations in state-space form. The model also includes a three-element controller for the drum water level control problem. The simulation results for low-level perturbations exhibit the inherently stable characteristics of the steam generator. The predictions of test transients also verify the consistency of this low order model

  10. Simple inflationary quintessential model. II. Power law potentials

    Science.gov (United States)

    de Haro, Jaume; Amorós, Jaume; Pan, Supriya

    2016-09-01

    The present work is a sequel of our previous work [Phys. Rev. D 93, 084018 (2016)] which depicted a simple version of an inflationary quintessential model whose inflationary stage was described by a Higgs-type potential and the quintessential phase was responsible due to an exponential potential. Additionally, the model predicted a nonsingular universe in past which was geodesically past incomplete. Further, it was also found that the model is in agreement with the Planck 2013 data when running is allowed. But, this model provides a theoretical value of the running which is far smaller than the central value of the best fit in ns , r , αs≡d ns/d l n k parameter space where ns, r , αs respectively denote the spectral index, tensor-to-scalar ratio and the running of the spectral index associated with any inflationary model, and consequently to analyze the viability of the model one has to focus in the two-dimensional marginalized confidence level in the allowed domain of the plane (ns,r ) without taking into account the running. Unfortunately, such analysis shows that this model does not pass this test. However, in this sequel we propose a family of models runs by a single parameter α ∈[0 ,1 ] which proposes another "inflationary quintessential model" where the inflation and the quintessence regimes are respectively described by a power law potential and a cosmological constant. The model is also nonsingular although geodesically past incomplete as in the cited model. Moreover, the present one is found to be more simple compared to the previous model and it is in excellent agreement with the observational data. In fact, we note that, unlike the previous model, a large number of the models of this family with α ∈[0 ,1/2 ) match with both Planck 2013 and Planck 2015 data without allowing the running. Thus, the properties in the current family of models compared to its past companion justify its need for a better cosmological model with the successive

  11. Computational Models for Nonlinear Aeroelastic Systems, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Clear Science Corp. and Duke University propose to develop and demonstrate new and efficient computational methods of modeling nonlinear aeroelastic systems. The...

  12. Physical Modeling for Anomaly Diagnostics and Prognostics, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Ridgetop developed an innovative, model-driven anomaly diagnostic and fault characterization system for electromechanical actuator (EMA) systems to mitigate...

  13. Model Updating Nonlinear System Identification Toolbox, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — ZONA Technology (ZONA) proposes to develop an enhanced model updating nonlinear system identification (MUNSID) methodology that utilizes flight data with...

  14. The Kimball Free-Cloud Model: A Failed Innovation in Chemical Education?

    Science.gov (United States)

    Jensen, William B.

    2014-01-01

    This historical review traces the origins of the Kimball free-cloud model of the chemical bond, otherwise known as the charge-cloud or tangent-sphere model, and the central role it played in attempts to reform the introductory chemical curriculum at both the high school and college levels in the 1960s. It also critically evaluates the limitations…

  15. CONSISTENT USE OF THE KALMAN FILTER IN CHEMICAL TRANSPORT MODELS (CTMS) FOR DEDUCING EMISSIONS

    Science.gov (United States)

    Past research has shown that emissions can be deduced using observed concentrations of a chemical, a Chemical Transport Model (CTM), and the Kalman filter in an inverse modeling application. An expression was derived for the relationship between the "observable" (i.e., the con...

  16. Representations of Chemical Bonding Models in School Textbooks--Help or Hindrance for Understanding?

    Science.gov (United States)

    Bergqvist, Anna; Drechsler, Michal; De Jong, Onno; Rundgren, Shu-Nu Chang

    2013-01-01

    Models play an important and central role in science as well as in science education. Chemical bonding is one of the most important topics in upper secondary school chemistry, and this topic is dominated by the use of models. In the past decade, research has shown that chemical bonding is a topic that students find difficult, and therefore, a wide…

  17. Mathematical Modeling of Tin-Free Chemically-Active Antifouling Paint Behavior

    DEFF Research Database (Denmark)

    Yebra, Diego Meseguer; Kiil, Søren; Dam-Johansen, Kim

    2006-01-01

    Mathematical modeling has been used to characterize and validate the working mechanisms of tin-free, chemically-active antifouling (AF) paints. The model-based analysis of performance data from lab-scale rotary experiments has shown significant differences between antifouling technologies...... of Chemical Engineers....

  18. A multimedia fate and chemical transport modeling system for pesticides: I. Model development and implementation

    International Nuclear Information System (INIS)

    Li Rong; Yang Fuquan; Sloan, James J; Scholtz, M Trevor

    2011-01-01

    We have combined the US EPA MM5/MCIP/SMOKE/CMAQ modeling system with a dynamic soil model, the pesticide emission model (PEM), to create a multimedia chemical transport model capable of describing the important physical and chemical processes involving pesticides in the soil, in the atmosphere, and on the surface of vegetation. These processes include: agricultural practices (e.g. soil tilling and pesticide application mode); advection and diffusion of pesticides, moisture, and heat in the soil; partitioning of pesticides between soil organic carbon and interstitial water and air; emissions from the soil to the atmosphere; gas-particle partitioning and transport in the atmosphere; and atmospheric chemistry and dry and wet deposition of pesticides to terrestrial and water surfaces. The modeling system was tested by simulating toxaphene in a domain that covers most of North America for the period from 1 January 2000 to 31 December 2000. The results show obvious transport of the pesticide from the heavily contaminated soils in the southern United States and Mexico to water bodies including the Atlantic Ocean, the Gulf of Mexico and the Great Lakes, leading to significant dry and wet deposition into these ecosystems. The spatial distributions of dry and wet depositions differ because of their different physical mechanisms; the former follows the distribution of air concentrations whereas the latter is more biased to the North East due to the effect of precipitation.

  19. A multimedia fate and chemical transport modeling system for pesticides: I. Model development and implementation

    Energy Technology Data Exchange (ETDEWEB)

    Li Rong; Yang Fuquan; Sloan, James J [Department of Earth and Environmental Sciences, University of Waterloo, Waterloo, ON N2L 3G1 (Canada); Scholtz, M Trevor, E-mail: sloanj@connect.uwaterloo.ca [ORTECH Environmental, 2395 Speakman Drive, Mississauga, ON L5K 1B3 (Canada)

    2011-07-15

    We have combined the US EPA MM5/MCIP/SMOKE/CMAQ modeling system with a dynamic soil model, the pesticide emission model (PEM), to create a multimedia chemical transport model capable of describing the important physical and chemical processes involving pesticides in the soil, in the atmosphere, and on the surface of vegetation. These processes include: agricultural practices (e.g. soil tilling and pesticide application mode); advection and diffusion of pesticides, moisture, and heat in the soil; partitioning of pesticides between soil organic carbon and interstitial water and air; emissions from the soil to the atmosphere; gas-particle partitioning and transport in the atmosphere; and atmospheric chemistry and dry and wet deposition of pesticides to terrestrial and water surfaces. The modeling system was tested by simulating toxaphene in a domain that covers most of North America for the period from 1 January 2000 to 31 December 2000. The results show obvious transport of the pesticide from the heavily contaminated soils in the southern United States and Mexico to water bodies including the Atlantic Ocean, the Gulf of Mexico and the Great Lakes, leading to significant dry and wet deposition into these ecosystems. The spatial distributions of dry and wet depositions differ because of their different physical mechanisms; the former follows the distribution of air concentrations whereas the latter is more biased to the North East due to the effect of precipitation.

  20. A multimedia fate and chemical transport modeling system for pesticides: I. Model development and implementation

    Science.gov (United States)

    Li, Rong; Scholtz, M. Trevor; Yang, Fuquan; Sloan, James J.

    2011-07-01

    We have combined the US EPA MM5/MCIP/SMOKE/CMAQ modeling system with a dynamic soil model, the pesticide emission model (PEM), to create a multimedia chemical transport model capable of describing the important physical and chemical processes involving pesticides in the soil, in the atmosphere, and on the surface of vegetation. These processes include: agricultural practices (e.g. soil tilling and pesticide application mode); advection and diffusion of pesticides, moisture, and heat in the soil; partitioning of pesticides between soil organic carbon and interstitial water and air; emissions from the soil to the atmosphere; gas-particle partitioning and transport in the atmosphere; and atmospheric chemistry and dry and wet deposition of pesticides to terrestrial and water surfaces. The modeling system was tested by simulating toxaphene in a domain that covers most of North America for the period from 1 January 2000 to 31 December 2000. The results show obvious transport of the pesticide from the heavily contaminated soils in the southern United States and Mexico to water bodies including the Atlantic Ocean, the Gulf of Mexico and the Great Lakes, leading to significant dry and wet deposition into these ecosystems. The spatial distributions of dry and wet depositions differ because of their different physical mechanisms; the former follows the distribution of air concentrations whereas the latter is more biased to the North East due to the effect of precipitation.

  1. The Adsorption of Cd(II on Manganese Oxide Investigated by Batch and Modeling Techniques

    Directory of Open Access Journals (Sweden)

    Xiaoming Huang

    2017-09-01

    Full Text Available Manganese (Mn oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R2 > 0.999. The adsorption of Cd(II on Mn oxide significantly decreased with increasing ionic strength at pH < 5.0, whereas Cd(II adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II on Mn oxide at pH < 5.0 and pH > 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by ion exchange sites (X2Cd at low pH and inner-sphere surface complexation sites (SOCd+ and (SO2CdOH− species at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water–mineral interface.

  2. Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

    Science.gov (United States)

    Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-12-01

    Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

  3. Multiscale geometric modeling of macromolecules II: Lagrangian representation

    Science.gov (United States)

    Feng, Xin; Xia, Kelin; Chen, Zhan; Tong, Yiying; Wei, Guo-Wei

    2013-01-01

    Geometric modeling of biomolecules plays an essential role in the conceptualization of biolmolecular structure, function, dynamics and transport. Qualitatively, geometric modeling offers a basis for molecular visualization, which is crucial for the understanding of molecular structure and interactions. Quantitatively, geometric modeling bridges the gap between molecular information, such as that from X-ray, NMR and cryo-EM, and theoretical/mathematical models, such as molecular dynamics, the Poisson-Boltzmann equation and the Nernst-Planck equation. In this work, we present a family of variational multiscale geometric models for macromolecular systems. Our models are able to combine multiresolution geometric modeling with multiscale electrostatic modeling in a unified variational framework. We discuss a suite of techniques for molecular surface generation, molecular surface meshing, molecular volumetric meshing, and the estimation of Hadwiger’s functionals. Emphasis is given to the multiresolution representations of biomolecules and the associated multiscale electrostatic analyses as well as multiresolution curvature characterizations. The resulting fine resolution representations of a biomolecular system enable the detailed analysis of solvent-solute interaction, and ion channel dynamics, while our coarse resolution representations highlight the compatibility of protein-ligand bindings and possibility of protein-protein interactions. PMID:23813599

  4. Simplicial models for trace spaces II: General higher dimensional automata

    DEFF Research Database (Denmark)

    Raussen, Martin

    of directed paths with given end points in a pre-cubical complex as the nerve of a particular category. The paper generalizes the results from Raussen [19, 18] in which we had to assume that the HDA in question arises from a semaphore model. In particular, important for applications, it allows for models...

  5. LP II--A GOAL PROGRAMMING MODEL FOR MEDIA.

    Science.gov (United States)

    CHARNES, A.; AND OTHERS

    A GOAL PROGRAMING MODEL FOR SELECTING MEDIA IS PRESENTED WHICH ALTERS THE OBJECTIVE AND EXTENDS PREVIOUS MEDIA MODELS BY ACCOUNTING FOR CUMULATIVE DUPLICATING AUDIENCES OVER A VARIETY OF TIME PERIODS. THIS PERMITS DETAILED CONTROL OF THE DISTRIBUTION OF MESSAGE FREQUENCIES DIRECTED AT EACH OF NUMEROUS MARKETING TARGETS OVER A SEQUENCE OF…

  6. Some Sensitivity Studies of Chemical Transport Simulated in Models of the Soil-Plant-Litter System

    Energy Technology Data Exchange (ETDEWEB)

    Begovich, C.L.

    2002-10-28

    Fifteen parameters in a set of five coupled models describing carbon, water, and chemical dynamics in the soil-plant-litter system were varied in a sensitivity analysis of model response. Results are presented for chemical distribution in the components of soil, plants, and litter along with selected responses of biomass, internal chemical transport (xylem and phloem pathways), and chemical uptake. Response and sensitivity coefficients are presented for up to 102 model outputs in an appendix. Two soil properties (chemical distribution coefficient and chemical solubility) and three plant properties (leaf chemical permeability, cuticle thickness, and root chemical conductivity) had the greatest influence on chemical transport in the soil-plant-litter system under the conditions examined. Pollutant gas uptake (SO{sub 2}) increased with change in plant properties that increased plant growth. Heavy metal dynamics in litter responded to plant properties (phloem resistance, respiration characteristics) which induced changes in the chemical cycling to the litter system. Some of the SO{sub 2} and heavy metal responses were not expected but became apparent through the modeling analysis.

  7. Modeling strength loss in wood by chemical composition. Part I, An individual component model for southern pine

    Science.gov (United States)

    J. E. Winandy; P. K. Lebow

    2001-01-01

    In this study, we develop models for predicting loss in bending strength of clear, straight-grained pine from changes in chemical composition. Although significant work needs to be done before truly universal predictive models are developed, a quantitative fundamental relationship between changes in chemical composition and strength loss for pine was demonstrated. In...

  8. Validation of the CAR II model for Flanders, Belgium; Validatie van het model CAR II voor Vlaanderen

    Energy Technology Data Exchange (ETDEWEB)

    Marien, S.; Celis, D.; Roekens, E.

    2013-04-15

    In Flanders, Belgium, the CAR model (Calculation of Air pollution from Road traffic) for air quality along urban roads was recently extensively validated for NO2. More clarity has been gained about the quality and accuracy of this model [Dutch] In Vlaanderen is het CAR-model (Calculation of Air pollution from Road traffic) voor de luchtkwaliteit langs binnenstedelijke wegen onlangs uitvoerig gevalideerd voor NO2. Er is nu meer duidelijkheid over de kwaliteit en nauwkeurigheid van dit model.

  9. [Collaboration among health professionals (II). Usefulness of a model].

    Science.gov (United States)

    D'Amour, Danielle; San Martín Rodríguez, Leticia

    2006-09-01

    This second article provides a model which helps one to better understand the process of collaboration by interprofessional teams and makes it possible to evaluate the quality of the aforementioned collaboration. To this end, the authors first present a structural model of inter-professional collaboration followed by a typology of collaboration which is derived from the functionality of said model. This model is composed by four interrelated dimensions; the functionality of these has given rise to a typology of collaboration at three intensities: in action, in construction and collaboration during inertia. The model and the typology constitute a useful tool for managers and for health professionals since they help to better understand, manage and develop collaboration among the distinct professionals inside of the same organization as among those who belong to distinct organizations.

  10. The method of modelling of relationships between hardenability and chemical composition of the constructional alloy steels

    International Nuclear Information System (INIS)

    Dobrzanski, L.A.; Sitek, W.

    1998-01-01

    Basing on the experimental results of the hardenability investigations, which employed Jominy method, the model of the neural networks was developed and fully verified experimentally. The model makes it possible to obtain Jominy hardenability curves basing on the steel chemical composition. The model of neural networks, making it possible to design the steel chemical composition, basing on the known Jominy hardenability curve shape, was developed also and fully verified numerically. The practical usability of the models developed is presented. (author)

  11. A review of models for near-field exposure pathways of chemicals in consumer products

    DEFF Research Database (Denmark)

    Huang, Lei; Ernstoff, Alexi; Fantke, Peter

    2017-01-01

    able to quantify the multiple transfers of chemicals from products used near-field to humans. The present review therefore aims at an in-depth overview of modeling approaches for near-field chemical release and human exposure pathways associated with consumer products. It focuses on lower......-tier, mechanistic models suitable for life cycle assessments (LCA), chemical alternative assessment (CAA) and high-throughput screening risk assessment (HTS). Chemicals in a product enter the near-field via a defined “compartment of entry”, are transformed or transferred to adjacent compartments, and eventually end......Exposure to chemicals in consumer products has been gaining increasing attention, with multiple studies showing that near-field exposures from products is high compared to far-field exposures. Regarding the numerous chemical-product combinations, there is a need for an overarching review of models...

  12. Carbonate-mediated Fe(II) oxidation in the air-cathode fuel cell: a kinetic model in terms of Fe(II) speciation.

    Science.gov (United States)

    Song, Wei; Zhai, Lin-Feng; Cui, Yu-Zhi; Sun, Min; Jiang, Yuan

    2013-06-06

    Due to the high redox activity of Fe(II) and its abundance in natural waters, the electro-oxidation of Fe(II) can be found in many air-cathode fuel cell systems, such as acid mine drainage fuel cells and sediment microbial fuel cells. To deeply understand these iron-related systems, it is essential to elucidate the kinetics and mechanisms involved in the electro-oxidation of Fe(II). This work aims to develop a kinetic model that adequately describes the electro-oxidation process of Fe(II) in air-cathode fuel cells. The speciation of Fe(II) is incorporated into the model, and contributions of individual Fe(II) species to the overall Fe(II) oxidation rate are quantitatively evaluated. The results show that the kinetic model can accurately predict the electro-oxidation rate of Fe(II) in air-cathode fuel cells. FeCO3, Fe(OH)2, and Fe(CO3)2(2-) are the most important species determining the electro-oxidation kinetics of Fe(II). The Fe(II) oxidation rate is primarily controlled by the oxidation of FeCO3 species at low pH, whereas at high pH Fe(OH)2 and Fe(CO3)2(2-) are the dominant species. Solution pH, carbonate concentration, and solution salinity are able to influence the electro-oxidation kinetics of Fe(II) through changing both distribution and kinetic activity of Fe(II) species.

  13. Origin and structures of solar eruptions II: Magnetic modeling

    Science.gov (United States)

    Guo, Yang; Cheng, Xin; Ding, MingDe

    2017-07-01

    The topology and dynamics of the three-dimensional magnetic field in the solar atmosphere govern various solar eruptive phenomena and activities, such as flares, coronal mass ejections, and filaments/prominences. We have to observe and model the vector magnetic field to understand the structures and physical mechanisms of these solar activities. Vector magnetic fields on the photosphere are routinely observed via the polarized light, and inferred with the inversion of Stokes profiles. To analyze these vector magnetic fields, we need first to remove the 180° ambiguity of the transverse components and correct the projection effect. Then, the vector magnetic field can be served as the boundary conditions for a force-free field modeling after a proper preprocessing. The photospheric velocity field can also be derived from a time sequence of vector magnetic fields. Three-dimensional magnetic field could be derived and studied with theoretical force-free field models, numerical nonlinear force-free field models, magnetohydrostatic models, and magnetohydrodynamic models. Magnetic energy can be computed with three-dimensional magnetic field models or a time series of vector magnetic field. The magnetic topology is analyzed by pinpointing the positions of magnetic null points, bald patches, and quasi-separatrix layers. As a well conserved physical quantity, magnetic helicity can be computed with various methods, such as the finite volume method, discrete flux tube method, and helicity flux integration method. This quantity serves as a promising parameter characterizing the activity level of solar active regions.

  14. Conceptual Modeling in the Time of the Revolution: Part II

    Science.gov (United States)

    Mylopoulos, John

    Conceptual Modeling was a marginal research topic at the very fringes of Computer Science in the 60s and 70s, when the discipline was dominated by topics focusing on programs, systems and hardware architectures. Over the years, however, the field has moved to centre stage and has come to claim a central role both in Computer Science research and practice in diverse areas, such as Software Engineering, Databases, Information Systems, the Semantic Web, Business Process Management, Service-Oriented Computing, Multi-Agent Systems, Knowledge Management, and more. The transformation was greatly aided by the adoption of standards in modeling languages (e.g., UML), and model-based methodologies (e.g., Model-Driven Architectures) by the Object Management Group (OMG) and other standards organizations. We briefly review the history of the field over the past 40 years, focusing on the evolution of key ideas. We then note some open challenges and report on-going research, covering topics such as the representation of variability in conceptual models, capturing model intentions, and models of laws.

  15. Measurement and modeling of advanced coal conversion processes, Volume II

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-06-01

    A two dimensional, steady-state model for describing a variety of reactive and nonreactive flows, including pulverized coal combustion and gasification, is presented. The model, referred to as 93-PCGC-2 is applicable to cylindrical, axi-symmetric systems. Turbulence is accounted for in both the fluid mechanics equations and the combustion scheme. Radiation from gases, walls, and particles is taken into account using a discrete ordinates method. The particle phase is modeled in a lagrangian framework, such that mean paths of particle groups are followed. A new coal-general devolatilization submodel (FG-DVC) with coal swelling and char reactivity submodels has been added.

  16. Adsorption of aqueous Cd(II) and Pb(II) on activated carbon nanopores prepared by chemical activation of doum palm shell

    OpenAIRE

    Gaya, Umar Ibrahim; Otene, Emmanuel; Abdullah, Abdul Halim

    2015-01-01

    Non-uniformly sized activated carbons were derived from doum palm shell, a new precursor, by carbonization in air and activation using KOH, NaOH and ZnCl2. The activated carbon fibres were characterised by X-ray diffraction, N2 adsorption–desorption, scanning electron microscopy, particle size analysis and evaluated for Cd(II) and Pb(II) removal. The 40–50 nm size, less graphitic, mesoporous NaOH activated carbon yielded high adsorption efficiency, pointing largely to the influence surface ar...

  17. Chemical abundances of 1111 FGK stars from the HARPS GTO planet search program. II. Cu, Zn, Sr, Y, Zr, Ba, Ce, Nd, and Eu

    Science.gov (United States)

    Delgado Mena, E.; Tsantaki, M.; Adibekyan, V. Zh.; Sousa, S. G.; Santos, N. C.; González Hernández, J. I.; Israelian, G.

    2017-10-01

    Aims: To understand the formation and evolution of the different stellar populations within our Galaxy it is essential to combine detailed kinematical and chemical information for large samples of stars. The aim of this work is to explore the chemical abundances of neutron capture elements which are a product of different nucleosynthesis processes taking place in diverse objects in the Galaxy, such as massive stars, asymptotic giant branch (AGB) stars and supernovae (SNe) explosions. Methods: We derive chemical abundances of Cu, Zn, Sr, Y, Zr, Ba, Ce, Nd, and Eu for a large sample of more than 1000 FGK dwarf stars with high-resolution (R 115 000) and high-quality spectra from the HARPS-GTO program. The abundances are derived by a standard local thermodynamic equilibrium (LTE) analysis using measured equivalent widths (EWs) injected to the code MOOG and a grid of Kurucz ATLAS9 atmospheres. Results: We find that thick disc stars are chemically disjunct for Zn and Eu and also show on average higher Zr but lower Ba and Y than the thin disc stars. We also discovered that the previously identified high-α metal-rich population is also enhanced in Cu, Zn, Nd, and Eu with respect to the thin disc but presents lower Ba and Y abundances on average, following the trend of thick disc stars towards higher metallities and further supporting the different chemical composition of this population. By making a qualitative comparison of O (pure α), Mg, Eu (pure r-process), and s-process elements we can distinguish between the contribution of the more massive stars (SNe II for α and r-process elements) and the lower mass stars (AGBs) whose contribution to the enrichment of the Galaxy is delayed, due to their longer lifetimes. The ratio of heavy-s to light-s elements of thin disc stars presents the expected behaviour (increasing towards lower metallicities) and can be explained by a major contribution of low-mass AGB stars for s-process production at disc metallicities. However, the

  18. Chemical structures and theoretical models of lean premixed ...

    African Journals Online (AJOL)

    To better understand the chemistry involved in the lean-fuel combustion, the chemical structure of lean premixed propene-oxygen-nitrogen flames stabilized on a flat-flame burner at atmospheric pressure was determined experimentally. The species mole fraction profiles were also computed by the Premix code and three ...

  19. Characterization of the pharmacokinetics of gasoline using PBPK modeling with a complex mixtures chemical lumping approach.

    Science.gov (United States)

    Dennison, James E; Andersen, Melvin E; Yang, Raymond S H

    2003-09-01

    Gasoline consists of a few toxicologically significant components and a large number of other hydrocarbons in a complex mixture. By using an integrated, physiologically based pharmacokinetic (PBPK) modeling and lumping approach, we have developed a method for characterizing the pharmacokinetics (PKs) of gasoline in rats. The PBPK model tracks selected target components (benzene, toluene, ethylbenzene, o-xylene [BTEX], and n-hexane) and a lumped chemical group representing all nontarget components, with competitive metabolic inhibition between all target compounds and the lumped chemical. PK data was acquired by performing gas uptake PK studies with male F344 rats in a closed chamber. Chamber air samples were analyzed every 10-20 min by gas chromatography/flame ionization detection and all nontarget chemicals were co-integrated. A four-compartment PBPK model with metabolic interactions was constructed using the BTEX, n-hexane, and lumped chemical data. Target chemical kinetic parameters were refined by studies with either the single chemical alone or with all five chemicals together. o-Xylene, at high concentrations, decreased alveolar ventilation, consistent with respiratory irritation. A six-chemical interaction model with the lumped chemical group was used to estimate lumped chemical partitioning and metabolic parameters for a winter blend of gasoline with methyl t-butyl ether and a summer blend without any oxygenate. Computer simulation results from this model matched well with experimental data from single chemical, five-chemical mixture, and the two blends of gasoline. The PBPK model analysis indicated that metabolism of individual components was inhibited up to 27% during the 6-h gas uptake experiments of gasoline exposures.

  20. Integrated Visualization Environment for Science Mission Modeling, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA is emphasizing the use of larger, more integrated models in conjunction with systems engineering tools and decision support systems. These tools place a...

  1. Supersymmetric standard model from the heterotic string (II)

    International Nuclear Information System (INIS)

    Buchmueller, W.; Hamaguchi, K.; Tokyo Univ.; Lebedev, O.; Ratz, M.

    2006-06-01

    We describe in detail a Z 6 orbifold compactification of the heterotic E 8 x E 8 string which leads to the (supersymmetric) standard model gauge group and matter content. The quarks and leptons appear as three 16-plets of SO(10), two of which are localized at fixed points with local SO(10) symmetry. The model has supersymmetric vacua without exotics at low energies and is consistent with gauge coupling unification. Supersymmetry can be broken via gaugino condensation in the hidden sector. The model has large vacuum degeneracy. Certain vacua with approximate B-L symmetry have attractive phenomenological features. The top quark Yukawa coupling arises from gauge interactions and is of the order of the gauge couplings. The other Yukawa couplings are suppressed by powers of standard model singlet fields, similarly to the Froggatt-Nielsen mechanism. (Orig.)

  2. Physics-Based Pneumatic Hammer Instability Model, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — The objective of this project is to develop a physics-based pneumatic hammer instability model that accurately predicts the stability of hydrostatic bearings...

  3. Fixed site neutralization model programmer's manual. Volume II

    International Nuclear Information System (INIS)

    Engi, D.; Chapman, L.D.; Judnick, W.; Blum, R.; Broegler, L.; Lenz, J.; Weinthraub, A.; Ballard, D.

    1979-12-01

    This report relates to protection of nuclear materials at nuclear facilities. This volume presents the source listings for the Fixed Site Neutralization Model and its supporting modules, the Plex Preprocessor and the Data Preprocessor

  4. Chemically modified activated carbon with 1-acylthiosemicarbazide for selective solid-phase extraction and preconcentration of trace Cu(II), Hg(II) and Pb(II) from water samples.

    Science.gov (United States)

    Gao, Ru; Hu, Zheng; Chang, Xijun; He, Qun; Zhang, Lijun; Tu, Zhifeng; Shi, Jianping

    2009-12-15

    A new sorbent 1-acylthiosemicarbazide-modified activated carbon (AC-ATSC) was prepared as a solid-phase extractant and applied for removing of trace Cu(II), Hg(II) and Pb(II) prior to their determination by inductively coupled plasma optical emission spectrometry (ICP-OES). The separation/preconcentration conditions of analytes were investigated, including effects of pH, the shaking time, the sample flow rate and volume, the elution condition and the interfering ions. At pH 3, the maximum static adsorption capacity of Cu(II), Hg(II) and Pb(II) onto the AC-ATSC were 78.20, 67.80 and 48.56 mg g(-1), respectively. The adsorbed metal ions were quantitatively eluted by 3.0 mL of 2% CS(NH2)2 and 2.0 mol L(-1) HCl solution. Common coexisting ions did not interfere with the separation. According to the definition of IUPAC, the detection limits (3sigma) of this method for Cu(II), Hg(II) and Pb(II) were 0.20, 0.12 and 0.45 ng mL(-1), respectively. The relative standard deviation under optimum conditions is less than 4.0% (n=8). The prepared sorbent was applied for the preconcentration of trace Cu(II), Hg(II) and Pb(II) in certified and water samples with satisfactory results.

  5. Artificial neural network (ANN) approach for modeling Zn(II) adsorption in batch process

    Energy Technology Data Exchange (ETDEWEB)

    Yildiz, Sayiter [Engineering Faculty, Cumhuriyet University, Sivas (Turkmenistan)

    2017-09-15

    Artificial neural networks (ANN) were applied to predict adsorption efficiency of peanut shells for the removal of Zn(II) ions from aqueous solutions. Effects of initial pH, Zn(II) concentrations, temperature, contact duration and adsorbent dosage were determined in batch experiments. The sorption capacities of the sorbents were predicted with the aid of equilibrium and kinetic models. The Zn(II) ions adsorption onto peanut shell was better defined by the pseudo-second-order kinetic model, for both initial pH, and temperature. The highest R{sup 2} value in isotherm studies was obtained from Freundlich isotherm for the inlet concentration and from Temkin isotherm for the sorbent amount. The high R{sup 2} values prove that modeling the adsorption process with ANN is a satisfactory approach. The experimental results and the predicted results by the model with the ANN were found to be highly compatible with each other.

  6. Artificial neural network (ANN) approach for modeling Zn(II) adsorption in batch process

    International Nuclear Information System (INIS)

    Yildiz, Sayiter

    2017-01-01

    Artificial neural networks (ANN) were applied to predict adsorption efficiency of peanut shells for the removal of Zn(II) ions from aqueous solutions. Effects of initial pH, Zn(II) concentrations, temperature, contact duration and adsorbent dosage were determined in batch experiments. The sorption capacities of the sorbents were predicted with the aid of equilibrium and kinetic models. The Zn(II) ions adsorption onto peanut shell was better defined by the pseudo-second-order kinetic model, for both initial pH, and temperature. The highest R"2 value in isotherm studies was obtained from Freundlich isotherm for the inlet concentration and from Temkin isotherm for the sorbent amount. The high R"2 values prove that modeling the adsorption process with ANN is a satisfactory approach. The experimental results and the predicted results by the model with the ANN were found to be highly compatible with each other.

  7. A detailed chemical kinetic model for pyrolysis of the lignin model compound chroman

    Directory of Open Access Journals (Sweden)

    James Bland

    2013-12-01

    Full Text Available The pyrolysis of woody biomass, including the lignin component, is emerging as a potential technology for the production of renewable fuels and commodity chemicals. Here we describe the construction and implementation of an elementary chemical kinetic model for pyrolysis of the lignin model compound chroman and its reaction intermediate ortho-quinone methide (o-QM. The model is developed using both experimental and theoretical data, and represents a hybrid approach to kinetic modeling that has the potential to provide molecular level insight into reaction pathways and intermediates while accurately describing reaction rates and product formation. The kinetic model developed here can replicate all known aspects of chroman pyrolysis, and provides new information on elementary reaction steps. Chroman pyrolysis is found to proceed via an initial retro-Diels–Alder reaction to form o-QM + ethene (C2H4, followed by dissociation of o-QM to the C6H6 isomers benzene and fulvene (+ CO. At temperatures of around 1000–1200 K and above fulvene rapidly isomerizes to benzene, where an activation energy of around 270 kJ mol-1 is required to reproduce experimental observations. A new G3SX level energy surface for the isomerization of fulvene to benzene supports this result. Our modeling also suggests that thermal decomposition of fulvene may be important at around 950 K and above. This study demonstrates that theoretical protocols can provide a significant contribution to the development of kinetic models for biomass pyrolysis by elucidating reaction mechanisms, intermediates, and products, and also by supplying realistic rate coefficients and thermochemical properties.

  8. Emissions model of waste treatment operations at the Idaho Chemical Processing Plant

    International Nuclear Information System (INIS)

    Schindler, R.E.

    1995-03-01

    An integrated model of the waste treatment systems at the Idaho Chemical Processing Plant (ICPP) was developed using a commercially-available process simulation software (ASPEN Plus) to calculate atmospheric emissions of hazardous chemicals for use in an application for an environmental permit to operate (PTO). The processes covered by the model are the Process Equipment Waste evaporator, High Level Liquid Waste evaporator, New Waste Calcining Facility and Liquid Effluent Treatment and Disposal facility. The processes are described along with the model and its assumptions. The model calculates emissions of NO x , CO, volatile acids, hazardous metals, and organic chemicals. Some calculated relative emissions are summarized and insights on building simulations are discussed

  9. Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.

    Science.gov (United States)

    Murrell, Daniel S; Cortes-Ciriano, Isidro; van Westen, Gerard J P; Stott, Ian P; Bender, Andreas; Malliavin, Thérèse E; Glen, Robert C

    2015-01-01

    In silico predictive models have proved to be valuable for the optimisation of compound potency, selectivity and safety profiles in the drug discovery process. camb is an R package that provides an environment for the rapid generation of quantitative Structure-Property and Structure-Activity models for small molecules (including QSAR, QSPR, QSAM, PCM) and is aimed at both advanced and beginner R users. camb's capabilities include the standardisation of chemical structure representation, computation of 905 one-dimensional and 14 fingerprint type descriptors for small molecules, 8 types of amino acid descriptors, 13 whole protein sequence descriptors, filtering methods for feature selection, generation of predictive models (using an interface to the R package caret), as well as techniques to create model ensembles using techniques from the R package caretEnsemble). Results can be visualised through high-quality, customisable plots (R package ggplot2). Overall, camb constitutes an open-source framework to perform the following steps: (1) compound standardisation, (2) molecular and protein descriptor calculation, (3) descriptor pre-processing and model training, visualisation and validation, and (4) bioactivity/property prediction for new molecules. camb aims to speed model generation, in order to provide reproducibility and tests of robustness. QSPR and proteochemometric case studies are included which demonstrate camb's application.Graphical abstractFrom compounds and data to models: a complete model building workflow in one package.

  10. Programming Models for Three-Dimensional Hydrodynamics on the CM-5 (Part II)

    International Nuclear Information System (INIS)

    Amala, P.A.K.; Rodrigue, G.H.

    1994-01-01

    This is a two-part presentation of a timing study on the Thinking Machines CORP. CM-5 computer. Part II is given in this study and represents domain-decomposition and message-passing models. Part I described computational problems using a SIMD model and connection machine FORTRAN (CMF)

  11. Discriminating neutrino mass models using Type-II see-saw formula

    Indian Academy of Sciences (India)

    though a fuller analysis needs the full matrix form when all terms are present. This is followed by the normal hierarchical model (Type [III]) and inverted hierarchical model with opposite CP phase (Type [IIB]). γ ≃ 10−2 for both of them. Our main results on neutrino masses and mixings in Type-II see-saw formula are presented ...

  12. Shunted-Josephson-junction model. II. The nonautonomous case

    DEFF Research Database (Denmark)

    Belykh, V. N.; Pedersen, Niels Falsig; Sørensen, O. H.

    1977-01-01

    The shunted-Josephson-junction model with a monochromatic ac current drive is discussed employing the qualitative methods of the theory of nonlinear oscillations. As in the preceding paper dealing with the autonomous junction, the model includes a phase-dependent conductance and a shunt capacitance....... The mathematical discussion makes use of the phase-space representation of the solutions to the differential equation. The behavior of the trajectories in phase space is described for different characteristic regions in parameter space and the associated features of the junction IV curve to be expected are pointed...... out. The main objective is to provide a qualitative understanding of the junction behavior, to clarify which kinds of properties may be derived from the shunted-junction model, and to specify the relative arrangement of the important domains in the parameter-space decomposition....

  13. Production, decay, and mixing models of the iota meson. II

    International Nuclear Information System (INIS)

    Palmer, W.F.; Pinsky, S.S.

    1987-01-01

    A five-channel mixing model for the ground and radially excited isoscalar pseudoscalar states and a glueball is presented. The model extends previous work by including two-body unitary corrections, following the technique of Toernqvist. The unitary corrections include contributions from three classes of two-body intermediate states: pseudoscalar-vector, pseudoscalar-scalar, and vector-vector states. All necessary three-body couplings are extracted from decay data. The solution of the mixing model provides information about the bare mass of the glueball and the fundamental quark-glue coupling. The solution also gives the composition of the wave function of the physical states in terms of the bare quark and glue states. Finally, it is shown how the coupling constants extracted from decay data can be used to calculate the decay rates of the five physical states to all two-body channels

  14. Horns Rev II, 2D-Model Tests

    DEFF Research Database (Denmark)

    Andersen, Thomas Lykke; Frigaard, Peter

    This report present the results of 2D physical model tests carried out in the shallow wave flume at Dept. of Civil Engineering, Aalborg University (AAU). The objective of the tests was: To investigate the combined influence of the pile diameter to water depth ratio and the wave height to water...... depth ratio on wave run-up of piles. The measurements should be used to design access platforms on piles. The Model tests include: Calibration of regular and irregular sea states at the location of the pile (without structure in place). Measurement of wave run-up for the calibrated sea states...... on the front side of the pile (0 to 90 degrees). These tests have been conducted at Aalborg University from 9. October, 2006 to 8. November, 2006. Unless otherwise mentioned, all values given in this report are in model scale....

  15. GSTARS computer models and their applications, Part II: Applications

    Science.gov (United States)

    Simoes, F.J.M.; Yang, C.T.

    2008-01-01

    In part 1 of this two-paper series, a brief summary of the basic concepts and theories used in developing the Generalized Stream Tube model for Alluvial River Simulation (GSTARS) computer models was presented. Part 2 provides examples that illustrate some of the capabilities of the GSTARS models and how they can be applied to solve a wide range of river and reservoir sedimentation problems. Laboratory and field case studies are used and the examples show representative applications of the earlier and of the more recent versions of GSTARS. Some of the more recent capabilities implemented in GSTARS3, one of the latest versions of the series, are also discussed here with more detail. ?? 2008 International Research and Training Centre on Erosion and Sedimentation and the World Association for Sedimentation and Erosion Research.

  16. Modeling of pheromone communication system of forest Lepidopterous insects. II. Model of female searching by male

    Directory of Open Access Journals (Sweden)

    A. V. Kovalev

    2015-06-01

    Full Text Available We propose an agent­based simulation model search. This model allows us to evaluate the effectiveness of different males­females pheromone search strategies for Lepidoptera. In the model, we consider the simplest case of the search, when the pheromone has only one chemical component. It is assumed that the insects are able to detect the pheromone molecules and the sensory cells generate action potentials in contact with the pheromone for some time. Thereafter pheromone molecule is inactivated. This behavior can be regarded as a memory of individual. Proportion of individuals who have reached the source is selected as an integral indicator of the search efficiency. To evaluate the effectiveness, numeric experiments were performed in different conditions: random walk, search algorithm without memory, and algorithm with memory and return mechanism. The resulting effectiveness of source localization by insects for flight in turbulent flows is ~ 70 %, which corresponds to experiments with live specimens in literature. In this case, proposed pheromone search algorithm is quite simple, which makes it biologically correct. Conducted modeling calculations can be the starting point for planning of field observations and pest monitoring systems using pheromone traps.

  17. Development of a global 1-D chemically radiatively coupled model and an introduction to the development of a chemically coupled General Circulation Model

    International Nuclear Information System (INIS)

    Akiyoshi, H.

    1997-01-01

    A global one-dimensional, chemically and radiatively coupled model has been developed. The basic concept of the coupled model, definition of globally averaged zenith angles, the formulation of the model chemistry, radiation, the coupled processes, and profiles and diurnal variations of temperature and chemical species at a normal steady state are presented. Furthermore, a suddenly doubled CO 2 experiment and a Pinatubo aerosol increase experiment were performed with the model. The time scales of variations in ozone and temperature in the lower stratosphere of the coupled system in the doubled CO 2 experiment was long, due to a feedback process among ultra violet radiation, O(1D), NO y , NO x , and O 3 . From the Pinatubo aerosol experiment, a delay of maximum ozone decrease from the maximum aerosol loading is shown and discussed. Developments of 3-D chemical models with coupled processes are briefly described, and the ozone distribution from the first version of the 3-D model are presented. Chemical model development in National Institute for Environmental Studies (NIES) are briefly described. (author)

  18. Cholesterol photo-oxidation: A chemical reaction network for kinetic modeling.

    Science.gov (United States)

    Barnaba, Carlo; Rodríguez-Estrada, Maria Teresa; Lercker, Giovanni; García, Hugo Sergio; Medina-Meza, Ilce Gabriela

    2016-12-01

    In this work we studied the effect of polyunsaturated fatty acids (PUFAs) methyl esters on cholesterol photo-induced oxidation. The oxidative routes were modeled with a chemical reaction network (CRN), which represents the first application of CRN to the oxidative degradation of a food-related lipid matrix. Docosahexaenoic acid (DHA, T-I), eicosapentaenoic acid (EPA, T-II) and a mixture of both (T-III) were added to cholesterol using hematoporphyrin as sensitizer, and were exposed to a fluorescent lamp for 48h. High amounts of Type I cholesterol oxidation products (COPs) were recovered (epimers 7α- and 7β-OH, 7-keto and 25-OH), as well as 5β,6β-epoxy. Fitting the experimental data with the CRN allowed characterizing the associated kinetics. DHA and EPA exerted different effects on the oxidative process. DHA showed a protective effect to 7-hydroxy derivatives, whereas EPA enhanced side-chain oxidation and 7β-OH kinetic rates. The mixture of PUFAs increased the kinetic rates several fold, particularly for 25-OH. With respect to the control, the formation of β-epoxy was reduced, suggesting potential inhibition in the presence of PUFAs. Copyright © 2016 Elsevier Inc. All rights reserved.

  19. Contact Modelling in Resistance Welding, Part II: Experimental Validation

    DEFF Research Database (Denmark)

    Song, Quanfeng; Zhang, Wenqi; Bay, Niels

    2006-01-01

    Contact algorithms in resistance welding presented in the previous paper are experimentally validated in the present paper. In order to verify the mechanical contact algorithm, two types of experiments, i.e. sandwich upsetting of circular, cylindrical specimens and compression tests of discs...... with a solid ring projection towards a flat ring, are carried out at room temperature. The complete algorithm, involving not only the mechanical model but also the thermal and electrical models, is validated by projection welding experiments. The experimental results are in satisfactory agreement...

  20. The Adsorption of Cd(II) on Manganese Oxide Investigated by Batch and Modeling Techniques.

    Science.gov (United States)

    Huang, Xiaoming; Chen, Tianhu; Zou, Xuehua; Zhu, Mulan; Chen, Dong; Pan, Min

    2017-09-28

    Manganese (Mn) oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II) on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II) concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R² > 0.999). The adsorption of Cd(II) on Mn oxide significantly decreased with increasing ionic strength at pH adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II) on Mn oxide at pH 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II) calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II) on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by ion exchange sites (X₂Cd) at low pH and inner-sphere surface complexation sites (SOCd⁺ and (SO)₂CdOH - species) at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water-mineral interface.

  1. The Adsorption of Cd(II) on Manganese Oxide Investigated by Batch and Modeling Techniques

    Science.gov (United States)

    Huang, Xiaoming; Chen, Tianhu; Zou, Xuehua; Zhu, Mulan; Chen, Dong

    2017-01-01

    Manganese (Mn) oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II) on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II) concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R2 > 0.999). The adsorption of Cd(II) on Mn oxide significantly decreased with increasing ionic strength at pH adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II) on Mn oxide at pH 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II) calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II) on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II) on Mn oxide can be satisfactorily simulated by ion exchange sites (X2Cd) at low pH and inner-sphere surface complexation sites (SOCd+ and (SO)2CdOH− species) at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water–mineral interface. PMID:28956849

  2. Homology modeling and docking of AahII-Nanobody complexes reveal the epitope binding site on AahII scorpion toxin.

    Science.gov (United States)

    Ksouri, Ayoub; Ghedira, Kais; Ben Abderrazek, Rahma; Shankar, B A Gowri; Benkahla, Alia; Bishop, Ozlem Tastan; Bouhaouala-Zahar, Balkiss

    2018-02-19

    Scorpion envenoming and its treatment is a public health problem in many parts of the world due to highly toxic venom polypeptides diffusing rapidly within the body of severely envenomed victims. Recently, 38 AahII-specific Nanobody sequences (Nbs) were retrieved from which the performance of NbAahII10 nanobody candidate, to neutralize the most poisonous venom compound namely AahII acting on sodium channels, was established. Herein, structural computational approach is conducted to elucidate the Nb-AahII interactions that support the biological characteristics, using Nb multiple sequence alignment (MSA) followed by modeling and molecular docking investigations (RosettaAntibody, ZDOCK software tools). Sequence and structural analysis showed two dissimilar residues of NbAahII10 CDR1 (Tyr27 and Tyr29) and an inserted polar residue Ser30 that appear to play an important role. Indeed, CDR3 region of NbAahII10 is characterized by a specific Met104 and two negatively charged residues Asp115 and Asp117. Complex dockings reveal that NbAahII17 and NbAahII38 share one common binding site on the surface of the AahII toxin divergent from the NbAahII10 one's. At least, a couple of NbAahII10 - AahII residue interactions (Gln38 - Asn44 and Arg62, His64, respectively) are mainly involved in the toxic AahII binding site. Altogether, this study gives valuable insights in the design and development of next generation of antivenom. Copyright © 2018 Elsevier Inc. All rights reserved.

  3. Open Business Models (Latin America) - Phase II | IDRC ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    English · Français ... Open business is a different way of doing business related to information, knowledge and culture, in which intellectual ... Open business models include, for example, making content or services available free of charge and ...

  4. Modeling multibody systems with uncertainties. Part II: Numerical applications

    International Nuclear Information System (INIS)

    Sandu, Corina; Sandu, Adrian; Ahmadian, Mehdi

    2006-01-01

    This study applies generalized polynomial chaos theory to model complex nonlinear multibody dynamic systems operating in the presence of parametric and external uncertainty. Theoretical and computational aspects of this methodology are discussed in the companion paper 'Modeling Multibody Dynamic Systems With Uncertainties. Part I: Theoretical and Computational Aspects .In this paper we illustrate the methodology on selected test cases. The combined effects of parametric and forcing uncertainties are studied for a quarter car model. The uncertainty distributions in the system response in both time and frequency domains are validated against Monte-Carlo simulations. Results indicate that polynomial chaos is more efficient than Monte Carlo and more accurate than statistical linearization. The results of the direct collocation approach are similar to the ones obtained with the Galerkin approach. A stochastic terrain model is constructed using a truncated Karhunen-Loeve expansion. The application of polynomial chaos to differential-algebraic systems is illustrated using the constrained pendulum problem. Limitations of the polynomial chaos approach are studied on two different test problems, one with multiple attractor points, and the second with a chaotic evolution and a nonlinear attractor set. The overall conclusion is that, despite its limitations, generalized polynomial chaos is a powerful approach for the simulation of multibody dynamic systems with uncertainties

  5. Modeling multibody systems with uncertainties. Part II: Numerical applications

    Energy Technology Data Exchange (ETDEWEB)

    Sandu, Corina, E-mail: csandu@vt.edu; Sandu, Adrian; Ahmadian, Mehdi [Virginia Polytechnic Institute and State University, Mechanical Engineering Department (United States)

    2006-04-15

    This study applies generalized polynomial chaos theory to model complex nonlinear multibody dynamic systems operating in the presence of parametric and external uncertainty. Theoretical and computational aspects of this methodology are discussed in the companion paper 'Modeling Multibody Dynamic Systems With Uncertainties. Part I: Theoretical and Computational Aspects .In this paper we illustrate the methodology on selected test cases. The combined effects of parametric and forcing uncertainties are studied for a quarter car model. The uncertainty distributions in the system response in both time and frequency domains are validated against Monte-Carlo simulations. Results indicate that polynomial chaos is more efficient than Monte Carlo and more accurate than statistical linearization. The results of the direct collocation approach are similar to the ones obtained with the Galerkin approach. A stochastic terrain model is constructed using a truncated Karhunen-Loeve expansion. The application of polynomial chaos to differential-algebraic systems is illustrated using the constrained pendulum problem. Limitations of the polynomial chaos approach are studied on two different test problems, one with multiple attractor points, and the second with a chaotic evolution and a nonlinear attractor set. The overall conclusion is that, despite its limitations, generalized polynomial chaos is a powerful approach for the simulation of multibody dynamic systems with uncertainties.

  6. Bianchi Type-II inflationary models with constant deceleration ...

    Indian Academy of Sciences (India)

    ginning of the 1980s, nowadays receives a great deal of attention. Guth [1] proposed inflationary model in the context of grand unified theory (GUT), which has been accepted soon as the ..... where m1(> 0) is a constant of integration and n = 3. .... interesting feature of the present solution is that it is possible to exit from expo-.

  7. Demonstrations in Solute Transport Using Dyes: Part II. Modeling.

    Science.gov (United States)

    Butters, Greg; Bandaranayake, Wije

    1993-01-01

    A solution of the convection-dispersion equation is used to describe the solute breakthrough curves generated in the demonstrations in the companion paper. Estimation of the best fit model parameters (solute velocity, dispersion, and retardation) is illustrated using the method of moments for an example data set. (Author/MDH)

  8. Multilayer piezoelectric transducer models combined with Field II

    DEFF Research Database (Denmark)

    Bæk, David; Willatzen, Morten; Jensen, Jørgen Arendt

    2012-01-01

    One-dimensional and three-dimensional axisymmetric transducer model have been compared to determine their feasibility to predict the volt-to-surface impulse response of a circular Pz27 piezoceramic disc. The ceramic is assumed mounted with silver electrodes, bounded at the outer circular boundary...

  9. PHYSICS OF ECLIPSING BINARIES. II. TOWARD THE INCREASED MODEL FIDELITY

    Energy Technology Data Exchange (ETDEWEB)

    Prša, A.; Conroy, K. E.; Horvat, M.; Kochoska, A.; Hambleton, K. M. [Villanova University, Dept. of Astrophysics and Planetary Sciences, 800 E Lancaster Avenue, Villanova PA 19085 (United States); Pablo, H. [Université de Montréal, Pavillon Roger-Gaudry, 2900, boul. Édouard-Montpetit Montréal QC H3T 1J4 (Canada); Bloemen, S. [Radboud University Nijmegen, Department of Astrophysics, IMAPP, P.O. Box 9010, 6500 GL, Nijmegen (Netherlands); Giammarco, J. [Eastern University, Dept. of Astronomy and Physics, 1300 Eagle Road, St. Davids, PA 19087 (United States); Degroote, P. [KU Leuven, Instituut voor Sterrenkunde, Celestijnenlaan 200D, B-3001 Heverlee (Belgium)

    2016-12-01

    The precision of photometric and spectroscopic observations has been systematically improved in the last decade, mostly thanks to space-borne photometric missions and ground-based spectrographs dedicated to finding exoplanets. The field of eclipsing binary stars strongly benefited from this development. Eclipsing binaries serve as critical tools for determining fundamental stellar properties (masses, radii, temperatures, and luminosities), yet the models are not capable of reproducing observed data well, either because of the missing physics or because of insufficient precision. This led to a predicament where radiative and dynamical effects, insofar buried in noise, started showing up routinely in the data, but were not accounted for in the models. PHOEBE (PHysics Of Eclipsing BinariEs; http://phoebe-project.org) is an open source modeling code for computing theoretical light and radial velocity curves that addresses both problems by incorporating missing physics and by increasing the computational fidelity. In particular, we discuss triangulation as a superior surface discretization algorithm, meshing of rotating single stars, light travel time effects, advanced phase computation, volume conservation in eccentric orbits, and improved computation of local intensity across the stellar surfaces that includes the photon-weighted mode, the enhanced limb darkening treatment, the better reflection treatment, and Doppler boosting. Here we present the concepts on which PHOEBE is built and proofs of concept that demonstrate the increased model fidelity.

  10. Storm Water Management Model Reference Manual Volume II – Hydraulics

    Science.gov (United States)

    SWMM is a dynamic rainfall-runoff simulation model used for single event or long-term (continuous) simulation of runoff quantity and quality from primarily urban areas. The runoff component of SWMM operates on a collection of subcatchment areas that receive precipitation and gene...

  11. PULSATING REVERSE DETONATION MODELS OF TYPE Ia SUPERNOVAE. II. EXPLOSION

    International Nuclear Information System (INIS)

    Bravo, Eduardo; Garcia-Senz, Domingo; Cabezon, Ruben M.; DomInguez, Inmaculada

    2009-01-01

    Observational evidences point to a common explosion mechanism of Type Ia supernovae based on a delayed detonation of a white dwarf (WD). However, all attempts to find a convincing ignition mechanism based on a delayed detonation in a destabilized, expanding, white dwarf have been elusive so far. One of the possibilities that has been invoked is that an inefficient deflagration leads to pulsation of a Chandrasekhar-mass WD, followed by formation of an accretion shock that confines a carbon-oxygen rich core, while transforming the kinetic energy of the collapsing halo into thermal energy of the core, until an inward moving detonation is formed. This chain of events has been termed Pulsating Reverse Detonation (PRD). In this work, we present three-dimensional numerical simulations of PRD models from the time of detonation initiation up to homologous expansion. Different models characterized by the amount of mass burned during the deflagration phase, M defl , give explosions spanning a range of kinetic energies, K ∼ (1.0-1.2) x 10 51 erg, and 56 Ni masses, M( 56 Ni) ∼ 0.6-0.8 M sun , which are compatible with what is expected for typical Type Ia supernovae. Spectra and light curves of angle-averaged spherically symmetric versions of the PRD models are discussed. Type Ia supernova spectra pose the most stringent requirements on PRD models.

  12. Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

    Science.gov (United States)

    Himo, Fahmi

    2017-05-24

    The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

  13. The use of mental models in chemical risk protection: developing a generic workplace methodology.

    Science.gov (United States)

    Cox, Patrick; Niewöhmer, Jörg; Pidgeon, Nick; Gerrard, Simon; Fischhoff, Baruch; Riley, Donna

    2003-04-01

    We adopted a comparative approach to evaluate and extend a generic methodology to analyze the different sets of beliefs held about chemical hazards in the workplace. Our study mapped existing knowledge structures about the risks associated with the use of perchloroethylene and rosin-based solder flux in differing workplaces. "Influence diagrams" were used to represent beliefs held by chemical experts; "user models" were developed from data elicited from open-ended interviews with the workplace users of the chemicals. The juxtaposition of expert and user understandings of chemical risks enabled us to identify knowledge gaps and misunderstandings and to reinforce appropriate sets of safety beliefs and behavior relevant to chemical risk communications. By designing safety information to be more relevant to the workplace context of users, we believe that employers and employees may gain improved knowledge about chemical hazards in the workplace, such that better chemical risk management, self-protection, and informed decision making develop over time.

  14. Optimizing the physical-chemical properties of carbon nanotubes (CNT) and graphene nanoplatelets (GNP) on Cu(II) adsorption.

    Science.gov (United States)

    Rosenzweig, Shirley; Sorial, George A; Sahle-Demessie, Endalkachew; McAvoy, Drew C

    2014-08-30

    Systematic experiments of copper adsorption on 10 different commercially available nanomaterials were studied for the influence of physical-chemical properties and their interactions. Design of experiment and response surface methodology was used to develop a polynomial model to predict maximum copper adsorption (initial concentration, Co=10mg/L) per mass of nanomaterial, qe, using multivariable regression and maximum R-square criterion. The best subsets of properties to predict qe in order of significant contribution to the model were: bulk density, ID, mesopore volume, tube length, pore size, zeta-charge, specific surface area and OD. The highest experimental qe observed was for an alcohol-functionalized MWCNT (16.7mg/g) with relative high bulk density (0.48g/cm(3)), ID (2-5nm), 10-30μm long and ODGraphene nanoplatelets (GNP) showed poor adsorptive capacity associated to stacked-nanoplatelets, but good colloidal stability due to high functionalized surface. Good adsorption results for pristine SWCNT indicated that tubes with small diameter were more associated with good adsorption than functionalized surface. XPS and ICP analysis explored surface chemistry and purity, but pHpzc and zeta-charge were ultimately applied to indicate the degree of functionalization. Optimum CNT were identified in the scatter plot, but actual manufacturing processes introduced size and shape variations which interfered with final property results. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling.

    Science.gov (United States)

    van Westen, Gerard J P; Bender, Andreas; Overington, John P

    2014-10-01

    Resistance to pesticides is an increasing problem in agriculture. Despite practices such as phased use and cycling of 'orthogonally resistant' agents, resistance remains a major risk to national and global food security. To combat this problem, there is a need for both new approaches for pesticide design, as well as for novel chemical entities themselves. As summarized in this opinion article, a technique termed 'proteochemometric modelling' (PCM), from the field of chemoinformatics, could aid in the quantification and prediction of resistance that acts via point mutations in the target proteins of an agent. The technique combines information from both the chemical and biological domain to generate bioactivity models across large numbers of ligands as well as protein targets. PCM has previously been validated in prospective, experimental work in the medicinal chemistry area, and it draws on the growing amount of bioactivity information available in the public domain. Here, two potential applications of proteochemometric modelling to agrochemical data are described, based on previously published examples from the medicinal chemistry literature.

  16. Manganese (II) induces chemical hypoxia by inhibiting HIF-prolyl hydroxylase: Implication in manganese-induced pulmonary inflammation

    International Nuclear Information System (INIS)

    Han, Jeongoh; Lee, Jong-Suk; Choi, Daekyu; Lee, Youna; Hong, Sungchae; Choi, Jungyun; Han, Songyi; Ko, Yujin; Kim, Jung-Ae; Mi Kim, Young; Jung, Yunjin

    2009-01-01

    Manganese (II), a transition metal, causes pulmonary inflammation upon environmental or occupational inhalation in excess. We investigated a potential molecular mechanism underlying manganese-induced pulmonary inflammation. Manganese (II) delayed HIF-1α protein disappearance, which occurred by inhibiting HIF-prolyl hydroxylase (HPH), the key enzyme for HIF-1α hydroxylation and subsequent von Hippel-Lindau(VHL)-dependent HIF-1α degradation. HPH inhibition by manganese (II) was neutralized significantly by elevated dose of iron. Consistent with this, the induction of cellular HIF-1α protein by manganese (II) was abolished by pretreatment with iron. Manganese (II) induced the HIF-1 target gene involved in pulmonary inflammation, vascular endothelial growth factor (VEGF), in lung carcinoma cell lines. The induction of VEGF was dependent on HIF-1. Manganese-induced VEGF promoted tube formation of HUVEC. Taken together, these data suggest that HIF-1 may be a potential mediator of manganese-induced pulmonary inflammation

  17. Using non-invasive molecular spectroscopic techniques to detect unique aspects of protein Amide functional groups and chemical properties of modeled forage from different sourced-origins.

    Science.gov (United States)

    Ji, Cuiying; Zhang, Xuewei; Yu, Peiqiang

    2016-03-05

    The non-invasive molecular spectroscopic technique-FT/IR is capable to detect the molecular structure spectral features that are associated with biological, nutritional and biodegradation functions. However, to date, few researches have been conducted to use these non-invasive molecular spectroscopic techniques to study forage internal protein structures associated with biodegradation and biological functions. The objectives of this study were to detect unique aspects and association of protein Amide functional groups in terms of protein Amide I and II spectral profiles and chemical properties in the alfalfa forage (Medicago sativa L.) from different sourced-origins. In this study, alfalfa hay with two different origins was used as modeled forage for molecular structure and chemical property study. In each forage origin, five to seven sources were analyzed. The molecular spectral profiles were determined using FT/IR non-invasive molecular spectroscopy. The parameters of protein spectral profiles included functional groups of Amide I, Amide II and Amide I to II ratio. The results show that the modeled forage Amide I and Amide II were centered at 1653 cm(-1) and 1545 cm(-1), respectively. The Amide I spectral height and area intensities were from 0.02 to 0.03 and 2.67 to 3.36 AI, respectively. The Amide II spectral height and area intensities were from 0.01 to 0.02 and 0.71 to 0.93 AI, respectively. The Amide I to II spectral peak height and area ratios were from 1.86 to 1.88 and 3.68 to 3.79, respectively. Our results show that the non-invasive molecular spectroscopic techniques are capable to detect forage internal protein structure features which are associated with forage chemical properties. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Modeling of chemical exergy of agricultural biomass using improved general regression neural network

    International Nuclear Information System (INIS)

    Huang, Y.W.; Chen, M.Q.; Li, Y.; Guo, J.

    2016-01-01

    A comprehensive evaluation for energy potential contained in agricultural biomass was a vital step for energy utilization of agricultural biomass. The chemical exergy of typical agricultural biomass was evaluated based on the second law of thermodynamics. The chemical exergy was significantly influenced by C and O elements rather than H element. The standard entropy of the samples also was examined based on their element compositions. Two predicted models of the chemical exergy were developed, which referred to a general regression neural network model based upon the element composition, and a linear model based upon the high heat value. An auto-refinement algorithm was firstly developed to improve the performance of regression neural network model. The developed general regression neural network model with K-fold cross-validation had a better ability for predicting the chemical exergy than the linear model, which had lower predicted errors (±1.5%). - Highlights: • Chemical exergies of agricultural biomass were evaluated based upon fifty samples. • Values for the standard entropy of agricultural biomass samples were calculated. • A linear relationship between chemical exergy and HHV of samples was detected. • An improved GRNN prediction model for the chemical exergy of biomass was developed.

  19. Solving seismological problems using sgraph program: II-waveform modeling

    International Nuclear Information System (INIS)

    Abdelwahed, Mohamed F.

    2012-01-01

    One of the seismological programs to manipulate seismic data is SGRAPH program. It consists of integrated tools to perform advanced seismological techniques. SGRAPH is considered a new system for maintaining and analyze seismic waveform data in a stand-alone Windows-based application that manipulate a wide range of data formats. SGRAPH was described in detail in the first part of this paper. In this part, I discuss the advanced techniques including in the program and its applications in seismology. Because of the numerous tools included in the program, only SGRAPH is sufficient to perform the basic waveform analysis and to solve advanced seismological problems. In the first part of this paper, the application of the source parameters estimation and hypocentral location was given. Here, I discuss SGRAPH waveform modeling tools. This paper exhibits examples of how to apply the SGRAPH tools to perform waveform modeling for estimating the focal mechanism and crustal structure of local earthquakes.

  20. Unified model of current-hadronic interactions. II

    International Nuclear Information System (INIS)

    Moffat, J.W.; Wright, A.C.D.

    1975-01-01

    An analytic model of current-hadronic interactions is used to make predictions which are compared with recent data for vector-meson electroproduction and for the spin density matrix of photoproduced rho 0 mesons. The rho 0 and ω electroproduction cross sections are predicted to behave differently as the mass of the virtual photon varies; the diffraction peak broadens with increasing -q 2 at fixed ν and narrows with increasing energy. The predicted rho 0 density matrix elements do not possess the approximate s-channel helicity conservation seen experimentally. The model is continued to the inclusive electron-positron annihilation region, where parameter-free predictions are given for the inclusive prosess e + + e - → p + hadrons. The annihilation structure functions are found to have nontrivial scale-invariance limits. By using total cross-section data for e + e - annihilation into hardrons, we predict the mean multiplicity for the production of nucleons

  1. MODELING OF TARGETED DRUG DELIVERY PART II. MULTIPLE DRUG ADMINISTRATION

    Directory of Open Access Journals (Sweden)

    A. V. Zaborovskiy

    2017-01-01

    Full Text Available In oncology practice, despite significant advances in early cancer detection, surgery, radiotherapy, laser therapy, targeted therapy, etc., chemotherapy is unlikely to lose its relevance in the near future. In this context, the development of new antitumor agents is one of the most important problems of cancer research. In spite of the importance of searching for new compounds with antitumor activity, the possibilities of the “old” agents have not been fully exhausted. Targeted delivery of antitumor agents can give them a “second life”. When developing new targeted drugs and their further introduction into clinical practice, the change in their pharmacodynamics and pharmacokinetics plays a special role. The paper describes a pharmacokinetic model of the targeted drug delivery. The conditions under which it is meaningful to search for a delivery vehicle for the active substance were described. Primary screening of antitumor agents was undertaken to modify them for the targeted delivery based on underlying assumptions of the model.

  2. Statistical models of a gas diffusion electrode: II. Current resistent

    Energy Technology Data Exchange (ETDEWEB)

    Proksch, D B; Winsel, O W

    1965-07-01

    The authors describe an apparatus for measuring the flow resistance of gas diffusion electrodes which is a mechanical analog of the Wheatstone bridge for measuring electric resistance. The flow resistance of a circular DSK electrode sheet, consisting of two covering layers and a working layer between them, was measured as a function of the gas pressure. While the pressure first was increased and then decreased, a hysteresis occurred, which is discussed and explained by a statistical model of a porous electrode.

  3. Physics Of Eclipsing Binaries. II. Towards the Increased Model Fidelity

    OpenAIRE

    Prša, Andrej; Conroy, Kyle E.; Horvat, Martin; Pablo, Herbert; Kochoska, Angela; Bloemen, Steven; Giammarco, Joseph; Hambleton, Kelly M.; Degroote, Pieter

    2016-01-01

    The precision of photometric and spectroscopic observations has been systematically improved in the last decade, mostly thanks to space-borne photometric missions and ground-based spectrographs dedicated to finding exoplanets. The field of eclipsing binary stars strongly benefited from this development. Eclipsing binaries serve as critical tools for determining fundamental stellar properties (masses, radii, temperatures and luminosities), yet the models are not capable of reproducing observed...

  4. A Data-Driven Sparse-Learning Approach to Model Reduction in Chemical Reaction Networks

    OpenAIRE

    Harirchi, Farshad; Khalil, Omar A.; Liu, Sijia; Elvati, Paolo; Violi, Angela; Hero, Alfred O.

    2017-01-01

    In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical reaction mechanism, which is relevant to chemical interaction network modeling. The problem of identifying influential reactions is first formulated as a mixed-integer quadratic program, and then a relaxation method is leveraged to reduce the computational comple...

  5. Horns Rev II, 2D-Model Tests

    DEFF Research Database (Denmark)

    Andersen, Thomas Lykke; Brorsen, Michael

    This report present the results of 2D physical model tests carried out in the shallow wave flume at Dept. of Civil Engineering, Aalborg University (AAU), Denmark. The starting point for the present report is the previously carried out run-up tests described in Lykke Andersen & Frigaard, 2006. The......-shaped access platforms on piles. The Model tests include mainly regular waves and a few irregular wave tests. These tests have been conducted at Aalborg University from 9. November, 2006 to 17. November, 2006.......This report present the results of 2D physical model tests carried out in the shallow wave flume at Dept. of Civil Engineering, Aalborg University (AAU), Denmark. The starting point for the present report is the previously carried out run-up tests described in Lykke Andersen & Frigaard, 2006....... The objective of the tests was to investigate the impact pressures generated on a horizontal platform and a cone platform for selected sea states calibrated by Lykke Andersen & Frigaard, 2006. The measurements should be used for assessment of slamming coefficients for the design of horizontal and cone...

  6. Slag Behavior in Gasifiers. Part II: Constitutive Modeling of Slag

    Energy Technology Data Exchange (ETDEWEB)

    Massoudi, Mehrdad [National Energy Technology Laboratory; Wang, Ping

    2013-02-07

    The viscosity of slag and the thermal conductivity of ash deposits are among two of the most important constitutive parameters that need to be studied. The accurate formulation or representations of the (transport) properties of coal present a special challenge of modeling efforts in computational fluid dynamics applications. Studies have indicated that slag viscosity must be within a certain range of temperatures for tapping and the membrane wall to be accessible, for example, between 1,300 °C and 1,500 °C, the viscosity is approximately 25 Pa·s. As the operating temperature decreases, the slag cools and solid crystals begin to form. Since slag behaves as a non-linear fluid, we discuss the constitutive modeling of slag and the important parameters that must be studied. We propose a new constitutive model, where the stress tensor not only has a yield stress part, but it also has a viscous part with a shear rate dependency of the viscosity, along with temperature and concentration dependency, while allowing for the possibility of the normal stress effects. In Part I, we reviewed, identify and discuss the key coal ash properties and the operating conditions impacting slag behavior.

  7. A GLOBAL MAGNETIC TOPOLOGY MODEL FOR MAGNETIC CLOUDS. II

    Energy Technology Data Exchange (ETDEWEB)

    Hidalgo, M. A., E-mail: miguel.hidalgo@uah.es [Departamento de Fisica, Universidad de Alcala, Apartado 20, E-28871 Alcala de Henares, Madrid (Spain)

    2013-04-01

    In the present work, we extensively used our analytical approach to the global magnetic field topology of magnetic clouds (MCs), introduced in a previous paper, in order to show its potential and to study its physical consistency. The model assumes toroidal topology with a non-uniform (variable maximum radius) cross-section along them. Moreover, it has a non-force-free character and also includes the expansion of its cross-section. As is shown, the model allows us, first, to analyze MC magnetic structures-determining their physical parameters-with a variety of magnetic field shapes, and second, to reconstruct their relative orientation in the interplanetary medium from the observations obtained by several spacecraft. Therefore, multipoint spacecraft observations give the opportunity to infer the structure of this large-scale magnetic flux rope structure in the solar wind. For these tasks, we use data from Helios (A and B), STEREO (A and B), and Advanced Composition Explorer. We show that the proposed analytical model can explain quite well the topology of several MCs in the interplanetary medium and is a good starting point for understanding the physical mechanisms under these phenomena.

  8. Exploring the Use of Multiple Analogical Models when Teaching and Learning Chemical Equilibrium

    Science.gov (United States)

    Harrison, Allan G.; De Jong, Onno

    2005-01-01

    This study describes the multiple analogical models used to introduce and teach Grade 12 chemical equilibrium. We examine the teacher's reasons for using models, explain each model's development during the lessons, and analyze the understandings students derived from the models. A case study approach was used and the data were drawn from the…

  9. Three-body model of deuteron breakup and stripping, II

    International Nuclear Information System (INIS)

    Austern, N.; Vincent, C.M.; Farrell, J.P. Jr.

    1978-01-01

    A previously investigated three-body model of the deuteron-nucleus system, limited to relative angular momentum l=0 for the two active nucleons, is reevaluated. Full attention is given to self-consistency between elastic and breakup channels. Introduction of the reaction of breakup on the elastic channel now reduces the elastic reflection coefficients in low partial waves by nearly a factor of 2 and causes substantial shifts in phase. Breakup amplitudes in low partial waves are also greatly reduced. As before, the breakup part of the wavefunction contains a broad specteum of n-p continuum states. The breakup part of the wavefunction at zero n-p separation is localized at small radii, within and just outside the target nucleus, where it is comparable in magnitude with the projected elastic channel wavefunction. As a result, the projected elastic channel wavefuntion is a poor approximation to the full wavefunction at n-p coincidence. Deuteron stripping theories that use the projected elastic wavefunction in a truncated distorted waves Born series must correspondingly be quite misleading. To investigate deuteron stripping further, the exact result of the coupled channels calculation is compared with several standard approximate models. Although there is a close qualitative resemblance among the results of all the approaches, the best single approximation to the coupled channels result is found from the familiar phenomenological approach, in which a local optical potential is fitted to the elastic scattering ''observed'' in the coupled channels calculation. The coupled channels results are also used to analyze the approximations in the Johnson-Soper method. Several formal aspects of the three-body model are discussed

  10. Modeling of the core of Atucha II nuclear power plant

    International Nuclear Information System (INIS)

    Blanco, Anibal

    2007-01-01

    This work is part of a Nuclear Engineer degree thesis of the Instituto Balseiro and it is carried out under the development of an Argentinean Nuclear Power Plant Simulator. To obtain the best representation of the reactor physical behavior using the state of the art tools this Simulator should couple a 3D neutronics core calculation code with a thermal-hydraulics system code. Focused in the neutronic nature of this job, using PARCS, we modeled and performed calculations of the nuclear power plant Atucha 2 core. Whenever it is possible, we compare our results against results obtained with PUMA (the official core code for Atucha 2). (author) [es

  11. Modern EMC analysis techniques II models and applications

    CERN Document Server

    Kantartzis, Nikolaos V

    2008-01-01

    The objective of this two-volume book is the systematic and comprehensive description of the most competitive time-domain computational methods for the efficient modeling and accurate solution of modern real-world EMC problems. Intended to be self-contained, it performs a detailed presentation of all well-known algorithms, elucidating on their merits or weaknesses, and accompanies the theoretical content with a variety of applications. Outlining the present volume, numerical investigations delve into printed circuit boards, monolithic microwave integrated circuits, radio frequency microelectro

  12. PIO I-II tendencies. Part 2. Improving the pilot modeling

    Directory of Open Access Journals (Sweden)

    Ioan URSU

    2011-03-01

    Full Text Available The study is conceived in two parts and aims to get some contributions to the problem ofPIO aircraft susceptibility analysis. Part I, previously published in this journal, highlighted the mainsteps of deriving a complex model of human pilot. The current Part II of the paper considers a properprocedure of the human pilot mathematical model synthesis in order to analyze PIO II typesusceptibility of a VTOL-type aircraft, related to the presence of position and rate-limited actuator.The mathematical tools are those of semi global stability theory developed in recent works.

  13. Chemical modeling of irreversible reactions in nuclear waste-water-rock systems

    International Nuclear Information System (INIS)

    Wolery, T.J.

    1981-02-01

    Chemical models of aqueous geochemical systems are usually built on the concept of thermodynamic equilibrium. Though many elementary reactions in a geochemical system may be close to equilibrium, others may not be. Chemical models of aqueous fluids should take into account that many aqueous redox reactions are among the latter. The behavior of redox reactions may critically affect migration of certain radionuclides, especially the actinides. In addition, the progress of reaction in geochemical systems requires thermodynamic driving forces associated with elementary reactions not at equilibrium, which are termed irreversible reactions. Both static chemical models of fluids and dynamic models of reacting systems have been applied to a wide spectrum of problems in water-rock interactions. Potential applications in nuclear waste disposal range from problems in geochemical aspects of site evaluation to those of waste-water-rock interactions. However, much further work in the laboratory and the field will be required to develop and verify such applications of chemical modeling

  14. Migration modelling of different plutonium chemical forms through porous media

    International Nuclear Information System (INIS)

    Saltelli, A.

    1979-01-01

    Two solutions of the migration equations are described. The first relates to the transport equations for the decay chain Am 243→Pu 239→U 235. Numerical integration was performed in this case by a simulation code written in CSMP III language and plutonium is considered to be all in the same chemical form. The second case relates to the problem of Pu speciation and migration. The decay chain Pu 240→U 236 is considered and numerical integration is performed by a modified version of Bo code COLUMN. Pseudo first order reactions are supposed to act between Pu states to maintain equilibrium during the migration

  15. Tropospheric ozone and the environment II. Effects, modeling and control

    International Nuclear Information System (INIS)

    Berglund, R.L.

    1992-01-01

    This was the sixth International Specialty Conference on ozone for the Air ampersand Waste Management Association since 1978 and the first to be held in the Southeast. Of the preceding five conferences, three were held in Houston, one in New England, and one in Los Angeles. The changing location continues to support the understanding that tropospheric ozone is a nationwide problem, requiring understanding and participation by representatives of all regions. Yet, questions such as the following continue to be raised over all aspects of the nation's efforts to control ozone. Are the existing primary and secondary National Ambient Air Quality Standards (NAAQS) for ozone the appropriate targets for the ozone control strategy, or should they be modified to more effectively accommodate new health or ecological effects information, or better fit statistical analyses of ozone modeling data? Are the modeling tools presently available adequate to predict ozone concentrations for future precursor emission trends? What ozones attainment strategy will be the best means of meeting the ozone standard? To best answer these and other questions there needs to be a continued sharing of information among researchers working on these and other questions. While answers to these questions will often be qualitative and location specific, they will help focus future research programs and assist in developing future regulatory strategies

  16. MODELING THE 1958 LITUYA BAY MEGA-TSUNAMI, II

    Directory of Open Access Journals (Sweden)

    Charles L. Mader

    2002-01-01

    Full Text Available Lituya Bay, Alaska is a T-Shaped bay, 7 miles long and up to 2 miles wide. The two arms at the head of the bay, Gilbert and Crillon Inlets, are part of a trench along the Fairweather Fault. On July 8, 1958, an 7.5 Magnitude earthquake occurred along the Fairweather fault with an epicenter near Lituya Bay.A mega-tsunami wave was generated that washed out trees to a maximum altitude of 520 meters at the entrance of Gilbert Inlet. Much of the rest of the shoreline of the Bay was denuded by the tsunami from 30 to 200 meters altitude.In the previous study it was determined that if the 520 meter high run-up was 50 to 100 meters thick, the observed inundation in the rest of Lituya Bay could be numerically reproduced. It was also concluded that further studies would require full Navier-Stokes modeling similar to those required for asteroid generated tsunami waves.During the Summer of 2000, Hermann Fritz conducted experiments that reproduced the Lituya Bay 1958 event. The laboratory experiments indicated that the 1958 Lituya Bay 524 meter run-up on the spur ridge of Gilbert Inlet could be caused by a landslide impact.The Lituya Bay impact landslide generated tsunami was modeled with the full Navier- Stokes AMR Eulerian compressible hydrodynamic code called SAGE with includes the effect of gravity.

  17. Spin and Wind Directions II: A Bell State Quantum Model.

    Science.gov (United States)

    Aerts, Diederik; Arguëlles, Jonito Aerts; Beltran, Lester; Geriente, Suzette; Sassoli de Bianchi, Massimiliano; Sozzo, Sandro; Veloz, Tomas

    2018-01-01

    In the first half of this two-part article (Aerts et al. in Found Sci. doi:10.1007/s10699-017-9528-9, 2017b), we analyzed a cognitive psychology experiment where participants were asked to select pairs of directions that they considered to be the best example of Two Different Wind Directions , and showed that the data violate the CHSH version of Bell's inequality, with same magnitude as in typical Bell-test experiments in physics. In this second part, we complete our analysis by presenting a symmetrized version of the experiment, still violating the CHSH inequality but now also obeying the marginal law, for which we provide a full quantum modeling in Hilbert space, using a singlet state and suitably chosen product measurements. We also address some of the criticisms that have been recently directed at experiments of this kind, according to which they would not highlight the presence of genuine forms of entanglement. We explain that these criticisms are based on a view of entanglement that is too restrictive, thus unable to capture all possible ways physical and conceptual entities can connect and form systems behaving as a whole. We also provide an example of a mechanical model showing that the violations of the marginal law and Bell inequalities are generally to be associated with different mechanisms.

  18. The global distribution of tropospheric NO{sub x} estimated by a 3-D chemical tracer model

    Energy Technology Data Exchange (ETDEWEB)

    Kraus, A B; Rohrer, F; Ehhalt, D H [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Atmosphaerische Chemie

    1998-12-31

    The global distribution of NO{sub x} in the troposphere is calculated using a three-dimensional chemical tracer model with a simplified chemistry scheme for the tracers NO{sub x} {identical_to} NO + NO{sub 2} and HNO{sub 3}. At northern mid- and high latitudes, the calculated tropospheric NO{sub x} content is dominated by the surface source fossil fuel combustion. In the tropical free troposphere lightning discharges provide about 80% of the total NO{sub x} throughout the year. The zonally averaged fractional contribution of aircraft emissions strongly depends on season. The NO mixing ratios determined by the model show good overall agreement with corresponding zonal mean values observed during the STRATOZ III aircraft campaign in June. Over Canada, mixing ratios as high as 0.5-1.0 ppbv NO were measured during TROPOZ II, the origin of which is not yet understood. (author) 8 refs.

  19. The global distribution of tropospheric NO{sub x} estimated by a 3-D chemical tracer model

    Energy Technology Data Exchange (ETDEWEB)

    Kraus, A.B.; Rohrer, F.; Ehhalt, D.H. [Forschungszentrum Juelich GmbH (Germany). Inst. fuer Atmosphaerische Chemie

    1997-12-31

    The global distribution of NO{sub x} in the troposphere is calculated using a three-dimensional chemical tracer model with a simplified chemistry scheme for the tracers NO{sub x} {identical_to} NO + NO{sub 2} and HNO{sub 3}. At northern mid- and high latitudes, the calculated tropospheric NO{sub x} content is dominated by the surface source fossil fuel combustion. In the tropical free troposphere lightning discharges provide about 80% of the total NO{sub x} throughout the year. The zonally averaged fractional contribution of aircraft emissions strongly depends on season. The NO mixing ratios determined by the model show good overall agreement with corresponding zonal mean values observed during the STRATOZ III aircraft campaign in June. Over Canada, mixing ratios as high as 0.5-1.0 ppbv NO were measured during TROPOZ II, the origin of which is not yet understood. (author) 8 refs.

  20. A Conceptual Framework for Predicting the Toxicity of Reactive Chemicals: Modeling Soft Electrophilicity

    Science.gov (United States)

    Although the literature is replete with QSAR models developed for many toxic effects caused by reversible chemical interactions, the development of QSARs for the toxic effects of reactive chemicals lacks a consistent approach. While limitations exit, an appropriate starting-point...

  1. Chemical modeling of a high-density inductively-coupled plasma reactor containing silane

    NARCIS (Netherlands)

    Kovalgin, Alexeij Y.; Boogaard, A.; Brunets, I.; Holleman, J.; Schmitz, Jurriaan

    We carried out the modeling of chemical reactions in a silane-containing remote Inductively Coupled Plasma Enhanced Chemical Vapor Deposition (ICPECVD) system, intended for deposition of silicon, silicon oxide, and silicon nitride layers. The required electron densities and Electron Energy

  2. Innovative Adolescent Chemical Dependency Treatment and Its Outcome: A Model Based on Outward Bound Programming.

    Science.gov (United States)

    McPeake, John D.; And Others

    1991-01-01

    Describes adolescent chemical dependency treatment model developed at Beech Hill Hospital (New Hampshire) which integrated Twelve Step-oriented alcohol and drug rehabilitation program with experiential education school, Hurricane Island Outward Bound School. Describes Beech Hill Hurricane Island Outward Bound School Adolescent Chemical Dependency…

  3. Multiphoton production at high energies in the standard model. II

    International Nuclear Information System (INIS)

    Mahlon, G.

    1993-01-01

    We examine multiphoton production in the electroweak sector of the standard model in the high-energy limit using the equivalence theorem in combination with spinor helicity techniques. We utilize currents consisting of a charged scalar, spinor, or vector line that radiates n photons. Only one end of the charged line is off shell in these currents, which are known for the cases of like-helicity and one unlike-helicity photons. We obtain a wide variety of helicity amplitudes for processes involving two pairs of charged particles by considering combinations of four currents. We examine the situation with respect to currents which have both ends of the charged line off shell, and present solutions for the case of like-helicity photons. These new currents may be combined with two of the original currents to produce additional amplitudes involving Higgs bosons, longitudinal Z, or neutrino pairs

  4. Is radiation an appropriate model for chemical mutagenesis and carcinogenesis

    International Nuclear Information System (INIS)

    Bond, V.P.

    1982-01-01

    This chapter attempts to show why the quadratic, or ''linear quadratic,'' relationship holds for organ dose-single cell radiation effects, and to explore the extension of this relationship to chemical exposures in general. Demonstrates that although the ''αD + βD 2 relationship'' may be unexpected for normal pharmacologicalmedical dose-response relationships, a linear, no-threshold curve of this kind is expected for all stochastic-type (accidental or risk) situations with health consequences (e.g. all common accidents) including exposure to ''low-level radiation'' (LLR). Discusses the stochastic or risk approach, relevant radiobiology, and the stochastic for chemicals. Assumes that even though actual mutational rates cannot be expected to apply to the relevance of Tradescantia or any other single cell system as a predictor for mutagenesis and carcinogenesis in animals and man, the cardinal principles of genetics largely transcend species and the particular environment in which the cell is located. Concludes that with regard to LLR, the curve shapes and other relationships developed for Tradescantia would be expected to apply in principle to animal and human mutagenesis and carcinogenesis

  5. PENERAPAN MODEL THINK-PAIR-SHARE UNTUK MENINGKATKAN KETERAMPILAN MENULIS KELAS II SDN 3 BANJAR JAWA

    Directory of Open Access Journals (Sweden)

    Ningsi Soisana Lakilaf

    2017-12-01

    Full Text Available Penelitian ini bertujuan untuk meningkatkan keterampilan menulis siswa  setelah penerapan model pembelajaran Think-Pear-Share bermediakan gambar pada siswa kelas II Semester I di SD Negeri 3 Banjar Jawa, Tahun Pelajaran 2017/2018.Pelaksanaan penelitian ini menggunakan penelitian tindakan kelas (PTK yang dilaksanakan dalam 2 silklus,  setiap siklus  terdiri dari 2 pertemua, dengan tahapan yang terdiri dari (1 perencanaan, (2 pelaksanaan, (3 pengamatan, dan (4 refleksi. Subjek penelitian ini adalah guru dan siswa kelas II SD Negeri 3 Banjar Jawa  dalam penelitian ini adalah teknik tes dan nontes.Hasil penelitian ini menunjukan bahwa dengan menggunakan model pembelajaran Think-Pair-Share bermedia gamabar diketahui bahwa ketuntasan hasil belajar siswa mengalami peningkatan dalam pembelajaran dengan hasil presentasi mendeskripsikan secara tertulis sebelum pelaksanaan tindakan 27%, siklus I 77% dan Siklus II 90 %. Pembelajaran dengan menerapkan model Think-Pair-Share bermedia gambar dapat meningkatkan keterampilan menulis. Kesimpulan dari penelitian ini adalah melalui penerapan model Think- Pair-Share bermedia gambar dapat meningkatkan keterampilan  menulis siswa kelas II SD Negeri 3 Banjar Jawa,. Saran yang dapat diberikan adalah sebaiknya guru lebih aktif dan kreatif dalam melaksanakan pembelajaran yang inovatif dan menyenangkan.   Kata Kunci : Keterampilan menulis, model Think-Pair-Share

  6. Biomimetic model systems of rigid hair beds: Part II - Experiment

    Science.gov (United States)

    Jammalamadaka, Mani S. S.; Hood, Kaitlyn; Hosoi, Anette

    2017-11-01

    Crustaceans - such as lobsters, crabs and stomapods - have hairy appendages that they use to recognize and track odorants in the surrounding fluid. An array of rigid hairs impedes flow at different rates depending on the spacing between hairs and the Reynolds number, Re. At larger Reynolds number (Re>1), fluid travels through the hairs rather than around them, a phenomenon called leakiness. Crustaceans flick their appendages at different speeds in order to manipulate the leakiness between the hairs, allowing the hairs to either detect the odors in a sample of fluid or collect a new sample. Theoretical and numerical studies predict that there is a fast flow region near the hairs that moves closer to the hairs as Re increases. Here, we test this theory experimentally. We 3D printed rigid hairs with an aspect ratio of 30:1 in rectangular arrays with different hair packing fractions. We custom built an experimental setup which establishes poiseuille flow at intermediate Re, Re <=200. We track the flow dynamics through the hair beds using tracer particles and Particle Imaging Velocimetry. We will then compare the modelling predictions with the experimental outcomes.

  7. Modeling of Cd(II) sorption on mixed oxide

    International Nuclear Information System (INIS)

    Waseem, M.; Mustafa, S.; Naeem, A.; Shah, K.H.; Hussain, S.Y.; Safdar, M.

    2011-01-01

    Mixed oxide of iron and silicon (0.75 M Fe(OH)3:0.25 M SiO/sub 2/) was synthesized and characterized by various techniques like surface area analysis, point of zero charge (PZC), energy dispersive X-rays (EDX) spectroscopy, Thermogravimetric and differential thermal analysis (TG-DTA), Fourier transform infrared spectroscopy (FTIR) and X-rays diffraction (XRD) analysis. The uptake of Cd/sup 2+/ ions on mixed oxide increased with pH, temperature and metal ion concentration. Sorption data have been interpreted in terms of both Langmuir and Freundlich models. The Xm values at pH 7 are found to be almost twice as compared to pH 5. The values of both DH and DS were found to be positive indicating that the sorption process was endothermic and accompanied by the dehydration of Cd/sup 2+/. Further, the negative value of DG confirms the spontaneity of the reaction. The ion exchange mechanism was suggested to take place for each Cd/sup 2+/ ions at pH 5, whereas ion exchange was found coupled with non specific adsorption of metal cations at pH 7. (author)

  8. Development of estrogen receptor beta binding prediction model using large sets of chemicals.

    Science.gov (United States)

    Sakkiah, Sugunadevi; Selvaraj, Chandrabose; Gong, Ping; Zhang, Chaoyang; Tong, Weida; Hong, Huixiao

    2017-11-03

    We developed an ER β binding prediction model to facilitate identification of chemicals specifically bind ER β or ER α together with our previously developed ER α binding model. Decision Forest was used to train ER β binding prediction model based on a large set of compounds obtained from EADB. Model performance was estimated through 1000 iterations of 5-fold cross validations. Prediction confidence was analyzed using predictions from the cross validations. Informative chemical features for ER β binding were identified through analysis of the frequency data of chemical descriptors used in the models in the 5-fold cross validations. 1000 permutations were conducted to assess the chance correlation. The average accuracy of 5-fold cross validations was 93.14% with a standard deviation of 0.64%. Prediction confidence analysis indicated that the higher the prediction confidence the more accurate the predictions. Permutation testing results revealed that the prediction model is unlikely generated by chance. Eighteen informative descriptors were identified to be important to ER β binding prediction. Application of the prediction model to the data from ToxCast project yielded very high sensitivity of 90-92%. Our results demonstrated ER β binding of chemicals could be accurately predicted using the developed model. Coupling with our previously developed ER α prediction model, this model could be expected to facilitate drug development through identification of chemicals that specifically bind ER β or ER α .

  9. Chemical term correspondence between Japanese and American chemistry textbooks. II. Nippon to America no kagaku kyokasho ni okeru kagaku yogo no taio. II

    Energy Technology Data Exchange (ETDEWEB)

    Kakihara, S. (Hiroshima University, Hiroshima (Japan))

    1991-06-10

    This is a study on how chemical terms used in Japanese chemistry textbooks correspond to those in American textbooks. Examples in which English and Japanese chemical terms do not correspond are divided into 4 groups, and points to be noticed are described. As references, two kinds of most popular textbooks in the U.S. and three kinds of Japanese textbooks are mainly used. When chemical terms in either of American or Japanese textbooks do not correspond to or were not found in the other textbooks, several kinds of other dictionaries and textbooks are also investigated. As a result, it is found that there are some English terms which are apt to be mistranslated into Japanese. Some of English translations established in dictionaries and textbooks in Japan are not found in American textbooks. In the same way, some English terms often used in American textbooks do not appear in Japanese textbooks and dictionaries. These examples and notes seem to be useful for reading American textbooks or writing English abstracts of papers on chemistry. 16 refs.

  10. An integrated mathematical model for chemical oxygen demand (COD) removal in moving bed biofilm reactors (MBBR) including predation and hydrolysis.

    Science.gov (United States)

    Revilla, Marta; Galán, Berta; Viguri, Javier R

    2016-07-01

    An integrated mathematical model is proposed for modelling a moving bed biofilm reactor (MBBR) for removal of chemical oxygen demand (COD) under aerobic conditions. The composite model combines the following: (i) a one-dimensional biofilm model, (ii) a bulk liquid model, and (iii) biological processes in the bulk liquid and biofilm considering the interactions among autotrophic, heterotrophic and predator microorganisms. Depending on the values for the soluble biodegradable COD loading rate (SCLR), the model takes into account a) the hydrolysis of slowly biodegradable compounds in the bulk liquid, and b) the growth of predator microorganisms in the bulk liquid and in the biofilm. The integration of the model and the SCLR allows a general description of the behaviour of COD removal by the MBBR under various conditions. The model is applied for two in-series MBBR wastewater plant from an integrated cellulose and viscose production and accurately describes the experimental concentrations of COD, total suspended solids (TSS), nitrogen and phosphorous obtained during 14 months working at different SCLRs and nutrient dosages. The representation of the microorganism group distribution in the biofilm and in the bulk liquid allow for verification of the presence of predator microorganisms in the second reactor under some operational conditions. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. First results of GERDA Phase II and consistency with background models

    Science.gov (United States)

    Agostini, M.; Allardt, M.; Bakalyarov, A. M.; Balata, M.; Barabanov, I.; Baudis, L.; Bauer, C.; Bellotti, E.; Belogurov, S.; Belyaev, S. T.; Benato, G.; Bettini, A.; Bezrukov, L.; Bode1, T.; Borowicz, D.; Brudanin, V.; Brugnera, R.; Caldwell, A.; Cattadori, C.; Chernogorov, A.; D'Andrea, V.; Demidova, E. V.; Di Marco, N.; Domula, A.; Doroshkevich, E.; Egorov, V.; Falkenstein, R.; Frodyma, N.; Gangapshev, A.; Garfagnini, A.; Gooch, C.; Grabmayr, P.; Gurentsov, V.; Gusev, K.; Hakenmüller, J.; Hegai, A.; Heisel, M.; Hemmer, S.; Hofmann, W.; Hult, M.; Inzhechik, L. V.; Janicskó Csáthy, J.; Jochum, J.; Junker, M.; Kazalov, V.; Kihm, T.; Kirpichnikov, I. V.; Kirsch, A.; Kish, A.; Klimenko, A.; Kneißl, R.; Knöpfle, K. T.; Kochetov, O.; Kornoukhov, V. N.; Kuzminov, V. V.; Laubenstein, M.; Lazzaro, A.; Lebedev, V. I.; Lehnert, B.; Liao, H. Y.; Lindner, M.; Lippi, I.; Lubashevskiy, A.; Lubsandorzhiev, B.; Lutter, G.; Macolino, C.; Majorovits, B.; Maneschg, W.; Medinaceli, E.; Miloradovic, M.; Mingazheva, R.; Misiaszek, M.; Moseev, P.; Nemchenok, I.; Palioselitis, D.; Panas, K.; Pandola, L.; Pelczar, K.; Pullia, A.; Riboldi, S.; Rumyantseva, N.; Sada, C.; Salamida, F.; Salathe, M.; Schmitt, C.; Schneider, B.; Schönert, S.; Schreiner, J.; Schulz, O.; Schütz, A.-K.; Schwingenheuer, B.; Selivanenko, O.; Shevzik, E.; Shirchenko, M.; Simgen, H.; Smolnikov, A.; Stanco, L.; Vanhoefer, L.; Vasenko, A. A.; Veresnikova, A.; von Sturm, K.; Wagner, V.; Wegmann, A.; Wester, T.; Wiesinger, C.; Wojcik, M.; Yanovich, E.; Zhitnikov, I.; Zhukov, S. V.; Zinatulina, D.; Zuber, K.; Zuzel, G.

    2017-01-01

    The GERDA (GERmanium Detector Array) is an experiment for the search of neutrinoless double beta decay (0νββ) in 76Ge, located at Laboratori Nazionali del Gran Sasso of INFN (Italy). GERDA operates bare high purity germanium detectors submersed in liquid Argon (LAr). Phase II of data-taking started in Dec 2015 and is currently ongoing. In Phase II 35 kg of germanium detectors enriched in 76Ge including thirty newly produced Broad Energy Germanium (BEGe) detectors is operating to reach an exposure of 100 kg·yr within about 3 years data taking. The design goal of Phase II is to reduce the background by one order of magnitude to get the sensitivity for T1/20ν = O≤ft( {{{10}26}} \\right){{ yr}}. To achieve the necessary background reduction, the setup was complemented with LAr veto. Analysis of the background spectrum of Phase II demonstrates consistency with the background models. Furthermore 226Ra and 232Th contamination levels consistent with screening results. In the first Phase II data release we found no hint for a 0νββ decay signal and place a limit of this process T1/20ν > 5.3 \\cdot {1025} yr (90% C.L., sensitivity 4.0·1025 yr). First results of GERDA Phase II will be presented.

  12. Modeling the distribution of Mg II absorbers around galaxies using background galaxies and quasars

    Energy Technology Data Exchange (ETDEWEB)

    Bordoloi, R.; Lilly, S. J. [Institute for Astronomy, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich (Switzerland); Kacprzak, G. G. [Swinburne University of Technology, Victoria 3122 (Australia); Churchill, C. W., E-mail: rongmonb@phys.ethz.ch [New Mexico State University, Las Cruces, NM 88003 (United States)

    2014-04-01

    We present joint constraints on the distribution of Mg II absorption around high redshift galaxies obtained by combining two orthogonal probes, the integrated Mg II absorption seen in stacked background galaxy spectra and the distribution of parent galaxies of individual strong Mg II systems as seen in the spectra of background quasars. We present a suite of models that can be used to predict, for different two- and three-dimensional distributions, how the projected Mg II absorption will depend on a galaxy's apparent inclination, the impact parameter b and the azimuthal angle between the projected vector to the line of sight and the projected minor axis. In general, we find that variations in the absorption strength with azimuthal angles provide much stronger constraints on the intrinsic geometry of the Mg II absorption than the dependence on the inclination of the galaxies. In addition to the clear azimuthal dependence in the integrated Mg II absorption that we reported earlier in Bordoloi et al., we show that strong equivalent width Mg II absorbers (W{sub r} (2796) ≥ 0.3 Å) are also asymmetrically distributed in azimuth around their host galaxies: 72% of the absorbers in Kacprzak et al., and 100% of the close-in absorbers within 35 kpc of the center of their host galaxies, are located within 50° of the host galaxy's projected semi minor axis. It is shown that either composite models consisting of a simple bipolar component plus a spherical or disk component, or a single highly softened bipolar distribution, can well represent the azimuthal dependencies observed in both the stacked spectrum and quasar absorption-line data sets within 40 kpc. Simultaneously fitting both data sets, we find that in the composite model the bipolar cone has an opening angle of ∼100° (i.e., confined to within 50° of the disk axis) and contains about two-thirds of the total Mg II absorption in the system. The single softened cone model has an exponential fall off with

  13. Experimental and Chemical Kinetic Modeling Study of Dimethylcyclohexane Oxidation and Pyrolysis

    KAUST Repository

    Eldeeb, Mazen A.; Jouzdani, Shirin; Wang, Zhandong; Sarathy, Mani; Akih-Kumgeh, Benjamin

    2016-01-01

    A combined experimental and chemical kinetic modeling study of the high-temperature ignition and pyrolysis of 1,3-dimethylcyclohexane (13DMCH) is presented. Ignition delay times are measured behind reflected shock waves over a temperature range

  14. A reduced fidelity model for the rotary chemical looping combustion reactor

    KAUST Repository

    Iloeje, Chukwunwike O.; Zhao, Zhenlong; Ghoniem, Ahmed F.

    2017-01-01

    The rotary chemical looping combustion reactor has great potential for efficient integration with CO capture-enabled energy conversion systems. In earlier studies, we described a one-dimensional rotary reactor model, and used it to demonstrate

  15. Predictive Models and Tools for Assessing Chemicals under the Toxic Substances Control Act (TSCA)

    Science.gov (United States)

    EPA has developed databases and predictive models to help evaluate the hazard, exposure, and risk of chemicals released to the environment and how workers, the general public, and the environment may be exposed to and affected by them.

  16. A Chemically Relevant Model for Teaching the Second Law of Thermodynamics.

    Science.gov (United States)

    Williamson, Bryce E.; Morikawa, Tetsuo

    2002-01-01

    Introduces a chemical model illustrating the aspects of the second law of thermodynamics which explains concepts such as reversibility, path dependence, and extrapolation in terms of electrochemistry and calorimetry. Presents a thought experiment using an ideal galvanic electrochemical cell. (YDS)

  17. Model abstraction addressing long-term simulations of chemical degradation of large-scale concrete structures

    International Nuclear Information System (INIS)

    Jacques, D.; Perko, J.; Seetharam, S.; Mallants, D.

    2012-01-01

    This paper presents a methodology to assess the spatial-temporal evolution of chemical degradation fronts in real-size concrete structures typical of a near-surface radioactive waste disposal facility. The methodology consists of the abstraction of a so-called full (complicated) model accounting for the multicomponent - multi-scale nature of concrete to an abstracted (simplified) model which simulates chemical concrete degradation based on a single component in the aqueous and solid phase. The abstracted model is verified against chemical degradation fronts simulated with the full model under both diffusive and advective transport conditions. Implementation in the multi-physics simulation tool COMSOL allows simulation of the spatial-temporal evolution of chemical degradation fronts in large-scale concrete structures. (authors)

  18. Finite element modeling of contaminant transport in soils including the effect of chemical reactions.

    Science.gov (United States)

    Javadi, A A; Al-Najjar, M M

    2007-05-17

    The movement of chemicals through soils to the groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. Recent studies have shown that the current models and methods are not able to adequately describe the leaching of nutrients through soils, often underestimating the risk of groundwater contamination by surface-applied chemicals, and overestimating the concentration of resident solutes. Furthermore, the effect of chemical reactions on the fate and transport of contaminants is not included in many of the existing numerical models for contaminant transport. In this paper a numerical model is presented for simulation of the flow of water and air and contaminant transport through unsaturated soils with the main focus being on the effects of chemical reactions. The governing equations of miscible contaminant transport including advection, dispersion-diffusion and adsorption effects together with the effect of chemical reactions are presented. The mathematical framework and the numerical implementation of the model are described in detail. The model is validated by application to a number of test cases from the literature and is then applied to the simulation of a physical model test involving transport of contaminants in a block of soil with particular reference to the effects of chemical reactions. Comparison of the results of the numerical model with the experimental results shows that the model is capable of predicting the effects of chemical reactions with very high accuracy. The importance of consideration of the effects of chemical reactions is highlighted.

  19. State of chemical modeling modules for the degradation of concrete and cements

    Energy Technology Data Exchange (ETDEWEB)

    Meike, A.

    1997-04-15

    This report describes the conceptual framework upon which modeling activities will be needed to predict the chemistry of water in contact with concrete and its degradation products cover a broad area, from developing databases for existing abiotic codes, to developing codes that can simulate the chemical impact of microbial activities at a level of sophistication equivalent to that of the abiotic modeling codes, and ultimately, to simulating drift-scale chemical systems in support of hydrological, geochemical,a nd engineering efforts.

  20. SewageLCI 1.0 - A first generation inventory model for quantification of chemical emissions via sewage systems. Application on chemicals of concern

    DEFF Research Database (Denmark)

    Gallice, Aurélie; Birkved, Morten; Kech, Sébastien

    obtained applying SewageLCI 1.0 model reveal that it’s possible to account for many of the variations in emission quantities of chemicals, caused by variations in the chemical fate properties and in the composition of national waste water treatment grids. The results indicate that the total emission...... treatment is emission to surface water recipients, other environmental compartments such as agricultural soil may receive considerable loads of chemicals emitted by the national specific waste water grids. The SewageLCI 1.0 presentation and case study reveal how broad inclusion of chemicals emitted......Lack of inventory data on chemical emissions often forces life cycle assessors to rely on crude emissions estimates (e.g. 100 % of the applied chemical mass is assumed emitted) or in the worst case to omit chemical emissions due to lack of emission data. The inventory model SewageLCI 1.0, provides...

  1. Modelling the Galactic bar using OGLE-II red clump giant stars

    NARCIS (Netherlands)

    Rattenbury, Nicholas J.; Mao, Shude; Sumi, Takahiro; Smith, Martin C.

    2007-01-01

    Red clump giant (RCG) stars can be used as distance indicators to trace the mass distribution of the Galactic bar. We use RCG stars from 44 bulge fields from the OGLE-II microlensing collaboration data base to constrain analytic triaxial models for the Galactic bar. We find the bar major-axis is

  2. Mathematical models and illustrative results for the RINGBEARER II monopole/dipole beam-propagation code

    International Nuclear Information System (INIS)

    Chambers, F.W.; Masamitsu, J.A.; Lee, E.P.

    1982-01-01

    RINGBEARER II is a linearized monopole/dipole particle simulation code for studying intense relativistic electron beam propagation in gas. In this report the mathematical models utilized for beam particle dynamics and pinch field computation are delineated. Difficulties encountered in code operations and some remedies are discussed. Sample output is presented detailing the diagnostics and the methods of display and analysis utilized

  3. A Parameter Study for Modeling Mg ii h and k Emission during Solar Flares

    Energy Technology Data Exchange (ETDEWEB)

    Rubio da Costa, Fatima [Department of Physics, Stanford University, Stanford, CA 94305 (United States); Kleint, Lucia, E-mail: frubio@stanford.edu [University of Applied Sciences and Arts Northwestern Switzerland, 5210, Windisch (Switzerland)

    2017-06-20

    Solar flares show highly unusual spectra in which the thermodynamic conditions of the solar atmosphere are encoded. Current models are unable to fully reproduce the spectroscopic flare observations, especially the single-peaked spectral profiles of the Mg ii h and k lines. We aim to understand the formation of the chromospheric and optically thick Mg ii h and k lines in flares through radiative transfer calculations. We take a flare atmosphere obtained from a simulation with the radiative hydrodynamic code RADYN as input for a radiative transfer modeling with the RH code. By iteratively changing this model atmosphere and varying thermodynamic parameters such as temperature, electron density, and velocity, we study their effects on the emergent intensity spectra. We reproduce the typical single-peaked Mg ii h and k flare spectral shape and approximate the intensity ratios to the subordinate Mg ii lines by increasing either densities, temperatures, or velocities at the line core formation height range. Additionally, by combining unresolved upflows and downflows up to ∼250 km s{sup −1} within one resolution element, we reproduce the widely broadened line wings. While we cannot unambiguously determine which mechanism dominates in flares, future modeling efforts should investigate unresolved components, additional heat dissipation, larger velocities, and higher densities and combine the analysis of multiple spectral lines.

  4. Correlation-regression model for physico-chemical quality of ...

    African Journals Online (AJOL)

    abusaad

    areas, suggesting that groundwater quality in urban areas is closely related with land use ... the ground water, with correlation and regression model is also presented. ...... WHO (World Health Organization) (1985). Health hazards from nitrates.

  5. Molecular modeling for the design of novel performance chemicals and materials

    CERN Document Server

    Rai, Beena

    2012-01-01

    Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: ""How do I leverage these tools to develop novel materials or chemicals in my industry?"" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important questio

  6. Developing Computer Model-Based Assessment of Chemical Reasoning: A Feasibility Study

    Science.gov (United States)

    Liu, Xiufeng; Waight, Noemi; Gregorius, Roberto; Smith, Erica; Park, Mihwa

    2012-01-01

    This paper reports a feasibility study on developing computer model-based assessments of chemical reasoning at the high school level. Computer models are flash and NetLogo environments to make simultaneously available three domains in chemistry: macroscopic, submicroscopic, and symbolic. Students interact with computer models to answer assessment…

  7. Chemical speciation modelling of the South Terras and Madeira Abyssal Plain natural analogue sites

    International Nuclear Information System (INIS)

    Duffield, J.R.; Xu Langqui; Williams, D.R.

    1988-11-01

    The chemical speciation of uranium has been modelled using field data from the South Terras and Madeira Abyssal Plain natural analogue sites. In general, validation is good, particularly for the Abyssal Plain model. Problems regarding uranium redox couples have been highlighted as have other areas requiring further consideration for building into the thermodynamic models. (author)

  8. Understanding variability of the Southern Ocean overturning circulation in CORE-II models

    Science.gov (United States)

    Downes, S. M.; Spence, P.; Hogg, A. M.

    2018-03-01

    The current generation of climate models exhibit a large spread in the steady-state and projected Southern Ocean upper and lower overturning circulation, with mechanisms for deep ocean variability remaining less well understood. Here, common Southern Ocean metrics in twelve models from the Coordinated Ocean-ice Reference Experiment Phase II (CORE-II) are assessed over a 60 year period. Specifically, stratification, surface buoyancy fluxes, and eddies are linked to the magnitude of the strengthening trend in the upper overturning circulation, and a decreasing trend in the lower overturning circulation across the CORE-II models. The models evolve similarly in the upper 1 km and the deep ocean, with an almost equivalent poleward intensification trend in the Southern Hemisphere westerly winds. However, the models differ substantially in their eddy parameterisation and surface buoyancy fluxes. In general, models with a larger heat-driven water mass transformation where deep waters upwell at the surface ( ∼ 55°S) transport warmer waters into intermediate depths, thus weakening the stratification in the upper 2 km. Models with a weak eddy induced overturning and a warm bias in the intermediate waters are more likely to exhibit larger increases in the upper overturning circulation, and more significant weakening of the lower overturning circulation. We find the opposite holds for a cool model bias in intermediate depths, combined with a more complex 3D eddy parameterisation that acts to reduce isopycnal slope. In summary, the Southern Ocean overturning circulation decadal trends in the coarse resolution CORE-II models are governed by biases in surface buoyancy fluxes and the ocean density field, and the configuration of the eddy parameterisation.

  9. Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India); Gupta, Shikha; Rai, Premanjali [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India)

    2013-10-15

    Robust global models capable of discriminating positive and non-positive carcinogens; and predicting carcinogenic potency of chemicals in rodents were developed. The dataset of 834 structurally diverse chemicals extracted from Carcinogenic Potency Database (CPDB) was used which contained 466 positive and 368 non-positive carcinogens. Twelve non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals and nonlinearity in the data were evaluated using Tanimoto similarity index and Brock–Dechert–Scheinkman statistics. Probabilistic neural network (PNN) and generalized regression neural network (GRNN) models were constructed for classification and function optimization problems using the carcinogenicity end point in rat. Validation of the models was performed using the internal and external procedures employing a wide series of statistical checks. PNN constructed using five descriptors rendered classification accuracy of 92.09% in complete rat data. The PNN model rendered classification accuracies of 91.77%, 80.70% and 92.08% in mouse, hamster and pesticide data, respectively. The GRNN constructed with nine descriptors yielded correlation coefficient of 0.896 between the measured and predicted carcinogenic potency with mean squared error (MSE) of 0.44 in complete rat data. The rat carcinogenicity model (GRNN) applied to the mouse and hamster data yielded correlation coefficient and MSE of 0.758, 0.71 and 0.760, 0.46, respectively. The results suggest for wide applicability of the inter-species models in predicting carcinogenic potency of chemicals. Both the PNN and GRNN (inter-species) models constructed here can be useful tools in predicting the carcinogenicity of new chemicals for regulatory purposes. - Graphical abstract: Figure (a) shows classification accuracies (positive and non-positive carcinogens) in rat, mouse, hamster, and pesticide data yielded by optimal PNN model. Figure (b) shows generalization and predictive

  10. Development and Analysis of Group Contribution Plus Models for Property Prediction of Organic Chemical Systems

    DEFF Research Database (Denmark)

    Mustaffa, Azizul Azri

    for the GIPs are then used in the UNIFAC model to calculate activity coefficients. This approach can increase the application range of any “host” UNIFAC model by providing a reliable predictive model towards fast and efficient product development. This PhD project is focused on the analysis and further......Prediction of properties is important in chemical process-product design. Reliable property models are needed for increasingly complex and wider range of chemicals. Group-contribution methods provide useful tool but there is a need to validate them and improve their accuracy when complex chemicals...... are present in the mixtures. In accordance with that, a combined group-contribution and atom connectivity approach that is able to extend the application range of property models has been developed for mixture properties. This so-called Group-ContributionPlus (GCPlus) approach is a hybrid model which combines...

  11. A surface science study of model catalysts : II metal-support interactions in Cu/SiO2 model catalysts

    NARCIS (Netherlands)

    Oetelaar, van den L.C.A.; Partridge, A.; Toussaint, S.L.G.; Flipse, C.F.J.; Brongersma, H.H.

    1998-01-01

    The thermal stability of wet-chemically prepared Cu/SiO2 model catalysts containing nanometer-sized Cu particles on silica model supports was studied upon heating in hydrogen and ultrahigh vacuum. The surface and interface phenomena that occur are determined by the metal-support interactions.

  12. Results of the project 'combustion modelling' (BKM II); Ergebnisse des Projekts 'Brennkammermodellierung' (BKM II)

    Energy Technology Data Exchange (ETDEWEB)

    Noll, B.; Rachner, M.; Frank, P.; Schmitz, G.; Geigle, K.P.; Meier, W.; Schuetz, H.; Aigner, M. [DLR Deutsches Zentrum fuer Luft- und Raumfahrt e.V., Stuttgart (Germany). Inst. fuer Verbrennungstechnik; Kessler, R. [DLR Deutsches Zentrum fuer Luft- und Raumfahrt e.V., Goettingen (Germany). Inst. fuer Aerodynamik und Stroemungstechnik; Lehmann, B. [DLR Deutsches Zentrum fuer Luft- und Raumfahrt e.V., Koeln (Germany). Inst. fuer Antriebstechnik; Forkert, T. [DLR Deutsches Zentrum fuer Luft- und Raumfahrt e.V., Koeln (Germany). Simulation und Softwaretechnik

    2002-07-01

    In the year 1996 the spheres of competence of several DLR-Institutes working in the areas of fluid dynamics, reaction kinetics, combustion, numerical methods and laser measuring techniques have been brought together while contributing to the internal DLR project 'combustion chamber modelling (BKM)', in order to proceed with the computational simulation of combustion processes in combustion chambers of gas turbines. The main issue was the development of a research code for numerical simulation of fluid flow in real combustion chambers. Here the development of computational models of physical and chemical processes was emphasized, among other processes the formation of soot was treated. Moreover, a worldwide outstanding database of measured data for the purpose of code validation has been created within the framework of the BKM project using the laboratory facilities of the DLR, which are in Germany unique for the experimental investigation of the various processes in combustion chambers of gas turbines. The project BKM is part of the specific DLR-programme 'energy'. With the successful completion of the first phase of the project in 1998, a second project phase of three years (BKM II) has been launched at the beginning of 1999. Here the work of the first phase continued and new topics were tackled. The second phase of the project was partly founded by the DLR-programme 'aeronautics'. (orig.) [German] Im Jahr 1996 wurden die Faehigkeiten mehrerer DLR-Institute auf den Gebieten Stroemungsmechanik, Reaktionskinetik, Verbrennung sowie Numerische Verfahren und Laser-Messverfahren in dem DLR-internen Projekt 'Brennkammermodellierung' (BKM) zusammengefuehrt, um die rechnerische Simulation der Verbrennungsvorgaenge in Gasturbinen-Brennkammern voranzutreiben. Dabei war die Entwicklung eines Forschungscodes zur numerischen Simulation von realen Brennkammerstroemungen das vorrangige Ziel der Arbeiten. Ein besonderes Schwergewicht lag

  13. Synthesis, physico-chemical characterization and biological activity of copper(ii and nickel(ii complexes with l-benzoyl-2-methylbenzimidazole derivatives

    Directory of Open Access Journals (Sweden)

    Podunavac-Kuzmanović Sanja O.

    2002-01-01

    Full Text Available Chlorides of copper(II and nickel(ll react with 1-benzoyl-2-methylbenzimidazole or 1-(4-chlorobenzoyl-2-methylbenzimidazole to give complexes of the type [M(LnCln(H20∙Cln (M = Cu or Ni; L = (1-benzoyl-2-methylbenzimidazole or 1-(4-chlorobenzoyl-2-methylbenzimidazole; n=O, 1 or 2. The complexes were synthesized and characterized by elemental analysis, molar conductivity magnetic susceptibility measurements and IR spectra. These studies suggest that all the complexes possess an octahedral stereochemistry. The antibacterial activity of (1-benzoyl-2-methylbenzimidazole or 1-(4-chlorobenzoyl-2-methylbenzimidazole and their complexes was evaluated against Escherichia coli and Bacillus sp.

  14. Medical mitigation model: quantifying the benefits of the public health response to a chemical terrorism attack.

    Science.gov (United States)

    Good, Kevin; Winkel, David; VonNiederhausern, Michael; Hawkins, Brian; Cox, Jessica; Gooding, Rachel; Whitmire, Mark

    2013-06-01

    The Chemical Terrorism Risk Assessment (CTRA) and Chemical Infrastructure Risk Assessment (CIRA) are programs that estimate the risk of chemical terrorism attacks to help inform and improve the US defense posture against such events. One aspect of these programs is the development and advancement of a Medical Mitigation Model-a mathematical model that simulates the medical response to a chemical terrorism attack and estimates the resulting number of saved or benefited victims. At the foundation of the CTRA/CIRA Medical Mitigation Model is the concept of stock-and-flow modeling; "stocks" are states that individuals progress through during the event, while "flows" permit and govern movement from one stock to another. Using this approach, the model is able to simulate and track individual victims as they progress from exposure to an end state. Some of the considerations in the model include chemical used, type of attack, route and severity of exposure, response-related delays, detailed treatment regimens with efficacy defined as a function of time, medical system capacity, the influx of worried well individuals, and medical countermeasure availability. As will be demonstrated, the output of the CTRA/CIRA Medical Mitigation Model makes it possible to assess the effectiveness of the existing public health response system and develop and examine potential improvement strategies. Such a modeling and analysis capability can be used to inform first-responder actions/training, guide policy decisions, justify resource allocation, and direct knowledge-gap studies.

  15. Chemical modelling as a management tool for water pollution control

    Energy Technology Data Exchange (ETDEWEB)

    Limpitlaw, D. [University of the Witwatersrand, Johannesburg (South Africa). Dept. of Mining Engineering

    1996-12-31

    In a colliery currently being re-mined by opencast methods, the coal seam was originally extracted using bord and pillar mining. Depressions in the seam floor have facilitated the formation of large underground water bodies. This water has become acidic and contaminated by heavy metals. Mine water is treated by a liming plant and then released into evaporation pans. Seepage from the pans enters a natural wetlands. The de-watering of old workings ahead of mining periodically subjects the liming plant to large quantities of low quality water, and a nett export of salts such as sulphate occurs. As the mine is situated in a sensitive river catchment, this pollution is unacceptable. A chemical speciation program developed by the US Environmental Protection Agency was used to analyse effluent from the liming plant and wetland. Liming plant effluent water was found to vary greatly due to the conditions prevalent in the different water bodies. The liming plant and wetland were periodically subjected to pollution loads beyond the wetland`s assimilative capacity, resulting failure of the system. Despite this, the software provided evidence of the wetland`s pollution-ameliorating potential. 8 refs., 12 figs.

  16. Technical Work Plan for: Thermodynamic Databases for Chemical Modeling

    International Nuclear Information System (INIS)

    C.F. Jovecolon

    2006-01-01

    The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species

  17. A primer for biomedical scientists on how to execute model II linear regression analysis.

    Science.gov (United States)

    Ludbrook, John

    2012-04-01

    1. There are two very different ways of executing linear regression analysis. One is Model I, when the x-values are fixed by the experimenter. The other is Model II, in which the x-values are free to vary and are subject to error. 2. I have received numerous complaints from biomedical scientists that they have great difficulty in executing Model II linear regression analysis. This may explain the results of a Google Scholar search, which showed that the authors of articles in journals of physiology, pharmacology and biochemistry rarely use Model II regression analysis. 3. I repeat my previous arguments in favour of using least products linear regression analysis for Model II regressions. I review three methods for executing ordinary least products (OLP) and weighted least products (WLP) regression analysis: (i) scientific calculator and/or computer spreadsheet; (ii) specific purpose computer programs; and (iii) general purpose computer programs. 4. Using a scientific calculator and/or computer spreadsheet, it is easy to obtain correct values for OLP slope and intercept, but the corresponding 95% confidence intervals (CI) are inaccurate. 5. Using specific purpose computer programs, the freeware computer program smatr gives the correct OLP regression coefficients and obtains 95% CI by bootstrapping. In addition, smatr can be used to compare the slopes of OLP lines. 6. When using general purpose computer programs, I recommend the commercial programs systat and Statistica for those who regularly undertake linear regression analysis and I give step-by-step instructions in the Supplementary Information as to how to use loss functions. © 2011 The Author. Clinical and Experimental Pharmacology and Physiology. © 2011 Blackwell Publishing Asia Pty Ltd.

  18. Modelling oral up-take of hydrophobic and super-hydrophobic chemicals in fish.

    Science.gov (United States)

    Larisch, Wolfgang; Goss, Kai-Uwe

    2018-01-24

    We have extended a recently published toxicokinetic model for fish (TK-fish) towards the oral up-take of contaminants. Validation with hydrophobic chemicals revealed that diffusive transport through aqueous boundary layers in the gastro-intestinal tract and in the blood is the limiting process. This process can only be modelled correctly if facilitated transport by albumin or bile micelles through these boundary layers is accounted for. In a case study we have investigated the up-take of a super hydrophobic chemical, Dechlorane Plus. Our results suggest that there is no indication of a hydrophobicity or size cut-off in the bioconcentration of this chemical. Based on an extremely high, but mechanistically sound facilitation factor we received model results in good agreement with experimental values from the literature. The results also indicate that established experimental procedures for BCF determination cannot cover the very slow up-take and clearance kinetics that are to be expected for such a chemical.

  19. Environmental fate and transport of chemical signatures from buried landmines -- Screening model formulation and initial simulations

    Energy Technology Data Exchange (ETDEWEB)

    Phelan, J.M.; Webb, S.W.

    1997-06-01

    The fate and transport of chemical signature molecules that emanate from buried landmines is strongly influenced by physical chemical properties and by environmental conditions of the specific chemical compounds. Published data have been evaluated as the input parameters that are used in the simulation of the fate and transport processes. A one-dimensional model developed for screening agricultural pesticides was modified and used to simulate the appearance of a surface flux above a buried landmine, estimate the subsurface total concentration, and show the phase specific concentrations at the ground surface. The physical chemical properties of TNT cause a majority of the mass released to the soil system to be bound to the solid phase soil particles. The majority of the transport occurs in the liquid phase with diffusion and evaporation driven advection of soil water as the primary mechanisms for the flux to the ground surface. The simulations provided herein should only be used for initial conceptual designs of chemical pre-concentration subsystems or complete detection systems. The physical processes modeled required necessary simplifying assumptions to allow for analytical solutions. Emerging numerical simulation tools will soon be available that should provide more realistic estimates that can be used to predict the success of landmine chemical detection surveys based on knowledge of the chemical and soil properties, and environmental conditions where the mines are buried. Additional measurements of the chemical properties in soils are also needed before a fully predictive approach can be confidently applied.

  20. A Conceptual Model to Identify Intent to Use Chemical-Biological Weapons

    Directory of Open Access Journals (Sweden)

    Mary Zalesny

    2017-10-01

    Full Text Available This paper describes a conceptual model to identify and interrelate indicators of intent of non-state actors to use chemical or biological weapons. The model expands on earlier efforts to understand intent to use weapons of mass destruction by building upon well-researched theories of intent and behavior and focusing on a sub-set of weapons of mass destruction (WMD to account for the distinct challenges of employing different types of WMD in violent acts. The conceptual model is presented as a first, critical step in developing a computational model for assessing the potential for groups to use chemical or biological weapons.