WorldWideScience

Sample records for chemical transport model

  1. 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

  2. The chemical transport model Oslo CTM3

    Directory of Open Access Journals (Sweden)

    O. A. Søvde

    2012-06-01

    Full Text Available We present here the global chemical transport model Oslo CTM3, an update of the Oslo CTM2. The update comprises a faster transport scheme, an improved wet scavenging scheme for large scale rain, updated photolysis rates and a new lightning parameterization. Oslo CTM3 is better parallelized and allows for stable, large time steps for advection, enabling more complex or high resolution simulations. Thorough comparisons between the Oslo CTM3, Oslo CTM2 and measurements are performed, and in general the Oslo CTM3 is found to reproduce measurements well. Inclusion of tropospheric sulfur chemistry and nitrate aerosols in CTM3 is shown to be important to reproduce tropospheric O3, OH and the CH4 lifetime well. Using the same meteorology to drive the two models, shows that some features related to transport are better resolved by the CTM3, such as polar cap transport, while features like transport close to the vortex edge are resolved better in the Oslo CTM2 due to its required shorter transport time step. The longer transport time steps in CTM3 result in larger errors e.g. near the jets, and when necessary, this can be remedied by using a shorter time step. An additional, more accurate and time consuming, treatment of polar cap transport is presented, however, both perform acceptably. A new treatment of the horizontal distribution of lightning is presented and found to compare well with measurements. Vertical distributions of lighting are updated, and tested against the old vertical distribution. The new profiles are found to produce more NOx in the tropical middle troposphere, and less at the surface and at high altitudes.

  3. Chemical Kinetic Modeling of Advanced Transportation Fuels

    Energy Technology Data Exchange (ETDEWEB)

    PItz, W J; Westbrook, C K; Herbinet, O

    2009-01-20

    Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.

  4. 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.

  5. 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

    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......-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...... by the rate of mass transport only. A consequence of the source or sink term, is the assumption that equilibrium is reached instantaneously in each time step considered. Some numerical problems was found, where the residual requirements for the chemical equilibrium was not reached. Small imbalances...

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

    International Nuclear Information System (INIS)

    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

  7. Cellular automaton model of mass transport with chemical reactions

    International Nuclear Information System (INIS)

    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

  8. Chemical transport modeling of potential atmospheric CO2 sinks

    International Nuclear Information System (INIS)

    The potential for carbon dioxide (CO2) sequestration via engineered chemical sinks is investigated using a three dimensional chemical transport model (CTM). Meteorological and chemical constraints for flat or vertical systems that would absorb CO2 from the atmosphere, as well as an example chemical system of calcium hydroxide (Ca(OH)2) proposed by Elliott et al. [Compensation of atmospheric CO2 buildup through engineered chemical sinkage, Geophys. Res. Lett. 28 (2001) 1235] are reviewed. The CTM examines land based deposition sinks, with 4ox5o latitude/longitude resolution at various locations, and deposition velocities (v). A maximum uptake of ∼20 Gton (1015 g) C yr-1 is attainable with v>5 cm s -1 at a mid-latitude site. The atmospheric increase of CO2 (3 Gton yr-1) can be balanced by an engineered sink with an area of no more than 75,000 km2 at v of 1 cm s-1. By building the sink upwards or splitting this area into narrow elements can reduce the active area by more than an order of magnitude as discussed in Dubey at el. [31]. (author)

  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. 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.

  11. Evaluating changes of transport properties of chemically degrading concrete using a coupled reactive transport model

    International Nuclear Information System (INIS)

    This paper presents a model to simulate chemical degradation of concrete due to leaching. The model considers simultaneously the multi-scale nature of concrete, a thermodynamic description of cement phases, and time-variable transport properties. It is implemented in the generic simulator HP1, which simulates the reactive transport in variably-saturated porous media. To illustrate the capabilities of the program, we simulate diffusive transport through concrete in contact with waters of different solution compositions (i.e., concentrations of major cations and anions and inorganic carbon contents) and use a homogenization scheme for up-scaling tortuosity. The simulations show the coupled effects between geochemical state variables, transport properties, and durability criteria for cementitious materials used in near-surface radioactive waste disposal facilities. (authors)

  12. Aerosols and clouds in chemical transport models and climate models.

    Energy Technology Data Exchange (ETDEWEB)

    Lohmann,U.; Schwartz, S. E.

    2008-03-02

    Clouds exert major influences on both shortwave and longwave radiation as well as on the hydrological cycle. Accurate representation of clouds in climate models is a major unsolved problem because of high sensitivity of radiation and hydrology to cloud properties and processes, incomplete understanding of these processes, and the wide range of length scales over which these processes occur. Small changes in the amount, altitude, physical thickness, and/or microphysical properties of clouds due to human influences can exert changes in Earth's radiation budget that are comparable to the radiative forcing by anthropogenic greenhouse gases, thus either partly offsetting or enhancing the warming due to these gases. Because clouds form on aerosol particles, changes in the amount and/or composition of aerosols affect clouds in a variety of ways. The forcing of the radiation balance due to aerosol-cloud interactions (indirect aerosol effect) has large uncertainties because a variety of important processes are not well understood precluding their accurate representation in models.

  13. Evaluation of cloud convection and tracer transport in a three-dimensional chemical transport model

    Directory of Open Access Journals (Sweden)

    W. Feng

    2011-06-01

    Full Text Available We investigate the performance of cloud convection and tracer transport in a global off-line 3-D chemical transport model. Various model simulations are performed using different meteorological (reanalyses (ERA-40, ECMWF operational and ECMWF Interim to diagnose the updraft mass flux, convective precipitation and cloud top height.

    The diagnosed upward mass flux distribution from TOMCAT agrees quite well with the ECMWF reanalysis data (ERA-40 and ERA-Interim below 200 hPa. Inclusion of midlevel convection improves the agreement at mid-high latitudes. However, the reanalyses show strong convective transport up to 100 hPa, well into the tropical tropopause layer (TTL, which is not captured by TOMCAT. Similarly, the model captures the spatial and seasonal variation of convective cloud top height although the mean modelled value is about 2 km lower than observed.

    The ERA-Interim reanalyses have smaller archived upward convective mass fluxes than ERA-40, and smaller convective precipitation, which is in better agreement with satellite-based data. TOMCAT captures these relative differences when diagnosing convection from the large-scale fields. The model also shows differences in diagnosed convection with the version of the operational analyses used, which cautions against using results of the model from one specific time period as a general evaluation.

    We have tested the effect of resolution on the diagnosed modelled convection with simulations ranging from 5.6° × 5.6° to 1° × 1°. Overall, in the off-line model, the higher model resolution gives stronger vertical tracer transport, however, it does not make a large change to the diagnosed convective updraft mass flux (i.e., the model results using the convection scheme fail to capture the strong convection transport up to 100 hPa as seen in the archived convective mass fluxes. Similarly, the resolution of the forcing winds in the higher resolution CTM does not make a

  14. 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...

  15. Tagged ozone mechanism for MOZART-4, CAM-chem and other chemical transport models

    OpenAIRE

    L. K. Emmons; Hess, P. G.; Lamarque, J. -F.; G. G. Pfister

    2012-01-01

    A procedure for tagging ozone produced from NO sources through updates to an existing chemical mechanism is described, and results from its implementation in the Model for Ozone and Related chemical Tracers (MOZART-4), a global chemical transport model, are presented. Artificial tracers are added to the mechanism, thus, not affecting the standard chemistry. The results are linear in the troposphere, i.e., the sum of ozone from individual tagged sources equals the ...

  16. 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.

  17. 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.

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

    International Nuclear Information System (INIS)

    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. Modelling the optical properties of aerosols in a chemical transport model

    Science.gov (United States)

    Andersson, E.; Kahnert, M.

    2015-12-01

    According to the IPCC fifth assessment report (2013), clouds and aerosols still contribute to the largest uncertainty when estimating and interpreting changes to the Earth's energy budget. Therefore, understanding the interaction between radiation and aerosols is both crucial for remote sensing observations and modelling the climate forcing arising from aerosols. Carbon particles are the largest contributor to the aerosol absorption of solar radiation, thereby enhancing the warming of the planet. Modelling the radiative properties of carbon particles is a hard task and involves many uncertainties arising from the difficulties of accounting for the morphologies and heterogeneous chemical composition of the particles. This study aims to compare two ways of modelling the optical properties of aerosols simulated by a chemical transport model. The first method models particle optical properties as homogeneous spheres and are externally mixed. This is a simple model that is particularly easy to use in data assimilation methods, since the optics model is linear. The second method involves a core-shell internal mixture of soot, where sulphate, nitrate, ammonia, organic carbon, sea salt, and water are contained in the shell. However, by contrast to previously used core-shell models, only part of the carbon is concentrated in the core, while the remaining part is homogeneously mixed with the shell. The chemical transport model (CTM) simulations are done regionally over Europe with the Multiple-scale Atmospheric Transport and CHemistry (MATCH) model, developed by the Swedish Meteorological and Hydrological Institute (SMHI). The MATCH model was run with both an aerosol dynamics module, called SALSA, and with a regular "bulk" approach, i.e., a mass transport model without aerosol dynamics. Two events from 2007 are used in the analysis, one with high (22/12-2007) and one with low (22/6-2007) levels of elemental carbon (EC) over Europe. The results of the study help to assess the

  20. 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

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

    Science.gov (United States)

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

    2011-07-01

    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. 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.

  3. Chemical transport reactions

    CERN Document Server

    Schäfer, Harald

    2013-01-01

    Chemical Transport Reactions focuses on the processes and reactions involved in the transport of solid or liquid substances to form vapor phase reaction products. The publication first offers information on experimental and theoretical principles and the transport of solid substances and its special applications. Discussions focus on calculation of the transport effect of heterogeneous equilibria for a gas motion between equilibrium spaces; transport effect and the thermodynamic quantities of the transport reaction; separation and purification of substances by means of material transport; and

  4. Sensitivity of chemical transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, S.; Martin, R. V.; Keller, C. A.

    2015-11-01

    Chemical transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemical transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to temporal resolution. Subsequently, we compare the tracers simulated with operator durations from 10 to 60 min as typically used by global chemical transport models, and identify the timesteps that optimize both computational expense and simulation accuracy. We found that longer transport timesteps increase concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production at longer transport timesteps. Longer chemical timesteps decrease sulfate and ammonium but increase nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by an order of magnitude from fine (5 min) to coarse (60 min) temporal resolution. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, ozone, carbon monoxide and secondary inorganic aerosols with a finer temporal or spatial resolution taken as truth. Simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) temporal resolution. Chemical timesteps twice that of the transport timestep offer more simulation accuracy per unit computation. However, simulation error from coarser spatial resolution generally exceeds that from longer timesteps; e.g. degrading from 2° × 2.5° to 4° × 5

  5. 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.

  6. Can chemical transport models improve global horizontal irradiance forecasts?

    Czech Academy of Sciences Publication Activity Database

    Brabec, Marek; Konár, Ondřej; Resler, Jaroslav; Krč, Pavel; Pelikán, Emil; Eben, Kryštof

    2014-01-01

    Roč. 11, - (2014), EMS2014-404. [EMS Annual Meeting /14./ & European Conference on Applied Climatology (ECAC) /10./. 06.10.2014-10.10.2014, Prague] Institutional support: RVO:67985807 Keywords : renewable energy * mathematical modeling Subject RIV: DG - Athmosphere Sciences, Meteorology

  7. A New Wet Deposition Module in SILAM Chemical Transport Model

    Science.gov (United States)

    Kouznetsov, R.; Sofiev, M.

    2013-12-01

    The System for Integrated modeLling of Atmopsheric coMposition SILAM (http://silam.fmi.fi/) is a CTM model of FMI air-quality research unit. SILAM is used for research, operational and emergency-response assessments and forecasting of the atmospheric composition within the scope of European and Finnish national projects. Characteristic scales of the SILAM applications vary from -mesoscale (grid spacing 1 km) up to the globe with characteristic resolution of 1 degree. Till recently, a simple approach based on scavenging coefficients and their species-dependent scaling was used in SILAM. Due to the lack of information on the vertical structure of precipitation in older meteorological datasets, it was prescribed. The new scheme uses a mechanistic description of the scavenging process and utilizes the vertical profiles of cloud water content. A simple model for dissociation of H2SO3 accounts for saturation of SO2 scavenging. As the vertical profiles of precipitation rates are rarely available from meteorological models, they are reconstructed from the profiles of cloud water and surface precipitation fields. The rain/snow increment in a 3D model grid cell is taken as a fraction of surface precipitation intensity equal to the cell's fraction of total cloud water column. The phase of precipitation (liquid/solid) is a function of air temperature. The fall speed is derived from the size of water drops given by a function of rain/snow intensity. In-cloud scavenging is considered as an equilibrium process: . the concentrations in cloud water are assumed to be in equilibrium with ambient air. The sub-cloud scavenging is driven by the precipitation that comes from above the cell. The scavenging by a single droplet is considered as a two-way equilibration process of in-water and in-air concentrations, controlled by the hydrometeors size, cross-section and a time the droplet falls through a cell, effective solubility and amount of already dissolved pollutant. The solubility for

  8. A kinetic model for chemical reactions without barriers : transport coefficients and eigenmodes

    OpenAIRE

    Alves, Giselle M.; Marques Júnior, Wilson; Soares, A. J.; Kremer, Gilberto M.

    2011-01-01

    The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solution of the Boltzmann equation is determined through an expansion in Sonine polyn...

  9. A mathematical model for the transport and fate of organic chemicals in unsaturated/saturated soils.

    OpenAIRE

    Lindstrom, F T; Piver, W T

    1985-01-01

    A mathematical model, simulating the transport and fate of nonionizable organic compounds in unsaturated/saturated porous media (soils) in a terrestrial microcosm has been developed. Using the principles of water mass, momentum, heat energy and chemical mass balance, the three fields: moisture, temperature, and liquid phase chemical concentration are solved for simultaneously by coupling the soil slab to an environmentally realistic air-soil interface (a dynamic free boundary) conditions and ...

  10. Heat and Moisture Transport in Unsaturated Porous Media -- A Coupled Model in Terms of Chemical Potential

    CERN Document Server

    Sullivan, Eric

    2013-01-01

    Transport phenomena in porous media are commonplace in our daily lives. Examples and applications include heat and moisture transport in soils, baking and drying of food stuffs, curing of cement, and evaporation of fuels in wild fires. Of particular interest to this study are heat and moisture transport in unsaturated soils. Historically, mathematical models for these processes are derived by coupling classical Darcy's, Fourier's, and Fick's laws with volume averaged conservation of mass and energy and empirically based source and sink terms. Recent experimental and mathematical research has proposed modifications and suggested limitations in these classical equations. The primary goal of this thesis is to derive a thermodynamically consistent system of equations for heat and moisture transport in terms of the chemical potential that addresses some of these limitations. The physical processes of interest are primarily diffusive in nature and, for that reason, we focus on using the macroscale chemical potentia...

  11. Inversion of long-lived trace gas emissions using combined Eulerian and Lagrangian chemical transport models

    OpenAIRE

    Rigby, M.; A. J. Manning; R. G. Prinn

    2011-01-01

    We present a method for estimating emissions of long-lived trace gases from a sparse global network of high-frequency observatories, using both a global Eulerian chemical transport model and Lagrangian particle dispersion model. Emissions are derived in a single step after determining sensitivities of the observations to initial conditions, the high-resolution emissions field close to observation points, and larger regions further from the measurements. This method has the several advantages ...

  12. Enhancing the design of in situ chemical barriers with multicomponent reactive transport modeling

    International Nuclear Information System (INIS)

    This paper addresses the need for systematic control of field-scale performance in the emplacement and operation of in situ chemical treatment barriers; in particular, it addresses the issue of how the local coupling of reaction kinetics and material heterogeneities at the laboratory or bench scale can be accurately upscaled to the field. The authors have recently developed modeling analysis tools that can explicitly account for all relevant chemical reactions that accompany the transport of reagents and contaminants through a chemically and physically heterogeneous subsurface rock or soil matrix. These tools are incorporated into an enhanced design methodology for in situ chemical treatment technologies, and the new methodology is demonstrated in the ongoing design of a field experiment for the In Situ Redox Manipulation (ISRM) project at the U.S. Department of Energy (DOE) Hanford Site. The ISRM design approach, which systematically integrates bench-scale and site characterization information, provides an ideal test for the new reactive transport techniques. The need for the enhanced chemistry capability is demonstrated by an example that shows how intra-aqueous redox kinetics can affect the transport of reactive solutes. Simulations are carried out on massively parallel computer architectures to resolve the influence of multiscale heterogeneities on multicomponent, multidimensional reactive transport. The technology will soon be available to design larger-scale remediation schemes

  13. Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling

    Science.gov (United States)

    Leal, Allan M. M.; Blunt, Martin J.; LaForce, Tara C.

    2014-04-01

    Chemical equilibrium calculations are essential for many environmental problems. It is also a fundamental tool for chemical kinetics and reactive transport modelling, since these applications may require hundreds to billions equilibrium calculations in a single simulation. Therefore, an equilibrium method for such critical applications must be very efficient, robust and accurate. In this work we demonstrate the potential effectiveness of a novel Gibbs energy minimisation algorithm for reactive transport simulations. The algorithm includes strategies to converge from poor initial guesses; capabilities to specify non-linear equilibrium constraints such as pH of an aqueous solution and activity or fugacity of a species; a rigorous phase stability test to determine the unstable phases; and a strategy to boost the convergence speed of the calculations to quadratic rates, requiring only few iterations to converge. We use this equilibrium method to solve geochemical problems relevant to carbon storage in saline aquifers, where aqueous, gaseous and minerals phases are present. The problems are formulated to mimic the ones found in kinetics and transport simulations, where a sequence of equilibrium calculations are performed, each one using the previous solution as the initial guess. The efficiency and convergence rates of the calculations are presented, which require an average of 1-2 iterations. These results indicate that critical applications such as chemical kinetics and reactive transport modelling can potentially benefit by using this multiphase equilibrium algorithm.

  14. Modeling lightning-NOx chemistry at sub-grid scale in a global chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Gressent

    2015-12-01

    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 non-linear 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 DSMACC chemical box model, simple plume dispersion simulations and the mesoscale 3-D Meso-NH model. In order to assess the impact of the LNOx plume approach on the NOx and O3 distributions at 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 NOx and O3 decrease at 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 are derived. The calculated variability of NOx and O3 mixing ratios around the mean value according to the known uncertainties on the parameter estimates is 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 (i to reproduce a more realistic lightning NOx chemistry leading to better NOx and O3 distributions at the large scale and (ii focus on other improvements to reduce remaining uncertainties from processes related to NOx chemistry in CTM.

  15. Modelling transport of water and ions and chemical reactions in compacted bentonite - Two flexible modelling platforms

    International Nuclear Information System (INIS)

    ; - solution of the models in the selected approach; - presentation of the results by flexible support of chosen platforms. In order to bind our results to earlier models and carry out verification, we apply in parallel with our tools also the TOUGH2 or TOUGHREACT codes. We are planning to present a new version of our transport and chemical reaction model (RFT, Reactions, Fluxes, Temperature). One new feature will be a saturation model based on tomographical measurements

  16. Cloud-scale model intercomparison of chemical constituent transport in deep convection

    Directory of Open Access Journals (Sweden)

    M. C. Barth

    2007-06-01

    Full Text Available Transport and scavenging of chemical constituents in deep convection is important to understanding the composition of the troposphere and therefore chemistry-climate and air quality issues. High resolution cloud chemistry models have been shown to represent convective processing of trace gases quite well. To improve the representation of sub-grid convective transport and wet deposition in large-scale models, general characteristics, such as species mass flux, from the high resolution cloud chemistry models can be used. However, it is important to understand how these models behave when simulating the same storm. The intercomparison described here examines transport of six species. CO and O3, which are primarily transported, show good agreement among models and compare well with observations. Models that included lightning production of NOx reasonably predict NOx mixing ratios in the anvil compared with observations, but the NOx variability is much larger than that seen for CO and O3. Predicted anvil mixing ratios of the soluble species, HNO3, H2O2, and CH2O, exhibit significant differences among models, attributed to different schemes in these models of cloud processing including the role of the ice phase, the impact of cloud-modified photolysis rates on the chemistry, and the representation of the species chemical reactivity. The lack of measurements of these species in the convective outflow region does not allow us to evaluate the model results with observations.

  17. Cloud-scale model intercomparison of chemical constituent transport in deep convection

    Directory of Open Access Journals (Sweden)

    M. C. Barth

    2007-09-01

    Full Text Available Transport and scavenging of chemical constituents in deep convection is important to understanding the composition of the troposphere and therefore chemistry-climate and air quality issues. High resolution cloud chemistry models have been shown to represent convective processing of trace gases quite well. To improve the representation of sub-grid convective transport and wet deposition in large-scale models, general characteristics, such as species mass flux, from the high resolution cloud chemistry models can be used. However, it is important to understand how these models behave when simulating the same storm. The intercomparison described here examines transport of six species. CO and O3, which are primarily transported, show good agreement among models and compare well with observations. Models that included lightning production of NOx reasonably predict NOx mixing ratios in the anvil compared with observations, but the NOx variability is much larger than that seen for CO and O3. Predicted anvil mixing ratios of the soluble species, HNO3, H2O2, and CH2O, exhibit significant differences among models, attributed to different schemes in these models of cloud processing including the role of the ice phase, the impact of cloud-modified photolysis rates on the chemistry, and the representation of the species chemical reactivity. The lack of measurements of these species in the convective outflow region does not allow us to evaluate the model results with observations.

  18. Evaluation of the performance of four chemical transport models in predicting the aerosol chemical composition in Europe in 2005

    Science.gov (United States)

    Prank, Marje; Sofiev, Mikhail; Tsyro, Svetlana; Hendriks, Carlijn; Semeena, Valiyaveetil; Vazhappilly Francis, Xavier; Butler, Tim; Denier van der Gon, Hugo; Friedrich, Rainer; Hendricks, Johannes; Kong, Xin; Lawrence, Mark; Righi, Mattia; Samaras, Zissis; Sausen, Robert; Kukkonen, Jaakko; Sokhi, Ranjeet

    2016-05-01

    Four regional chemistry transport models were applied to simulate the concentration and composition of particulate matter (PM) in Europe for 2005 with horizontal resolution ~ 20 km. The modelled concentrations were compared with the measurements of PM chemical composition by the European Monitoring and Evaluation Programme (EMEP) monitoring network. All models systematically underestimated PM10 and PM2.5 by 10-60 %, depending on the model and the season of the year, when the calculated dry PM mass was compared with the measurements. The average water content at laboratory conditions was estimated between 5 and 20 % for PM2.5 and between 10 and 25 % for PM10. For majority of the PM chemical components, the relative underestimation was smaller than it was for total PM, exceptions being the carbonaceous particles and mineral dust. Some species, such as sea salt and NO3-, were overpredicted by the models. There were notable differences between the models' predictions of the seasonal variations of PM, mainly attributable to different treatments or omission of some source categories and aerosol processes. Benzo(a)pyrene concentrations were overestimated by all the models over the whole year. The study stresses the importance of improving the models' skill in simulating mineral dust and carbonaceous compounds, necessity for high-quality emissions from wildland fires, as well as the need for an explicit consideration of aerosol water content in model-measurement comparison.

  19. A dispersion model of transport media in radiotracer investigations on selected chemical installations

    International Nuclear Information System (INIS)

    Tracer investigations of media transport through chemical reactors play a significant role in the chemical technology. They provide the basis for the determination of some important process parameters, such as flow character of the transported medium, degree of utilisation of the reactor volume during chemical transitions of substrates or even indicate possible mechanisms of chemical reactions. Determination of the medium flow characteristics is closely connected with the mathematical description of the process - a mathematical model of transport. The method of assessment of radiotracers suitability for the investigation of distillation processes presented in this paper allows to determine, in a simple manner, the parameters of distillation characteristics of the radionuclides, the average distillation temperature, the range of distillation temperatures, a suitable radiochemical purity. These parameters precisely determine the behavior of tracers to be expected in a wide range of variable conditions of the distillation process. Applications of tracer tested in such a manner to the investigations of dynamics of media in the industrial rectification columns has resulted in obtaining a dependable evaluation of the performance of these columns in a wide range of changes of their operational parameters. Particular attention has been paid to dynamics of the liquid [phase on the column plate. A dispersion model of liquid flow with hold-up zones has been proposed for the description of the liquid phase transport in the plate - overall assembly.The model consists of a number of flow and stagnant zones, with mass transfer between them. Another example of practical application of results from radiotracer investigation is an analysis of of phase dynamics in the installations designed for the process of liquefaction of Polish coals by means of their catalytic hydrogenation. For the analysis of phase transport in a reaction vessel various mathematical models were applied with

  20. STRATAQ: A three-dimensional Chemical Transport Model of the stratosphere

    Directory of Open Access Journals (Sweden)

    B. Grassi

    Full Text Available A three-dimensional (3-D Chemical Transport Model (CTM of the stratosphere has been developed and used for a test study of the evolution of chemical species in the arctic lower stratosphere during winter 1996/97. This particular winter has been chosen for testing the model’s capabilities for its remarkable dynamical situation (very cold and strong polar vortex along with the availability of sparse chlorine, HNO3 and O3 data, showing also very low O3 values in late March/April. Due to those unusual features, the winter 1996/97 can be considered an excellent example of the impact of both dynamics and heterogeneous reactions on the chemistry of the stratosphere. Model integration has been performed from January to March 1997 and the resulting long-lived and short-lived tracer fields compared with available measurements. The model includes a detailed gas phase chemical scheme and a parameterization of the heterogeneous reactions occurring on liquid aerosol and polar stratospheric cloud (PSC surfaces. The transport is calculated using a semi-lagrangian flux scheme, forced by meteorological analyses. In such form, the STRATAQ CTM model is suitable for short-term integrations to study transport and chemical evolution related to "real" meteorological situations. Model simulation during the chosen winter shows intense PSC formation, with noticeable local HNO3 capture by PSCs, and the activation of vortex air leading to chlorine production and subsequent O3 destruction. The resulting model fields show generally good agreement with satellite data (MLS and TOMS, although the available observations, due to their limited number and time/space sparse nature, are not enough to effectively constraint the model. In particular, the model seems to perform well in reproducing the rapid processing of air inside the polar vortex on PSC converting reservoir species in active chlorine. In addition, it

  1. Evaluation of a three-dimensional chemical transport model (PMCAMx) in the European domain during the EUCAARI May 2008 campaign

    NARCIS (Netherlands)

    Fountoukis, C.; Racherla, P.N.; Denier Van Der Gon, H.A.C.; Polymeneas, P.; Haralabidis, P.E.; Wiedensohler, A.; Pilinis, C.; Pandis, S.N.

    2011-01-01

    PMCAMx-2008, a detailed three dimensional chemical transport model (CTM), was applied to Europe to simulate the mass concentration and chemical composition of particulate matter (PM) during May 2008. The model includes a state-of-the-art organic aerosol module which is based on the volatility basis

  2. Constraining chemical geothermometry with reactive transport models: An example study of the Dixie Valley geothermal area

    Science.gov (United States)

    Wanner, C.; Peiffer, L.; Spycher, N.; Sonnenthal, E. L.; Iovenitti, J. L.; Kennedy, B. M.

    2012-12-01

    In this study, 1D and 2D reactive transport simulations of the Dixie Valley geothermal area (Nevada, USA) were performed using Toughreact [1] to evaluate the fluid flow pathways and rates of equilibration of hydrothermal fluids. Modeling studies were combined with new multicomponent geothermometry, which is being used to estimate the temperature of geothermal reservoirs based on chemical analysis of geothermal springs. The concept is based on the assumption of chemical equilibrium between the thermal fluid and minerals of the reservoir rock [2]. If re-equilibration occurs between the reservoir at depth and the surface, then the 'deep' chemical signature of the fluid is lost and the obtained reservoir temperature is underestimated. The simulations were run for a vertical cross-section that has been structurally and geologically characterized. Model calibration was performed using available site information such as chemical analysis of geothermal springs, isotherms inferred from geothermal wells and results of a previous flow simulation study [3]. Model runs included the simulation of typical near-surface processes such as dilution, mixing and salt leaching occurring at the Dixie Valley geothermal area. Each reactive transport model produced 'synthetic' waters that were processed using the multicomponent chemical geothermometer code GeoT [4]. This code computes the saturation indices of reservoir minerals as a function of the temperature. Reservoir temperature is inferred when mineral saturation indices all cluster around zero. GeoT results were also compared with classical solute geothermometers (silica, Na-K-(Ca), K-Mg) [5]. Simulation results reveal that a minimum vertical fluid velocity on the order of a meter per day is needed to preserve the geochemical signature of a geothermal reservoir and to predict its temperature. The simulations also show that deep geochemical signatures are well preserved if fracture surfaces are partially coated by secondary minerals

  3. Chemical transport model ozone simulations for spring 2001 over the western Pacific: Regional ozone production and its global impacts

    OpenAIRE

    Wild, O.; M. J. Prather; Akimoto, H; Sundet, J K; Isaksen, I. S. A.; Crawford, J. H.; Davis, D D; M. A. Avery; Kondo, Y.; G. W. Sachse; Sandholm, S. T.

    2004-01-01

    The spatial and temporal variation in ozone production over major source regions in East Asia during the NASA Transport and Chemical Evolution over the Pacific (TRACE-P) measurement campaign in spring 2001 is assessed using a global chemical transport model. There is a strong latitudinal gradient in ozone production in springtime, driven by regional photochemistry, which rapidly diminishes as the season progresses. The great variability in meteorological conditions characteristic of East Asia...

  4. Evaluation of a Three-Dimensional Chemical Transport Model (PMCAMx) in the Mexico City Metropolitan Area

    Science.gov (United States)

    Tsimpidi, A. P.; Karydis, V. A.; Zavala, M.; Lei, W.; Molina, L. T.; Pandis, S. N.

    2007-05-01

    Atmospheric aerosols have adverse effects on human health, contribute to the visibility reduction and influence the energy balance of the planet. A three-dimensional chemical transport model (PMCAMx) (Gaydos et al., 2007) is used to simulate the particular matter (PM) mass composition distribution in the Mexico City Metropolitan Area (MCMA). PMCAMx uses the framework of CAMx (ENVIRON, 2002) modelling the processes of horizontal and vertical advection, horizontal and vertical dispersion, wet and dry deposition, and gas-phase chemistry. In addition to the above, PMCAMx includes three detailed aerosol modules: inorganic aerosol growth (Gaydos et al., 2003; Koo et al., 2003a), aqueous-phase chemistry (Fahey and Pandis, 2001), and secondary organic aerosol formation and growth (Koo et al., 2004). The aerosol thermodynamic model ISORROPIA has been improved as it now simulates explicitly the chemistry of Ca, Mg, and K salts and is linked to PMCAMx. The hybrid approach (Koo et al., 2003b) for modelling aerosol dynamics is applied in order to accurately simulate the inorganic components in coarse mode. This approach assumes that the smallest particles are in equilibrium while the condensation/evaporation equation is solved for the larger ones. The new CMU organic aerosol model, which is based on the splitting of the organic aerosol volatility range in discrete bins, is also used. The model predictions are evaluated against the PM and vapour concentration measurements from the MCMA-2003 Campaign (Molina et al., 2007). References Gaydos, T., Pinder, R., Koo, B., Fahey, Κ., Yarwood, G., and Pandis, S. N., (2007). Development and application of a three-dimensional Chemical Transport Model, PMCAMx. Atmospheric Environment, in press. ENVIRON (2002). User's guide to the comprehensive air quality model with extensions (CAMx). Version 3.10. Report prepared by ENVIRON International corporation, Novato, CA Gaydos, T., Koo, B., and Pandis, S. N., (2003). Development and application of

  5. Latest development of a chemical model combined with an atmospheric transport model in CERES NRBC-E

    International Nuclear Information System (INIS)

    CERES NRBC-E is an operational platform, developed by CEA DAM that is used to assess the impact on the environment and on health of atmospheric releases of radiological, chemical and biological elements. The last development takes into account the chemical reactions occurring during the atmospheric transport. The chemical reaction model between the species in gaseous phases and aqueous phases is based on the DSMACC code (Dynamically Simple Model for Atmospheric Chemical Complexity), on the preprocessor KPP (kinetic Pre-processor) and the TUV (Tropospheric Ultraviolet-photolysis). A preliminary version of CERES NRBC-E is available for testing. The atmospheric dispersion of an ammoniac release has been computed. Results show that taking into account chemical reactions occurring between OH radicals and ammoniac, leads to a reduction of the atmospheric ratio of NH3. The next step will be to include in CERES NRBC-E the chemical reactions that happen between the atmospheric releases and the aqueous phase generated by the presence of fog and clouds

  6. Deduction of emissions of source gases using an objective inversion algorithm and a chemical transport model

    Science.gov (United States)

    Brown, Margaret

    1993-01-01

    An inversion algorithm, constructed to deduce the emissions of a source gas required to produce a specified surface concentration, is applied to the observed surface concentrations of CFC 11, methylchloroform, and methane, using a two-dimensional chemical transport model. The information utilized for this deduction process is limited to the measured atmospheric concentration of the source gas, including the associated standard deviations of these measurements. In this way the amount of objective information available in these measurements is assessed. The algorithm is shown to be capable of producing a latitudinal emissions distribution as well as the error bounds on the deduced emission distribution. The 'ill posed' nature of this inverse problem is discussed as well as the implications this has on the spatial and temporal resolution at which emissions can be resolved. Finally, a methane emission distribution is deduced which has the expected seasonal variations and consistent with results from other, more subjective, deduction studies.

  7. Status of the solar and infrared radiation submodels in the LLNL 1-D and 2-D chemical-transport models

    International Nuclear Information System (INIS)

    The authors have implemented a series of state of the art radiation transport submodels in previously developed one dimensional and two dimensional chemical transport models of the troposphere and stratosphere. These submodels provide the capability of calculating accurate solar and infrared heating rates. They are a firm basis for further radiation submodel development as well as for studying interactions between radiation and model dynamics under varying conditions of clear sky, clouds, and aerosols. 37 refs., 3 figs

  8. Application of a chemical ion exchange model to transport cask surface decontamination

    International Nuclear Information System (INIS)

    Radionuclide contamination of stainless steel surfaces occurs during submersion in a spent fuel storage pool, Subsequent release or desorption of these contaminants from a nuclear fuel transportation cask surface under varying environmental conditions occasionally results in the phenomenon known as contamination 'weeping'. Experiments have been conducted to determine the applicability of a chemical ion exchange model to characterise the problem of cask contamination and release. Surface charge characteristics of Cr2O3 and stainless steel (304) powders have been measured to determine the potential for ion exchange at metal oxide-aqueous interfaces. The solubility of Co and Cs electrolytes at varying pH and the absorption characteristics of these ions on Cr2O3 and stainless steel powders in aqueous slurries have been studied. Experiments show that Co ions do reversibly absorb on these powder surfaces and, more specifically, that absorption occurs in the nominal pH range (pH = 4-6) of a boric acid moderated spent fuel pool. Desorption has been demonstrated to occur at pH≤3. Cs+ ions also have been shown to have an affinity for these surfaces although the reversibility of Cs+ bonding by H+ ion exchange has not been fully demonstrated. These results have significant implications for effective decontamination and coating processes used on nuclear fuel transportation casks. (author)

  9. Application of a chemical ion exchange model to transport cask surface decontamination

    International Nuclear Information System (INIS)

    Radionuclide contamination of stainless steel surfaces occur during submersion in a spent fuel storage pool. Subsequent release or desorption of these contaminants from a nuclear fuel transportation cask surface under varying environmental conditions occasionally results in the phenomenon known as contamination ''weeping.'' Experiments have been conducted to determine the applicability of a chemical ion-exchange model to characterize the problem of cask contamination and release. Surface charge characteristics of Cr2O3 and stainless steel (304) powders have been measured to determine the potential for ion exchange at metal oxide -- aqueous interfaces. The solubility of Co and Cs electrolytes at varying pH and the absorption characteristics of these ions on Cr2O3 and stainless steel powders in aqueous slurries have been studied. Experiments show that Co ions do reversibly adsorb on these powder surfaces and, more specifically, that adsorption occurs in the nominal pH range (pH = 4--6) of a boric acid-moderated spent fuel pool. Desorption has been demonstrated to occur at pH ≤ 3. Cs ions also have been shown to have an affinity for these surfaces although the reversibility of Cs+ bonding by H+ ion exchange has not been fully demonstrated. These results have significant implications for effective decontamination and coating processes used on nuclear fuel transportation casks. 8 refs., 5 figs

  10. Development of a Global Tropospheric Aerosol Chemical Transport Model MASINGAR and its Application to the Dust Storm Forecasting

    Science.gov (United States)

    Tanaka, T. Y.

    2002-12-01

    We are developing a new three-dimensional aerosol chemical transport model coupled with the MRI/JMA98 GCM, named Model of Aerosol Species IN the Global AtmospheRe (MASINGAR), for the study of atmospheric aerosols and related trace species. MASINGAR treats four major aerosol species that include nss-sulfate, carbonaceous, mineral dust, and sea-salt aerosols. The model accounts for large-scale advective transport, subgrid-scale eddy diffusive and convective transport, surface emission and deposition, wet deposition, as well as chemical reactions. The advective transport is calculated using the semi-Lagrangian transport scheme. Parameterization of convective transport is based on the convective mass flux by Arakawa-Schubert scheme. The space and time resolution of the model are variable, with a standard resolution of T42 (2.8ox2.8o) and 30 levels (up to 0.8hPa). In addition, the model has a built-in four-dimensional data assimilation with assimilated meteorological field, which enables the model to perform a realistic simulation on a specific period and short-period forecast of aerosols. The model was applied to the numerical forecasting of dust storm in spring, 2002, when the first intensive observational period of Aeolian Dust Experiment on the Climatic impact (ADEC) project was conducted. The model simulation of mineral dust aerosol suggests that the synoptic scale aerosol events can be simulated by MASINGAR.

  11. Solar response in tropical stratospheric ozone: a 3-D chemical transport model study using ERA reanalyses

    Directory of Open Access Journals (Sweden)

    S. Dhomse

    2011-12-01

    Full Text Available We have used an off-line 3-D chemical transport model (CTM to investigate the 11-yr solar cycle response in tropical stratospheric ozone. The model is forced with European Centre for Medium-Range Weather Forecasts (ECMWF (reanalysis (ERA-40/operational and ERA-Interim data for the 1979–2005 time period. We have compared the modelled solar response in ozone to observation-based data sets that are constructed using satellite instruments such as Total Ozone Mapping Spectrometer (TOMS, Solar Backscatter UltraViolet instrument (SBUV, Stratospheric Aerosol and Gas Experiment (SAGE and Halogen Occultation Experiment (HALOE. A significant difference is seen between simulated and observed ozone during the 1980s, which is probably due to inhomogeneities in the ERA-40 reanalyses. In general, the model with ERA-Interim dynamics shows better agreement with the observations from 1990 onwards than with ERA-40. Overall both standard model simulations are partially able to simulate a "double peak"-structured ozone solar response with a minimum around 30 km, and these are in better agreement with HALOE than SAGE-corrected SBUV (SBUV/SAGE or SAGE-based data sets. In the tropical lower stratosphere (TLS, the modelled solar response with time-varying aerosols is amplified through aliasing with a volcanic signal, as the model overestimates ozone loss during high aerosol loading years. However, the modelled solar response with fixed dynamics and constant aerosols shows a positive signal which is in better agreement with SBUV/SAGE and SAGE-based data sets in the TLS. Our model simulations suggests that photochemistry contributes to the ozone solar response in this region. The largest model-observation differences occur in the upper stratosphere where SBUV/SAGE and SAGE-based data show a significant (up to 4% solar response whereas the standard model and HALOE do not. This is partly due to a positive solar response in the ECMWF upper stratospheric temperatures which

  12. Inversion of long-lived trace gas emissions using combined Eulerian and Lagrangian chemical transport models

    Directory of Open Access Journals (Sweden)

    M. Rigby

    2011-05-01

    Full Text Available We present a method for estimating emissions of long-lived trace gases from a sparse global network of high-frequency observatories, using both a global Eulerian chemical transport model and Lagrangian particle dispersion model. Emissions are derived in a single step after determining sensitivities of the observations to initial conditions, the high-resolution emissions field close to observation points, and larger regions further from the measurements. This method has the several advantages over inversions using one type of model alone, in that: high-resolution simulations can be carried out in limited domains close to the measurement sites, with lower resolution being used further from them; the influence of errors due to aggregation of emissions close to the measurement sites can be minimized; assumptions about boundary conditions to the Lagrangian model do not need to be made, since the entire emissions field is estimated; any combination of appropriate models can be used, with no code modification. Because the sensitivity to the entire emissions field is derived, the estimation can be carried out using traditional statistical methods without the need for multiple steps in the inversion. We demonstrate the utility of this approach by determining global SF6 emissions using measurements from the Advanced Global Atmospheric Gases Experiment (AGAGE between 2007 and 2009. The global total and large-scale patterns of the derived emissions agree well with previous studies, whilst allowing emissions to be determined at higher resolution than has previously been possible, and improving the agreement between the modeled and observed mole fractions at some sites.

  13. Inversion of long-lived trace gas emissions using combined Eulerian and Lagrangian chemical transport models

    Directory of Open Access Journals (Sweden)

    M. Rigby

    2011-09-01

    Full Text Available We present a method for estimating emissions of long-lived trace gases from a sparse global network of high-frequency observatories, using both a global Eulerian chemical transport model and Lagrangian particle dispersion model. Emissions are derived in a single step after determining sensitivities of the observations to initial conditions, the high-resolution emissions field close to observation points, and larger regions further from the measurements. This method has the several advantages over inversions using one type of model alone, in that: high-resolution simulations can be carried out in limited domains close to the measurement sites, with lower resolution being used further from them; the influence of errors due to aggregation of emissions close to the measurement sites can be minimized; assumptions about boundary conditions to the Lagrangian model do not need to be made, since the entire emissions field is estimated; any combination of appropriate models can be used, with no code modification. Because the sensitivity to the entire emissions field is derived, the estimation can be carried out using traditional statistical methods without the need for multiple steps in the inversion. We demonstrate the utility of this approach by determining global SF6 emissions using measurements from the Advanced Global Atmospheric Gases Experiment (AGAGE between 2007 and 2009. The global total and large-scale patterns of the derived emissions agree well with previous studies, whilst allowing emissions to be determined at higher resolution than has previously been possible, and improving the agreement between the modeled and observed mole fractions at some sites.

  14. Constrained positive matrix factorization: Elemental ratios, spatial distinction, and chemical transport model source contributions

    Science.gov (United States)

    Sturtz, Timothy M.

    Source apportionment models attempt to untangle the relationship between pollution sources and the impacts at downwind receptors. Two frameworks of source apportionment models exist: source-oriented and receptor-oriented. Source based apportionment models use presumed emissions and atmospheric processes to estimate the downwind source contributions. Conversely, receptor based models leverage speciated concentration data from downwind receptors and apply statistical methods to predict source contributions. Integration of both source-oriented and receptor-oriented models could lead to a better understanding of the implications sources have on the environment and society. The research presented here investigated three different types of constraints applied to the Positive Matrix Factorization (PMF) receptor model within the framework of the Multilinear Engine (ME-2): element ratio constraints, spatial separation constraints, and chemical transport model (CTM) source attribution constraints. PM10-2.5 mass and trace element concentrations were measured in Winston-Salem, Chicago, and St. Paul at up to 60 sites per city during two different seasons in 2010. PMF was used to explore the underlying sources of variability. Information on previously reported PM10-2.5 tire and brake wear profiles were used to constrain these features in PMF by prior specification of selected species ratios. We also modified PMF to allow for combining the measurements from all three cities into a single model while preserving city-specific soil features. Relatively minor differences were observed between model predictions with and without the prior ratio constraints, increasing confidence in our ability to identify separate brake wear and tire wear features. Using separate data, source contributions to total fine particle carbon predicted by a CTM were incorporated into the PMF receptor model to form a receptor-oriented hybrid model. The level of influence of the CTM versus traditional PMF was

  15. Modelling system for simulating the transport of oil and chemical spills in the sea

    International Nuclear Information System (INIS)

    The building, functioning and benefit of an easy-to-use simulation and forecasting system are described. The user cam simulate the transport of an oil or chemical spill by the wind and currents in order to plan sanitation and containment actions

  16. The impact of soil uptake on the global distribution of molecular hydrogen: chemical transport model simulation

    Directory of Open Access Journals (Sweden)

    H. Yashiro

    2011-07-01

    Full Text Available The global tropospheric distribution of molecular hydrogen (H2 and its uptake by the soil are simulated using a model called CHemical AGCM (atmospheric general circulation model for the Study of the Environment and Radiative forcing (CHASER, which incorporates a two-layered soil diffusion/uptake process component. The simulated distribution of deposition velocity over land is influenced by regional climate, and has a global average of 3.3×10−2 cm s−1. In the region north of 30° N, the amount of soil uptake shows a large seasonal variation corresponding to change in biological activity due to soil temperature and change in diffusion suppression by snow cover. In the temperate and humid regions in the mid- to low- latitudes, the uptake is mostly influenced by the soil air ratio, which controls the gas diffusivity in the soil. In the semi-arid regions, water stress and high temperatures contribute to the reduction of biological activity, as well as to the seasonal variation in the deposition velocity. A comparison with the observations shows that the model reproduces both the distribution and seasonal variation of H2 relatively well. The global burden and tropospheric lifetime of H2 are 150 Tg and 2.0 yr, respectively. The seasonal variation in H2 mixing ratios at the northern high latitudes is mainly controlled by a large seasonal change in the soil uptake. In the Southern Hemisphere, seasonal change in net chemical production and inter-hemispheric transport are the dominant causes of the seasonal cycle, while large biomass burning contributes significantly to the seasonal variation in the tropics and subtropics. Both observations and the model show large inter-annual variations, especially for the period 1997–1998, associated with large biomass burning in the tropics and at Northern Hemisphere high latitudes. The soil uptake shows relatively small inter-annual variability

  17. Heat and Moisture Transport in Unsaturated Porous Media -- A Coupled Model in Terms of Chemical Potential

    OpenAIRE

    Sullivan, Eric

    2013-01-01

    Transport phenomena in porous media are commonplace in our daily lives. Examples and applications include heat and moisture transport in soils, baking and drying of food stuffs, curing of cement, and evaporation of fuels in wild fires. Of particular interest to this study are heat and moisture transport in unsaturated soils. Historically, mathematical models for these processes are derived by coupling classical Darcy's, Fourier's, and Fick's laws with volume averaged conservation of mass and ...

  18. Validation of MIKE 11 Model Simulated Data for Biochemical and Chemical Oxygen Demands Transport

    Directory of Open Access Journals (Sweden)

    Mahdieh Eisakhani

    2012-01-01

    Full Text Available Problem statement: The aim of the study was to model the discharge, biochemical and chemical oxygen demands (BOD and COD loads in each cross section of Bertam River in Cameron Highlands, Malaysia. Cameron Highlands form the headwater catchment for two major rivers of the lowlands; Pahang River and Perak River. On the other hand, Cameron Highlands is undergoing rapid development as a popular tourist destination and an area exploited for growing of temperature vegetables, fruits and flowers. It is also a mountainous area subjected to torrential tropical showers. The condition of Bertam River as one of the main rivers in Cameron Highlands has degraded over the years in terms of water pollution and river environment. Approach: Therefore, MIKE 11 a one-dimensional hydrodynamic simulation program was utilized to model stream flow transport and water quality processing in the river system. The model was used to generate the river outflow and simulate BOD and COD concentrations in each cross section of Bertam River. Hydrodynamic Module (HD which uses an implicit, finite difference solver was applied to calculate water level and flow for the river. Next, Rainfall-Runoff Module (RR which is include unit hydrograph method and lumped conceptual continuous hydrological model was used to combine the meteorological data of the study area to MIKE 11 simulation system. Finally, Advection-Dispersion Module (AD was used for transported BOD and COD concentrations calculation. Results: Water quality results show the BOD5 varies from 1-2 mg L-1 during pre-monsoon and from 4-10 mg L-1 during post-monsoon. The COD between 39-49 mg L-1 was observed during High Water Flow (HWF. Much lower concentration was detected during Average Water Flow (AWF which was between 10-14 mg L-1. The comparative analysis between measured and simulated data showed that MIKE 11 is able to predict sufficiently accurate BOD and COD loads at the catchment outlet especially during AWF. Conclusion

  19. Gas-phase chemistry in the online multiscale NMMB/BSC Chemical Transport Model: Description and evaluation at global scale

    OpenAIRE

    Badia, Alba; JORBA Oriol; Voulgarakis, Apostolos; Dabdub, Donald; Pérez, Carlos; Hilboll, Andreas; Gonçalves, María; Janjic, Zavisa

    2016-01-01

    This paper presents a comprehensive description and benchmark evaluation of the tropospheric gas-phase chemistry component of the NMMB/BSC Chemical Transport Model (NMMB/BSC-CTM), an online chemical weather prediction system conceived for both the regional and the global scale. We provide an extensive evaluation of a global annual cycle simulation using a variety of background surface stations (EMEP, WDCGG and CASTNET), ozonesondes (WOUDC, CMD and SHADOZ), aircraft data (MOZAIC and several ca...

  20. Stratospheric O3 changes during 2001–2010: the small role of solar flux variations in a chemical transport model

    OpenAIRE

    S. S. Dhomse; Chipperfield, M. P.; Feng, W.; Ball, W. T.; Unruh, Y. C.; Haigh, J. D.; N. A. Krivova; Solanki, S. K.; A. K. Smith

    2013-01-01

    Solar spectral fluxes (or irradiance) measured by the SOlar Radiation and Climate Experiment (SORCE) show different variability at ultraviolet (UV) wavelengths compared to other irradiance measurements and models (e.g. NRL-SSI, SATIRE-S). Some modelling studies have suggested that stratospheric/lower mesospheric O3 changes during solar cycle 23 (1996–2008) can only be reproduced if SORCE solar fluxes are used. We have used a 3-D chemical transport model (CTM), forced by mete...

  1. Computer model for the transport and chemical reaction of debris in direct containment heating experiments

    International Nuclear Information System (INIS)

    The transport and chemical reaction of debris is a problem of current interest in the study of certain nuclear reactor accident scenarios. In some situations, debris from the core of a reactor could be expelled into the atmosphere inside a reactor containment building. The debris would then heat the gas, resulting in an increase in the pressure in the containment. Furthermore, the exothermic reaction of the debris with the oxygen in the air would cause additional heating of the atmosphere. The present work is part of a study being carried out to determine whether this heating will be sufficient to place the integrity of the containment building at risk due to overpressurization. The authors have developed methods for computer simulation of some of the physical processes involved in such direct containment heating (DCH) configurations. In this paper, these numerical algorithms are used to model experiments pertinent to the reactor debris dispersal problem. The resulting computer code, referred to as Kiva-DCH, has been applied to the simulation of experiments performed in the Surtsey facility at Sandia National Laboratories in Albuquerque, New Mexico. It is found that the computational results agree well with those obtained from an experiment conducted at modest debris mass

  2. The impact of soil uptake on the global distribution of molecular hydrogen: chemical transport model simulation

    Directory of Open Access Journals (Sweden)

    H. Yashiro

    2011-02-01

    Full Text Available The molecular hydrogen (H2 in the troposphere is highly influenced by the strength of H2 uptake by the terrestrial soil surface. The global distribution of H2 and its uptake by the soil are simulated by using a model called CHemical AGCM for Study of Environment and Radiative forcing (CHASER, which incorporates a 2-layered soil diffusion/uptake process component. The simulated distribution of deposition velocity over land reflects regional climate and has a global average of 3.3 × 10−2 cm s−1. In the region north of 30° N, the amount of soil uptake increases, particularly in the summer. However, the increase in the uptake becomes smaller in the winter season due to snow cover and a reduction in the biological activity at low temperatures. In the temperate and humid regions in the mid- and low-latitudes, the uptake is mostly influenced by the soil air ratio, which controls the gas diffusivity in the soil. In the semi-arid region, water stress and high temperature contribute to the reduction of biological activity, as well as to the seasonal variation in the deposition velocity. The comparison with the observations shows that the model reproduces both the distribution and seasonal variation of H2 relatively well. The global burden and tropospheric lifetime are 150 Tg and 2.0 yr, respectively. The seasonal variation of H2 in the northern high latitude is mainly controlled by the large seasonal change in soil uptake. In the Southern Hemisphere, the seasonal change in the net chemical production and inter-hemispheric transport are the dominant cause of the seasonal cycle. Large biomass burning impacts the magnitude of seasonal variation mainly in the tropics and subtropics. Both observation and model show large inter-annual variation, especially for the period 1997–1998, associated with the large biomass burning in tropics and northern high-latitudes. The soil uptake

  3. Effect of chemical degradation on fluxes of reactive compounds – a study with a stochastic Lagrangian transport model

    Directory of Open Access Journals (Sweden)

    J. Rinne

    2012-06-01

    Full Text Available In the analyses of VOC fluxes measured above plant canopies, one usually assumes the flux above canopy to equal the exchange at the surface. Thus one assumes the chemical degradation to be much slower than the turbulent transport. We used a stochastic Lagrangian transport model in which the chemical degradation was described as first order decay in order to study the effect of the chemical degradation on above canopy fluxes of chemically reactive species. With the model we explored the sensitivity of the ratio of the above canopy flux to the surface emission on several parameters such as chemical lifetime of the compound, friction velocity, stability, and canopy density. Our results show that friction velocity and chemical lifetime affected the loss during transport the most. The canopy density had a significant effect if the chemically reactive compound was emitted from the forest floor. We used the results of the simulations together with oxidant data measured during HUMPPA-COPEC-2010 campaign at a Scots pine site to estimate the effect of the chemistry on fluxes of three typical biogenic VOCs, isoprene, α-pinene, and β-caryophyllene. Of these, the chemical degradation had a major effect on the fluxes of the most reactive species β-caryophyllene, while the fluxes of α-pinene were affected during nighttime. For these two compounds representing the mono- and sesquiterpenes groups, the effect of chemical degradation had also a significant diurnal cycle with the highest chemical loss at night. The different day and night time loss terms need to be accounted for, when measured fluxes of reactive compounds are used to reveal relations between primary emission and environmental parameters.

  4. Comparisons of physical and chemical sputtering in high density divertor plasmas with the Monte Carlo Impurity (MCI) transport model

    International Nuclear Information System (INIS)

    The MCI transport model was used to compare chemical and physical sputtering for a DIII-D divertor plasma near detachment. With physical sputtering alone the integrated carbon influx was 8.4 x 1019 neutral/s while physical plus chemical sputtering produced an integrated carbon influx of 1.7 x 1021 neutrals/s. The average carbon concentration in the computational volume increased from 0.012% with only physical sputtering to 0.182% with both chemical and physical sputtering. This increase in the carbon inventory produced more radiated power which is in better agreement with experimental measurements

  5. Optimization of air monitoring networks using chemical transport model and search algorithm

    Science.gov (United States)

    Araki, Shin; Iwahashi, Koki; Shimadera, Hikari; Yamamoto, Kouhei; Kondo, Akira

    2015-12-01

    Air monitoring network design is a critical issue because monitoring stations should be allocated properly so that they adequately represent the concentrations in the domain of interest. Although the optimization methods using observations from existing monitoring networks are often applied to a network with a considerable number of stations, they are difficult to be applied to a sparse network or a network under development: there are too few observations to define an optimization criterion and the high number of potential monitor location combinations cannot be tested exhaustively. This paper develops a hybrid of genetic algorithm and simulated annealing to combine their power to search a big space and to find local optima. The hybrid algorithm as well as the two single algorithms are applied to optimize an air monitoring network of PM2.5, NO2 and O3 respectively, by minimization of the mean kriging variance derived from simulated values of a chemical transport model instead of observations. The hybrid algorithm performs best among the algorithms: kriging variance is on average about 4% better than for GA and variability between trials is less than 30% compared to SA. The optimized networks for the three pollutants are similar and maps interpolated from the simulated values at these locations are close to the original simulations (RMSE below 9% relative to the range of the field). This also holds for hourly and daily values although the networks are optimized for annual values. It is demonstrated that the method using the hybrid algorithm and the model simulated values for the calculation of the mean kriging variance is of benefit to the optimization of air monitoring networks.

  6. Modeling the coupling between flow and transport developed by chemical reactions and density differences using TOUGHREACT.

    OpenAIRE

    Kim, Jeongkon; Scwartz, Franklin W.; Shi, Jianyou; Xu, Tianfu

    2003-01-01

    A complex pattern of coupling between fluid flow and mass transport develops when heterogeneous reactions occur. For instance, dissolution and precipitation reactions can change the physical properties of a medium, such as permeability and pore geometry. These changes influence fluid flow, which in turn impact the composition of dissolved constituents and solid-phase, and the rate and direction of advective transport. Two-dimensional modeling studies using TOUGHREACT were conducted to i...

  7. Inferring global and regional methane sources and sinks using isotopic observations and atmospheric chemical transport models

    Science.gov (United States)

    Rigby, M. L.; Wenger, A.; O'Doherty, S.; Lunt, M. F.; Ganesan, A.; Manning, A.; Prinn, R. G.

    2015-12-01

    Measurements of the major isotopologues of atmospheric methane have the potential to improve our understanding of the methane budget at the global and regional scale. Using global and regional chemical transport models, we can predict the atmospheric variations in 13C-CH4 and D-CH4, for given assumptions about source isotope ratios and fractionation due to methane sinks. This information can then be used to test the impact that various measurement techniques, technologies and sampling strategies have on our knowledge of the methane budget. We show that, at the global scale, an extensive and accurate network of isotopic measurements can lead to a reduction in the uncertainties in the major global sources. Furthermore, measurements of the D/H ratio in methane may provide some level of uncertainty reduction in the magnitude of the OH sink. Uncertainties can be reduced with improved precision and accuracy of the atmospheric observations. However, to make the most of an atmospheric methane isotope network, we show that the characterisation of source isotope ratios must also be improved. Finally, we put the theory into practice by deriving sector-specific methane sources at the national scale using 13C-CH4 samples collected as part of the Greenhouse gAs Uk and Global Emissions (GAUGE) project. GAUGE measurements are made from a tall tower site to the east of the UK, a background station on the west coast of Ireland and during intensive aircraft sampling campaigns. We will discuss the challenges and benefits associated with adding isotopic information to a national greenhouse gas sampling network and outline a strategy for improvements in the future.

  8. Radiative Effect of Clouds on Tropospheric Chemistry in a Global Three-Dimensional Chemical Transport Model

    Science.gov (United States)

    Liu, Hongyu; Crawford, James H.; Pierce, Robert B.; Norris, Peter; Platnick, Steven E.; Chen, Gao; Logan, Jennifer A.; Yantosca, Robert M.; Evans, Mat J.; Kittaka, Chieko; Feng, Yan; Tie, Xuexi

    2006-01-01

    Clouds exert an important influence on tropospheric photochemistry through modification of solar radiation that determines photolysis frequencies (J-values). We assess the radiative effect of clouds on photolysis frequencies and key oxidants in the troposphere with a global three-dimensional (3-D) chemical transport model (GEOS-CHEM) driven by assimilated meteorological observations from the Goddard Earth Observing System data assimilation system (GEOS DAS) at the NASA Global Modeling and Assimilation Office (GMAO). We focus on the year of 2001 with the GEOS-3 meteorological observations. Photolysis frequencies are calculated using the Fast-J radiative transfer algorithm. The GEOS-3 global cloud optical depth and cloud fraction are evaluated and generally consistent with the satellite retrieval products from the Moderate Resolution Imaging Spectroradiometer (MODIS) and the International Satellite Cloud Climatology Project (ISCCP). Results using the linear assumption, which assumes linear scaling of cloud optical depth with cloud fraction in a grid box, show global mean OH concentrations generally increase by less than 6% because of the radiative effect of clouds. The OH distribution shows much larger changes (with maximum decrease of approx.20% near the surface), reflecting the opposite effects of enhanced (weakened) photochemistry above (below) clouds. The global mean photolysis frequencies for J[O1D] and J[NO2] in the troposphere change by less than 5% because of clouds; global mean O3 concentrations in the troposphere increase by less than 5%. This study shows tropical upper tropospheric O3 to be less sensitive to the radiative effect of clouds than previously reported (approx.5% versus approx.20-30%). These results emphasize that the dominant effect of clouds is to influence the vertical redistribution of the intensity of photochemical activity while global average effects remain modest, again contrasting with previous studies. Differing vertical distributions

  9. Sensitivity of chemistry-transport model simulations to the duration of chemical and transport operators: a case study with GEOS-Chem v10-01

    Science.gov (United States)

    Philip, Sajeev; Martin, Randall V.; Keller, Christoph A.

    2016-05-01

    Chemistry-transport models involve considerable computational expense. Fine temporal resolution offers accuracy at the expense of computation time. Assessment is needed of the sensitivity of simulation accuracy to the duration of chemical and transport operators. We conduct a series of simulations with the GEOS-Chem chemistry-transport model at different temporal and spatial resolutions to examine the sensitivity of simulated atmospheric composition to operator duration. Subsequently, we compare the species simulated with operator durations from 10 to 60 min as typically used by global chemistry-transport models, and identify the operator durations that optimize both computational expense and simulation accuracy. We find that longer continuous transport operator duration increases concentrations of emitted species such as nitrogen oxides and carbon monoxide since a more homogeneous distribution reduces loss through chemical reactions and dry deposition. The increased concentrations of ozone precursors increase ozone production with longer transport operator duration. Longer chemical operator duration decreases sulfate and ammonium but increases nitrate due to feedbacks with in-cloud sulfur dioxide oxidation and aerosol thermodynamics. The simulation duration decreases by up to a factor of 5 from fine (5 min) to coarse (60 min) operator duration. We assess the change in simulation accuracy with resolution by comparing the root mean square difference in ground-level concentrations of nitrogen oxides, secondary inorganic aerosols, ozone and carbon monoxide with a finer temporal or spatial resolution taken as "truth". Relative simulation error for these species increases by more than a factor of 5 from the shortest (5 min) to longest (60 min) operator duration. Chemical operator duration twice that of the transport operator duration offers more simulation accuracy per unit computation. However, the relative simulation error from coarser spatial resolution generally

  10. A fugacity approach for modeling the transport of airborne organic chemicals in an air/plant/soil system

    International Nuclear Information System (INIS)

    An important issue facing both public and private agencies is the identification and quantification of exposures by indirect pathways to toxic chemicals released to the atmosphere. With recent public concerns over pesticides such as malathion and alar in foods, greater attention is being given to the process of chemical uptake by plants. Whether chemicals taken up by plants can accumulate and ultimately enter the human food chain are important questions for determining health risks and safe levels of toxic air-pollutant emissions and pesticide application. A number of plant-toxicokinetic, or ''botanicokinetic,'' models have been developed to give estimates of how chemicals are partitioned and transported within plants. In this paper, we provide a brief review of these models, describing their main features and listing some of their advantages and disadvantages. We then describe and demonstrate a five-compartment air/plant/soil model, which builds on and extends the features included in previous models. We apply this model to the steady-state chemical partitioning of perchloroethylene, hexachlorobenzene, and 2,3,7,8-tetrachlorodibenzo-p-dioxin in grass as test cases. We conclude with a discussion of the advantages and limitations of the model

  11. Transport modeling

    Institute of Scientific and Technical Information of China (English)

    R.E. Waltz

    2007-01-01

    @@ There has been remarkable progress during the past decade in understanding and modeling turbulent transport in tokamaks. With some exceptions the progress is derived from the huge increases in computational power and the ability to simulate tokamak turbulence with ever more fundamental and physically realistic dynamical equations, e.g.

  12. Modeling lightning-NOx chemistry on a sub-grid scale in a global chemical transport model

    Science.gov (United States)

    Gressent, Alicia; Sauvage, Bastien; Cariolle, Daniel; Evans, Mathew; Leriche, Maud; Mari, Céline; Thouret, Valérie

    2016-05-01

    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 related to NOx chemistry in CTM.

  13. A review of approaches to estimate wildfire plume injection height within large scale atmospheric chemical transport models – Part 1

    Directory of Open Access Journals (Sweden)

    R. Paugam

    2015-03-01

    Full Text Available Landscape fires produce smoke containing a very wide variety of chemical species, both gases and aerosols. For larger, more intense fires that produce the greatest amounts of emissions per unit time, the smoke tends initially to be transported vertically or semi-vertically close by the source region, driven by the intense heat and convective energy released by the burning vegetation. The column of hot smoke rapidly entrains cooler ambient air, forming a rising plume within which the fire emissions are transported. This characteristics of this plume, and in particular the height to which it rises before releasing the majority of the smoke burden into the wider atmosphere, are important in terms of how the fire emissions are ultimately transported, since for example winds at different altitudes maybe quite different. This difference in atmospheric transport then may also affect the longevity, chemical conversion and fate of the plumes chemical consituents, with for example very high plume injection heights being associated with extreme long-range atmospheric transport. Here we review how such landscape-scale fire smoke plume injection heights are represented in larger scale atmospheric transport models aiming to represent the impacts of wildfire emissions on component of the Earth system. The use of satellite Earth observation (EO data is commonly used for this, and detail the EO datasets capable of being used to remotely assess wildfire plume height distributions and the driving characteristics of the causal fires. We also discus both the physical mechanisms and dynamics taking place in fire plumes, and investigate the efficiency and limitations of currently available injection height parameterizations. Finally, we conclude by suggestion some future parameterization developments and ideas on EO data selection that maybe relevant to the instigation of enhanced methodologies aimed at injection height representation.

  14. A review of approaches to estimate wildfire plume injection height within large-scale atmospheric chemical transport models

    Science.gov (United States)

    Paugam, R.; Wooster, M.; Freitas, S.; Martin, M. Val

    2016-01-01

    Landscape fires produce smoke containing a very wide variety of chemical species, both gases and aerosols. For larger, more intense fires that produce the greatest amounts of emissions per unit time, the smoke tends initially to be transported vertically or semi-vertically close by the source region, driven by the intense heat and convective energy released by the burning vegetation. The column of hot smoke rapidly entrains cooler ambient air, forming a rising plume within which the fire emissions are transported. The characteristics of this plume, and in particular the height to which it rises before releasing the majority of the smoke burden into the wider atmosphere, are important in terms of how the fire emissions are ultimately transported, since for example winds at different altitudes may be quite different. This difference in atmospheric transport then may also affect the longevity, chemical conversion, and fate of the plumes chemical constituents, with for example very high plume injection heights being associated with extreme long-range atmospheric transport. Here we review how such landscape-scale fire smoke plume injection heights are represented in larger-scale atmospheric transport models aiming to represent the impacts of wildfire emissions on component of the Earth system. In particular we detail (i) satellite Earth observation data sets capable of being used to remotely assess wildfire plume height distributions and (ii) the driving characteristics of the causal fires. We also discuss both the physical mechanisms and dynamics taking place in fire plumes and investigate the efficiency and limitations of currently available injection height parameterizations. Finally, we conclude by suggesting some future parameterization developments and ideas on Earth observation data selection that may be relevant to the instigation of enhanced methodologies aimed at injection height representation.

  15. NUMERICAL SIMULATION WITH A COMPREHENSIVE CHEMICAL TRANSPORT MODEL OF NITRATE, SULFATE, AND AMMONIUM AEROSOL DISTRIBUTIONS OVER EAST ASIA

    Institute of Scientific and Technical Information of China (English)

    Meigen Zhang

    2005-01-01

    The transport and chemical production processes of nitrate, sulfate, and ammonium aerosols over East Asia were investigated by use of the Models-3 Community Multi-scale Air Quality (CMAQ) modeling system coupled with the Regional Atmospheric Modeling System (RAMS). For the evaluation of the model's ability in depicting their3-dimensional concentration distributions and temporal variations, modeled concentrations of nitrate, sulfate, and ammonium aerosols are compared with the observations obtained at a ground station in Japan in March 2001 and onboard of an aircraft DC-8 on 18 and 21 March 2001 during the Transport and Chemical Evolution over the Pacific (TRACE-P)field campaign. Comparison shows that simulated values of nitrate, sulfate, and ammonium aerosols are generally in good agreement with their observed data, and the model captures most important observed features, and reproduces temporal and spatial variations of nitrate, sulfate, and ammonium aerosol concentrations reasonably well, e.g., the timing and locations of the concentration spikes of nitrate, sulfate, and ammonium aerosols are well reproduced, but large discrepancies between observed and simulated values are also clearly seen at some points and some times due to the coarse grid resolution and uncertainties of the emissions used in this study. This comparison results indicate that CMAQ is able to simulate the distributions of nitrate, sulfate, and ammonium aerosols and their related species in the troposphere over East Asia reasonably well.

  16. Quantifying the loss of information in source attribution problems using the adjoint method in global models of atmospheric chemical transport

    CERN Document Server

    Santillana, Mauricio

    2013-01-01

    It is of crucial importance to be able to identify the location of atmospheric pollution sources in our planet. Global models of atmospheric transport in combination with diverse Earth observing systems are a natural choice to achieve this goal. It is shown that the ability to successfully reconstruct the location and magnitude of an instantaneous source in global chemical transport models (CTMs) decreases rapidly as a function of the time interval between the pollution release and the observation time. A simple way to quantitatively characterize this phenomenon is proposed based on the effective -undesired- numerical diffusion present in current Eulerian CTMs and verified using idealized numerical experiments. The approach presented consists of using the adjoint-based optimization method in a state-of-the-art CTM, GEOS-Chem, to reconstruct the location and magnitude of a realistic pollution plume for multiple time scales. The findings obtained from these numerical experiments suggest a time scale of 2 days a...

  17. Evaluating the influences of biomass burning during 2006 BASE-ASIA: a regional chemical transport modeling

    Directory of Open Access Journals (Sweden)

    J. S. Fu

    2011-12-01

    Full Text Available To evaluate the impact of biomass burning from Southeast Asia to East Asia, this study conducted numerical simulations during NASA's 2006 Biomass-burning Aerosols in South-East Asia: Smoke Impact Assessment (BASE-ASIA. Two typical episode periods (27–28 March and 13–14 April were examined. Two emission inventories, FLAMBE and GFED, were used in the simulations. The influences during two episodes in the source region (Southeast Asia contributed to the surface CO, O3 and PM2.5 concentrations as high as 400 ppbv, 20 ppbv and 80 μg m−3, respectively. The perturbations with and without biomass burning of the above three species during the intense episodes were in the range of 10 to 60%, 10 to 20% and 30 to 70%, respectively. The impact due to long-range transport could spread over the southeastern parts of East Asia and could reach about 160 to 360 ppbv, 8 to 18 ppbv and 8 to 64 μg m−3 on CO, O3 and PM2.5, respectively; the percentage impact could reach 20 to 50% on CO, 10 to 30% on O3, and as high as 70% on PM2.5. In March, the impact of biomass burning was mainly concentrated in Southeast Asia and Southern China, while in April the impact becomes slightly broader, potentially including the Yangtze River Delta region.

    Two cross-sections at 15° N and 20° N were used to compare the vertical flux of biomass burning. In the source region (Southeast Asia, CO, O3 and PM2.5 concentrations had a strong upward transport from surface to high altitudes. The eastward transport becomes strong from 2 to 8 km in the free troposphere. The subsidence process during the long-range transport contributed 60 to 70%, 20 to 50%, and 80% to CO, O3 and PM2.5, respectively to surface in the downwind area. The study reveals the significant impact of Southeastern Asia biomass burning on the air quality in both local and

  18. Report on stages 3 and 4: testing of coupled chemical transport models

    International Nuclear Information System (INIS)

    Chemval is an international exercise aimed at the verification and validation of predictive models describing groundwater speciation and geochemical transport. As a component of the CEC Mirage project (Migration of radionuclides in the geosphere) - second phase, Chemval is being carried out within the framework of the third Community R and D programme on radioactive waste management and storage (1985-89). This report describes the methodology employed and results obtained for 15 verification tests of varying complexity. The outcome of validation studies against two well-characterized experimental systems is also assessed in terms of the requirements for radiological risk assessment. Chemval is funded jointly by the Commission of the European Communities and Her majesty's Inspectorate of Pollution - UK Department of the Environment. 75 refs., 67 figs; 21 tabs

  19. An integrated PM2.5 source apportionment study: Positive Matrix Factorisation vs. the chemical transport model CAMx

    Science.gov (United States)

    Bove, M. C.; Brotto, P.; Cassola, F.; Cuccia, E.; Massabò, D.; Mazzino, A.; Piazzalunga, A.; Prati, P.

    2014-09-01

    Receptor and Chemical Transport Models are commonly used tools in source apportionment studies, even if different expertise is required. We describe an experiment using both approaches to apportion the PM2.5 (i.e., particulate matter with aerodynamic diameters below 2.5 μm) sources in the city of Genoa (Italy). A sampling campaign was carried out to collect PM2.5 samples daily for approximately six month during 2011 in three sites. The subsequent compositional analyses included the speciation of elements, major ions and both organic and elemental carbon; these data produced a large database for receptor modelling through Positive Matrix Factorisation (PMF). In the same period, a meteorological and air quality modelling system was implemented based on the mesoscale numerical weather prediction model WRF and the chemical transport model CAMx to obtain meteorological and pollutant concentrations up to a resolution of 1.1 km. The source apportionment was evaluated by CAMx over the same period that was used for the monitoring campaign using the Particulate Source Apportionment Technology tool. Even if the source categorisations were changed (i.e., groups of time-correlated compounds in PMF vs. activity categories in CAMx), the PM2.5 source apportionment by PMF and CAMx produced comparable results. The different information provided by the two approaches (e.g., real-world factor profile by PMF and apportionment of a secondary aerosol by CAMx) was used jointly to elucidate the composition and origin of PM2.5 and to develop a more general methodology. When studying the primary and secondary components of PM, the main anthropogenic sources in the area were road transportation, energy production/industry and maritime emissions, accounting for 40%-50%, 20%-30% and 10%-15%, of PM2.5, respectively.

  20. Mass Conservation in a Chemical Transport Model and its Effect on CO2 and SF6 Simulations

    Science.gov (United States)

    Zhu, Z.; Weaver, C.; Kawa, S. R.; Douglass, A. R.; Bhartia, P. K. (Technical Monitor)

    2002-01-01

    Chemical transport models (CTMs) must conserve mass to be useful for applications involving assessment of the effect of various pollutants on the troposphere and stratosphere. Furthermore, calculations of the evolution of constituents such as SF6 are used to evaluate overall model transport, and interpretation of such simulations is clouded if mass conservation is not assured. For realistic simulations or predictions, it is crucial that constituents are not produced or lost by transport or other processes in the CTMs. Analysis of CO2 and SF6 experiments using a CTM shows that problems with mass conservation can seriously degrade the simulations. Failure to conserve mass results from inconsistency of the surface pressure tendency and the divergence of horizontal mass flux when the model is forced by assimilated meteorological data. We have developed an effective method to eliminate the inconsistency by modifying the divergent part of the wind field. The changes in the wind fields are quite small but the impact on mass conservation is large. Parameterizations of physical processes such as convection or turbulent transport can also affect mass conservation. The lack of conservation is small but accumulates when integrations are lengthy such as required for SF6. This lack of conservation is found using winds from either a GCM or from an assimilation system. A simple adjustment removes much of the inaccuracy in the convective parameterization. A CO2 simulation using assimilated winds from the most recent version of the Goddard Earth Observing System Data Assimilation System will be used to illustrate the impact of these transport improvements.

  1. Evaluation of UTLS carbon monoxide simulations in GMI and GEOS-Chem chemical transport models using Aura MLS observations

    Science.gov (United States)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-05-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40 % at 100 hPa. In addition, the models underestimate the peak CO values by up to 70 % at 100 hPa, 60 % at 147 hPa and 40 % at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection-CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  2. Evaluation of UTLS Carbon Monoxide Simulations in GMI and GEOS-Chem Chemical Transport Models using Aura MLS Observations

    Science.gov (United States)

    Huang, Lei; Jiang, Jonathan H.; Murray, Lee T.; Damon, Megan R.; Su, Hui; Livesey, Nathaniel J.

    2016-01-01

    This study evaluates the distribution and variation of carbon monoxide (CO) in the upper troposphere and lower stratosphere (UTLS) during 2004-2012 as simulated by two chemical transport models, using the latest version of Aura Microwave Limb Sounder (MLS) observations. The simulated spatial distributions, temporal variations and vertical transport of CO in the UTLS region are compared with those observed by MLS. We also investigate the impact of surface emissions and deep convection on CO concentrations in the UTLS over different regions, using both model simulations and MLS observations. Global Modeling Initiative (GMI) and GEOS-Chem simulations of UTLS CO both show similar spatial distributions to observations. The global mean CO values simulated by both models agree with MLS observations at 215 and 147 hPa, but are significantly underestimated by more than 40% at 100 hPa. In addition, the models underestimate the peak CO values by up to 70% at 100 hPa, 60% at 147 hPa and 40% at 215 hPa, with GEOS-Chem generally simulating more CO at 100 hPa and less CO at 215 hPa than GMI. The seasonal distributions of CO simulated by both models are in better agreement with MLS in the Southern Hemisphere (SH) than in the Northern Hemisphere (NH), with disagreements between model and observations over enhanced CO regions such as southern Africa. The simulated vertical transport of CO shows better agreement with MLS in the tropics and the SH subtropics than the NH subtropics. We also examine regional variations in the relationships among surface CO emission, convection and UTLS CO concentrations. The two models exhibit emission-convection- CO relationships similar to those observed by MLS over the tropics and some regions with enhanced UTLS CO.

  3. A new multimedia contaminant fate model for China:how important are environmental parameters in influencing chemical persistence and long-range transport potential?

    OpenAIRE

    Zhu, Ying; Price, Oliver R.; Tao, Shu; Jones, Kevin C.; Sweetman, Andrew

    2014-01-01

    We present a new multimedia chemical fate model (SESAMe) which was developed to assess chemical fate and behaviour across China. We apply the model to quantify the influence of environmental parameters on chemical overall persistence (POV) and long-range transport potential (LRTP) in China, which has extreme diversity in environmental conditions. Sobol sensitivity analysis was used to identify the relative importance of input parameters. Physicochemical properties were identified as more infl...

  4. Modelling of primary aerosols in the chemical transport model MOCAGE: development and evaluation of aerosol physical parameterizations

    Directory of Open Access Journals (Sweden)

    B. Sič

    2015-02-01

    Full Text Available This paper deals with recent improvements to the global chemical transport model of Météo-France MOCAGE (Modèle de Chimie Atmosphérique à Grande Echelle that consists of updates to different aerosol parameterizations. MOCAGE only contains primary aerosol species: desert dust, sea salt, black carbon, organic carbon, and also volcanic ash in the case of large volcanic eruptions. We introduced important changes to the aerosol parameterization concerning emissions, wet deposition and sedimentation. For the emissions, size distribution and wind calculations are modified for desert dust aerosols, and a surface sea temperature dependant source function is introduced for sea salt aerosols. Wet deposition is modified toward a more physically realistic representation by introducing re-evaporation of falling rain and snowfall scavenging and by changing the in-cloud scavenging scheme along with calculations of precipitation cloud cover and rain properties. The sedimentation scheme update includes changes regarding the stability and viscosity calculations. Independent data from satellites (MODIS, SEVIRI, the ground (AERONET, EMEP, and a model inter-comparison project (AeroCom are compared with MOCAGE simulations and show that the introduced changes brought a significant improvement on aerosol representation, properties and global distribution. Emitted quantities of desert dust and sea salt, as well their lifetimes, moved closer towards values of AeroCom estimates and the multi-model average. When comparing the model simulations with MODIS aerosol optical depth (AOD observations over the oceans, the updated model configuration shows a decrease in the modified normalized mean bias (MNMB; from 0.42 to 0.10 and a better correlation (from 0.06 to 0.32 in terms of the geographical distribution and the temporal variability. The updates corrected a strong positive MNMB in the sea salt representation at high latitudes (from 0.65 to 0.16, and a negative MNMB in

  5. Production of lightning NOx and its vertical distribution calculated from three-dimensional cloud-scale chemical transport model simulations

    KAUST Repository

    Ott, Lesley E.

    2010-02-18

    A three-dimensional (3-D) cloud-scale chemical transport model that includes a parameterized source of lightning NOx on the basis of observed flash rates has been used to simulate six midlatitude and subtropical thunderstorms observed during four field projects. Production per intracloud (PIC) and cloud-to-ground (PCG) flash is estimated by assuming various values of PIC and PCG for each storm and determining which production scenario yields NOx mixing ratios that compare most favorably with in-cloud aircraft observations. We obtain a mean PCG value of 500 moles NO (7 kg N) per flash. The results of this analysis also suggest that on average, PIC may be nearly equal to PCG, which is contrary to the common assumption that intracloud flashes are significantly less productive of NO than are cloud-to-ground flashes. This study also presents vertical profiles of the mass of lightning NOx after convection based on 3-D cloud-scale model simulations. The results suggest that following convection, a large percentage of lightning NOx remains in the middle and upper troposphere where it originated, while only a small percentage is found near the surface. The results of this work differ from profiles calculated from 2-D cloud-scale model simulations with a simpler lightning parameterization that were peaked near the surface and in the upper troposphere (referred to as a “C-shaped” profile). The new model results (a backward C-shaped profile) suggest that chemical transport models that assume a C-shaped vertical profile of lightning NOx mass may place too much mass near the surface and too little in the middle troposphere.

  6. Improving the representation of secondary organic aerosol (SOA in the MOZART-4 global chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Mahmud

    2013-07-01

    Full Text Available The secondary organic aerosol (SOA module in the Model for Ozone and Related Chemical Tracers, version 4 (MOZART-4 was updated by replacing existing two-product (2p parameters with those obtained from two-product volatility basis set (2p-VBS fits (MZ4-C1, and by treating SOA formation from the following additional volatile organic compounds (VOCs: isoprene, propene and lumped alkenes (MZ4-C2. Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base case and updated model simulations. Updates to the model resulted in significant increases in annual average SOA mass concentrations, particularly for the MZ4-C2 simulation in which the additional SOA precursor VOCs were treated. Annual average SOA concentrations predicted by the MZ4-C2 simulation were 1.00 ± 1.04 μg m−3 in South America, 1.57 ± 1.88 μg m−3 in Indonesia, 0.37 ± 0.27 μg m−3 in the USA, and 0.47 ± 0.29 μg m−3 in Europe with corresponding increases of 178, 406, 311 and 292% over the base-case simulation, respectively, primarily due to inclusion of isoprene. The increases in predicted SOA mass concentrations resulted in corresponding increases in SOA contributions to annual average total aerosol optical depth (AOD by ~ 1–6%. Estimated global SOA production was 5.8, 6.6 and 19.1 Tg yr−1 with corresponding burdens of 0.22, 0.24 and 0.59 Tg for the base-case, MZ4-C1 and MZ4-C2 simulations, respectively. The predicted SOA budgets fell well within reported ranges for comparable modeling studies, 6.7 to 96 Tg yr−1, but were lower than recently reported observationally constrained values, 50 to 380 Tg yr−1. For MZ4-C2, simulated SOA concentrations at the surface also were in reasonable agreement with comparable modeling studies and observations. Total organic aerosol (OA mass concentrations at the surface, however, were slightly over-predicted in Europe, Amazonian

  7. Effects of airplane emissions on the composition of the atmosphere: Investigations using a mesoscale chemical transport model; Der Einfluss von Flugzeugabgasen auf die Zusammensetzung der Atmosphaere: Untersuchungen mit einem mesoskaligen Chemie-Transport-Modell

    Energy Technology Data Exchange (ETDEWEB)

    Lippert, E.

    1996-12-31

    In the present work the impact of aircraft emissions on the atmospheric composition is studied using a mesoscale chemistry transport model. To simulate the impact of aircraft exhausts several modifications on the EURAD model system have been performed. The upper boundary of the model has been extended from 100 hPa up to 10 hPa. The vertical resolution of the model has been refined especially in tropopause altitudes extending the number of model layers from 15 to 29. Additionally the initialization and the treatment of the boundary conditions has been improved by coupling the trace gas concentration fields with the individual meteorological situation. To guarantee an adequate representation of the atmospheric chemistry the chemical mechanism CHEST has been developed and implemented into the chemistry transport model. CHEST treats the most important chemical processes of the troposphere and lower stratosphere. In the frame of the present work sensitivity studies with a box model and with the threedimensional chemistry transport model have been performed to investigate the impact of aircraft emissions upon the atmosphere. (KW) [Deutsch] In der vorliegenden Arbeit werden die Auswirkungen der Flugzeugemissionen auf die Zusammensetzung der Atmosphaere mit Hilfe eines mesoskaligen Chemie-Transport-Modells untersucht. Zur Simulation der Ausbreitung der Flugzeugabgase wurden am EURAD-Modell-System umfangreiche Veraenderungen vorgenommen. Der obere Modellrand des Chemie-Transport-Modells ist von 100 hPa auf 10 hPa erhoeht worden. Die vertikale Aufloesung des Modells wurde insbesondere im Tropopausenbereich durch eine Erhoehung der Gesamtzahl der Modellschichten von 15 auf 29 wesentlich verfeinert. Ausserdem ist die Initialisierung der Spurenstoffverteilung im Modell an die Dynamik gekoppelt worden. Dem Chemie-Transport-Modell stehen damit an die jeweilige meteorologische Situation angepasste Konzentrationsfelder zur Initialisierung und zur Behandlung der Fluesse durch den

  8. MISTRAL: A game-theoretical model to allocate security measures in a multi-modal chemical transportation network with adaptive adversaries

    International Nuclear Information System (INIS)

    In this paper we present a multi-modal security-transportation model to allocate security resources within a chemical supply chain which is characterized by the use of different transport modes, each having their own security features. We consider security-related risks so as to take measures against terrorist acts which could target critical transportation systems. The idea of addressing security-related issues, by supporting decisions for preventing or mitigating intentional acts on transportation infrastructure, has gained attention in academic research only recently. The decision model presented in this paper is based on game theory and it can be employed to organize intelligence capabilities aimed at securing chemical supply chains. It enables detection and warning against impending attacks on transportation infrastructures and the subsequent adoption of security countermeasures. This is of extreme importance for preventing terrorist attacks and for avoiding (possibly huge) human and economic losses. In our work we also provide data sources and numerical simulations by applying the proposed model to a illustrative multi-modal chemical supply chain. - Highlights: • A model to increase the security in a multimodal chemical supply chain is proposed. • The model considers adaptive opponents having multi-attribute utility functions. • The model is based on game theory using an attacker–defender schema. • The model provides recommendations about where to allocate security measures. • Numerical simulations on a sample multimodal chemical supply chain are shown

  9. Improving the representation of secondary organic aerosol (SOA in the MOZART-4 global chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Mahmud

    2012-12-01

    Full Text Available The secondary organic aerosol (SOA module in the Model for Ozone and Related chemical Tracers, version 4 (MOZART-4 has been updated by replacing existing two-product (2p parameters with those obtained from two-product volatility basis set (2p-VBS fits, and by treating SOA formation from the following volatile organic compounds (VOCs: isoprene, propene and lumped alkenes. Strong seasonal and spatial variations in global SOA distributions were demonstrated, with significant differences in the predicted concentrations between the base-case and updated model versions. The base-case MOZART-4 predicted annual average SOA of 0.36 ± 0.50 μg m−3 in South America, 0.31 ± 0.38 μg m−3 in Indonesia, 0.09 ± 0.05 μg m−3 in the USA, and 0.12 ± 0.07 μg m−3 in Europe. Concentrations from the updated versions of the model showed a~marked increase in annual average SOA. Using the updated set of parameters alone (MZ4-v1 increased annual average SOA by ~8%, ~16%, ~56%, and ~108% from the base-case in South America, Indonesia, USA, and Europe, respectively. Treatment of additional parent VOCs (MZ4-v2 resulted in an even more dramatic increase of ~178–406% in annual average SOA for these regions over the base-case. The increases in predicted SOA concentrations further resulted in increases in corresponding SOA contributions to annual average total aerosol optical depth (AOD by <1% for MZ4-v1 and ~1–6% for MZ4-v2. Estimated global SOA production was ~6.6 Tg yr−1 and ~19.1 Tg yr−1 with corresponding burdens of ~0.24 Tg and ~0.59 Tg using MZ4-v1 and MZ4-v2, respectively. The SOA budgets predicted in the current study fall well within reported ranges for similar modeling studies, 6.7 to 96 Tg yr−1, but are lower than recently reported observationally-constrained values, 50 to 380 Tg yr−1. With MZ4-v2, simulated SOA concentrations at the surface were also in

  10. Evaluation of a three-dimensional chemical transport model (PMCAMx in the European domain during the EUCAARI May 2008 campaign

    Directory of Open Access Journals (Sweden)

    C. Fountoukis

    2011-10-01

    Full Text Available PMCAMx-2008, a detailed three-dimensional chemical transport model (CTM, was applied to Europe to simulate the mass concentration and chemical composition of particulate matter (PM during May 2008. The model includes a state-of-the-art organic aerosol module which is based on the volatility basis set framework treating both primary and secondary organic components as semivolatile and photochemically reactive. The model performance is evaluated against high time resolution aerosol mass spectrometer (AMS ground and airborne measurements. Overall, organic aerosol is predicted to account for 32% of total PM1 at ground level during May 2008, followed by sulfate (30%, crustal material and sea-salt (14%, ammonium (13%, nitrate (7%, and elemental carbon (4%. The model predicts that fresh primary OA (POA is a small contributor to organic PM concentrations in Europe during late spring, and that oxygenated species (oxidized primary and biogenic secondary dominate the ambient OA. The Mediterranean region is the only area in Europe where sulfate concentrations are predicted to be much higher than the OA, while organic matter is predicted to be the dominant PM1 species in central and northern Europe. The comparison of the model predictions with the ground measurements in four measurement stations is encouraging. The model reproduces more than 94% of the daily averaged data and more than 87% of the hourly data within a factor of 2 for PM1 OA. The model tends to predict relatively flat diurnal profiles for PM1 OA in many areas, both rural and urban in agreement with the available measurements. The model performance against the high time resolution airborne measurements at multiple altitudes and locations is as good as its performance against the ground level hourly measurements. There is no evidence of missing sources of OA aloft over Europe during this period.

  11. Comparing three vegetation monoterpene emission models to measured gas concentrations with a model of meteorology, air chemistry and chemical transport

    OpenAIRE

    S. Smolander; Q. He; D. Mogensen; Zhou, L; Bäck, J.; T. Ruuskanen; Noe, S.; A. Guenther; Aaltonen, H.; Kulmala, M.; Boy, M.

    2014-01-01

    Biogenic volatile organic compounds (BVOCs) are essential in atmospheric chemistry because of their chemical reactions that produce and destroy tropospheric ozone, their effects on aerosol formation and growth, and their potential influence on global warming. As one of the important BVOC groups, monoterpenes have been a focus of scientific attention in atmospheric research. Detailed regional measurements and model estimates are needed to study emission potential and the mono...

  12. Chemical factors affecting fission product transport in BWR severe accidents

    International Nuclear Information System (INIS)

    Chemical changes may significantly alter physical properties of fission product materials, and hence their state and transport rate. Thus, it is possible that an appropriate accounting of chemical change could have a large impact on transport model results. This paper will describe how the chemical reactions of Cs, I, and Te are being implemented in the transport model that is used in the Severe Accident Sequence Analysis (SASA) Program at Oak Ridge National Laboratory (ORNL)

  13. Regional scale ozone data assimilation using an Ensemble Kalman Filter and the CHIMERE Chemical-Transport Model

    Directory of Open Access Journals (Sweden)

    B. Gaubert

    2013-05-01

    Full Text Available The Ensemble Kalman Filter is an efficient algorithm for data assimilation; it allows for an estimation of forecast and analysis error by updating the model error covariance matrices at the analysis step. This algorithm has been coupled to the CHIMERE chemical transport model in order to assimilate ozone ground measurements at the regional scale. The analyzed ozone field is evaluated using a consistent set of observations and shows a reduction of the quadratic error by about a third and an improvement of the hourly correlation coefficient despite of a low ensemble size designed for operational purposes. A classification of the European observation network is derived from the ozone temporal variability in order to qualitatively determine the observation spatial representativeness. Then, an estimation of the temporal behavior of both model and observations error variances of the assimilated stations is checked using a posteriori Desroziers diagnostics. The amplitude of the additive noise applied to the ozone fields can be diagnosed and tuned online. The evaluation of the obtained background error variance distribution through the Reduced Centered Random Variable standard deviation shows improved statistics. The use of the diagnostics indicates a strong diurnal cycle of both the model and the representativeness errors. Another design of the ensemble is constructed by perturbing model parameter, but does not allow creating enough variability if used solely. Finally, the overall filter performance over evaluation stations is found to be relatively unaffected by different formulations of observation and simulation errors.

  14. Simulations of isoprene: Ozone reactions for a general circulation/chemical transport model

    Science.gov (United States)

    Makar, P. A.; Mcconnell, J. C.

    1994-01-01

    A parameterized reaction mechanism has been created to examine the interactions between isoprene and other tropospheric gas-phase chemicals. Tests of the parameterization have shown that its results match those of a more complex reaction set to a high degree of accuracy. Comparisons between test runs have shown that the presence of isoprene at the start of a six day interval can enhance later ozone concentrations by as much as twenty-nine percent. The test cases used no input fluxes beyond the initial time, implying that a single input of a biogenic hydrocarbon to an airmass can alter its ozone chemistry over a time scale on the order of a week.

  15. Comparing three vegetation monoterpene emission models to measured gas concentrations with a model of meteorology, air chemistry and chemical transport

    Energy Technology Data Exchange (ETDEWEB)

    Smolander, S.; He, Q.; Mogensen, Ditte; Zhou, L.; Back, J.; Ruuskanen, T.; Noe, S.; Guenther, Alex B.; Aaltonen, H.; Kulmala, M.; Boy, Michael

    2014-10-07

    Biogenic volatile organic compounds (BVOCs) are essential in atmospheric chemistry because of their chemical reactions that produce and destroy tropospheric ozone, their effects on aerosol formation and growth, and their potential influence on global warming. As one of the important BVOC groups, monoterpenes have been a focus of scientific attention in atmospheric research. Detailed regional measurements and model estimates are needed to study emission potential and the monoterpene budget on a global scale. Since the use of empirical measurements for upscaling is limited by many physical and biological factors such as genetic variation, temperature and light, water availability, seasonal changes, and environmental stresses, comprehensive inventories over larger areas are difficult to obtain.

  16. Survey and discussion of models applicable to the transport and fate thrust area of the Department of Energy Chemical and Biological Nonproliferation Program

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-09-01

    The availability and easy production of toxic chemical and biological agents by domestic and international terrorists pose a serious threat to US national security, especially to civilian populations in and around urban areas. To address this threat, the Department of Energy (DOE) has established the Chemical and Biological Nonproliferation Program (CBNP) with the goal of focusing the DOE`s technical resources and expertise on capabilities to deny, deter, mitigate and respond to clandestine releases of chemical and biological agents. With the intent to build on DOE core competencies, the DOE has established six technology thrust areas within the CBNP Program: Biological Information Resources; Point Sensor Systems; Stand-off Detection; Transport and Fate; Decontamination; and Systems Analysis and Integration. The purpose of the Transport and Fate Thrust is to accurately predict the dispersion, concentration and ultimate fate of chemical and biological agents released into the urban and suburban environments and has two major goals: (1) to develop an integrated and validated state-of-the-art atmospheric transport and fate modeling capability for chemical and biological agent releases within the complex urban environment from the regional scale down to building and subway interiors, and (2) to apply this modeling capability in a broad range of simulation case studies of chemical and biological agent release scenarios in suburban, urban and confined (buildings and subways) environments and provide analysis for the incident response user community. Sections of this report discuss subway transport and fate models; buildings interior transport and fate modeling; models for flow and transport around buildings; and local-regional meteorology and dispersion models.

  17. Combined assimilation of IASI and MLS observations to constrain tropospheric and stratospheric ozone in a global chemical transport model

    Directory of Open Access Journals (Sweden)

    E. Emili

    2013-08-01

    Full Text Available Accurate and temporally resolved fields of free-troposphere ozone are of major importance to quantify the intercontinental transport of pollution and the ozone radiative forcing. In this study we examine the impact of assimilating ozone observations from the Microwave Limb Sounder (MLS and the Infrared Atmospheric Sounding Interferometer (IASI in a global chemical transport model (MOdèle de Chimie Atmosphérique à Grande Échelle, MOCAGE. The assimilation of the two instruments is performed by means of a variational algorithm (4-D-VAR and allows to constrain stratospheric and tropospheric ozone simultaneously. The analysis is first computed for the months of August and November 2008 and validated against ozone-sondes measurements to verify the presence of observations and model biases. It is found that the IASI Tropospheric Ozone Column (TOC, 1000–225 hPa should be bias-corrected prior to assimilation and MLS lowermost level (215 hPa excluded from the analysis. Furthermore, a longer analysis of 6 months (July–August 2008 showed that the combined assimilation of MLS and IASI is able to globally reduce the uncertainty (Root Mean Square Error, RMSE of the modeled ozone columns from 30% to 15% in the Upper-Troposphere/Lower-Stratosphere (UTLS, 70–225 hPa and from 25% to 20% in the free troposphere. The positive effect of assimilating IASI tropospheric observations is very significant at low latitudes (30° S–30° N, whereas it is not demonstrated at higher latitudes. Results are confirmed by a comparison with additional ozone datasets like the Measurements of OZone and wAter vapour by aIrbus in-service airCraft (MOZAIC data, the Ozone Monitoring Instrument (OMI total ozone columns and several high-altitude surface measurements. Finally, the analysis is found to be little sensitive to the assimilation parameters and the model chemical scheme, due to the high frequency of satellite observations compared to the average life-time of free

  18. Application of chemical transport model CMAQ to policy decisions regarding PM2.5 in the UK

    Science.gov (United States)

    Chemel, C.; Fisher, B. E. A.; Kong, X.; Francis, X. V.; Sokhi, R. S.; Good, N.; Collins, W. J.; Folberth, G. A.

    2014-01-01

    This paper shows how the advanced chemical transport model CMAQ can be used to estimate future levels of PM2.5 in the UK, the key air pollutant in terms of human health effects, but one which is largely made up from the formation of secondary particulate in the atmosphere. By adding the primary particulate contribution from typical urban roads and including a margin for error, it is concluded that the current indicative limit value for PM2.5 will largely be met in 2020 assuming 2006 meteorological conditions. Contributions to annual average regional PM2.5 concentration from wild fires in Europe in 2006 and from possible climate change between 2006 and 2020 are shown to be small compared with the change in PM2.5 concentration arising from changes in emissions between 2006 and 2020. The contribution from emissions from major industrial sources regulated in the UK is estimated from additional CMAQ calculations. The potential source strength of these emissions is a useful indicator of the linearity of the response of the atmosphere to changes in emissions. Uncertainties in the modelling of regional and local sources are taken into account based on previous evaluations of the models. Future actual trends in emissions mean that exceedences of limit values may arise, and these and further research into PM2.5 health effects will need to be part of the future strategy to manage PM2.5 concentrations.

  19. Method for Fusing Observational Data and Chemical Transport Model Simulations To Estimate Spatiotemporally Resolved Ambient Air Pollution.

    Science.gov (United States)

    Friberg, Mariel D; Zhai, Xinxin; Holmes, Heather A; Chang, Howard H; Strickland, Matthew J; Sarnat, Stefanie Ebelt; Tolbert, Paige E; Russell, Armistead G; Mulholland, James A

    2016-04-01

    Investigations of ambient air pollution health effects rely on complete and accurate spatiotemporal air pollutant estimates. Three methods are developed for fusing ambient monitor measurements and 12 km resolution chemical transport model (CMAQ) simulations to estimate daily air pollutant concentrations across Georgia. Temporal variance is determined by observations in one method, with the annual mean CMAQ field providing spatial structure. A second method involves scaling daily CMAQ simulated fields using mean observations to reduce bias. Finally, a weighted average of these results based on prediction of temporal variance provides optimized daily estimates for each 12 × 12 km grid. These methods were applied to daily metrics of 12 pollutants (CO, NO2, NOx, O3, SO2, PM10, PM2.5, and five PM2.5 components) over the state of Georgia for a seven-year period (2002-2008). Cross-validation demonstrates a wide range in optimized model performance across pollutants, with SO2 predicted most poorly due to limitations in coal combustion plume monitoring and modeling. For the other pollutants studied, 54-88% of the spatiotemporal variance (Pearson R(2) from cross-validation) was captured, with ozone and PM2.5 predicted best. The optimized fusion approach developed provides daily spatial field estimates of air pollutant concentrations and uncertainties that are consistent with observations, emissions, and meteorology. PMID:26923334

  20. A Coupled Transport and Chemical Model for Durability Predictions of Cement Based Materials

    DEFF Research Database (Denmark)

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

    The use of multi-physics numerical models to estimate different durability indicators and determine the service life of cement based materials is increasing. Service life documentation for concrete used in new infrastructure structures is required and the service life requirement for such structu...... been exposed to a NaCl solution or sea-water. Comparing the chloride ingress between the numerical model and the experiments at three different exposure times showed good agreement....... differential equations includes exchange terms between the phases and species accounting for the exchange of physical quantities which are essential for a stringent physical description of concrete. Balance postulates for, mass, momentum and energy, together with an entropy inequality are studied within...... mixture theories. Special attention is paid to the criteria for the exchange terms in the studied balance postulates. A simple case of mixture theory is used to demonstrate how constitutive assumptions are used to obtain the governing equations for a specific model. The governing equation system used for...

  1. Estimated total emissions of trace gases from the Canberra Wildfires of 2003: a new method using satellite measurements of aerosol optical depth & the MOZART chemical transport model

    OpenAIRE

    Paton-Walsh, C.; L. K. Emmons; S. R. Wilson

    2010-01-01

    In this paper we describe a new method for estimating trace gas emissions from large vegetation fires using satellite measurements of aerosol optical depth (AOD) at 550 nm, combined with an atmospheric chemical transport model. The method uses a threshold value to screen out normal levels of AOD that may be caused by raised dust, sea salt aerosols or diffuse smoke transported from distant fires. Using this method we infer an estimated total emission of 15±5 Tg of carbon monoxide, 0...

  2. Theory of Chemical Modeling

    Science.gov (United States)

    Kühn, Michael

    In order to deal with the complexity of natural systems simplified models are employed to illustrate the principal and regulatory factors controlling a chemical system. Following the aphorism of Albert Einstein: Everything should be made as simple as possible, but not simpler, models need not to be completely realistic to be useful (Stumm and Morgan 1996), but need to meet a successful balance between realism and practicality. Properly constructed, a model is neither too simplified that it is unrealistic nor too detailed that it cannot be readily evaluated and applied to the problem of interest (Bethke 1996). The results of a model have to be at least partially observable or experimentally verifiable (Zhu and Anderson 2002). Geochemical modeling theories are presented here in a sequence of increasing complexity from geochemical equilibrium models to kinetic, reaction path, and finally coupled transport and reaction models. The description is far from complete but provides the needs for the set up of reactive transport models of hydrothermal systems as done within subsequent chapters. Extensive reviews of geochemical models in general can be found in the literature (Appelo and Postma 1999, Bethke 1996, Melchior and Bassett 1990, Nordstrom and Ball 1984, Paschke and van der Heijde 1996).

  3. Stratospheric O3 changes during 2001–2010: the small role of solar flux variations in a chemical transport model

    Directory of Open Access Journals (Sweden)

    S. S. Dhomse

    2013-10-01

    Full Text Available Solar spectral fluxes (or irradiance measured by the SOlar Radiation and Climate Experiment (SORCE show different variability at ultraviolet (UV wavelengths compared to other irradiance measurements and models (e.g. NRL-SSI, SATIRE-S. Some modelling studies have suggested that stratospheric/lower mesospheric O3 changes during solar cycle 23 (1996–2008 can only be reproduced if SORCE solar fluxes are used. We have used a 3-D chemical transport model (CTM, forced by meteorology from the European Centre for Medium-Range Weather Forecasts (ECMWF, to simulate middle atmospheric O3 using three different solar flux data sets (SORCE, NRL-SSI and SATIRE-S. Simulated O3 changes are compared with Microwave Limb Sounder (MLS and Sounding of the Atmosphere using Broadband Emission Radiometry (SABER satellite data. Modelled O3 anomalies from all solar flux data sets show good agreement with the observations, despite the different flux variations. The off-line CTM reproduces these changes through dynamical information contained in the analyses. A notable feature during this period is a robust positive solar signal in the tropical middle stratosphere, which is due to realistic dynamical changes in our simulations. Ozone changes in the lower mesosphere cannot be used to discriminate between solar flux data sets due to large uncertainties and the short time span of the observations. Overall this study suggests that, in a CTM, the UV variations detected by SORCE are not necessary to reproduce observed stratospheric O3 changes during 2001–2010.

  4. Combining Land-Use Regression and Chemical Transport Modeling in a Spatiotemporal Geostatistical Model for Ozone and PM2.5.

    Science.gov (United States)

    Wang, Meng; Sampson, Paul D; Hu, Jianlin; Kleeman, Michael; Keller, Joshua P; Olives, Casey; Szpiro, Adam A; Vedal, Sverre; Kaufman, Joel D

    2016-05-17

    Assessments of long-term air pollution exposure in population studies have commonly employed land-use regression (LUR) or chemical transport modeling (CTM) techniques. Attempts to incorporate both approaches in one modeling framework are challenging. We present a novel geostatistical modeling framework, incorporating CTM predictions into a spatiotemporal LUR model with spatial smoothing to estimate spatiotemporal variability of ozone (O3) and particulate matter with diameter less than 2.5 μm (PM2.5) from 2000 to 2008 in the Los Angeles Basin. The observations include over 9 years' data from more than 20 routine monitoring sites and specific monitoring data at over 100 locations to provide more comprehensive spatial coverage of air pollutants. Our composite modeling approach outperforms separate CTM and LUR models in terms of root-mean-square error (RMSE) assessed by 10-fold cross-validation in both temporal and spatial dimensions, with larger improvement in the accuracy of predictions for O3 (RMSE [ppb] for CTM, 6.6; LUR, 4.6; composite, 3.6) than for PM2.5 (RMSE [μg/m(3)] CTM: 13.7, LUR: 3.2, composite: 3.1). Our study highlights the opportunity for future exposure assessment to make use of readily available spatiotemporal modeling methods and auxiliary gridded data that takes chemical reaction processes into account to improve the accuracy of predictions in a single spatiotemporal modeling framework. PMID:27074524

  5. Stratospheric O3 changes during 2001–2010: the small role of solar flux variations in a chemical transport model

    OpenAIRE

    S. S. Dhomse; Chipperfield, M. P.; Feng, W.; Ball, W. T.; Unruh, Y. C.; Haigh, J. D.; N. A. Krivova; Solanki, S. K.; A. K. Smith

    2013-01-01

    Solar spectral fluxes (or irradiance) measured by the SOlar Radiation and Climate Experiment (SORCE) show different variability at ultraviolet (UV) wavelengths compared to other irradiance measurements and models (e.g. NRL-SSI, SATIRE-S). Some modelling studies have suggested that stratospheric/lower mesospheric O3 changes during solar cycle 23 (1996–2008) can only be reproduced if SORCE solar fluxes are used. We have used a 3-D chemical transport model (CTM), forced by meteorology from the E...

  6. Chemical Transport and Reduced-Form Models for Assessing Air Quality Impacts of Current and Future Energy Scenarios

    Science.gov (United States)

    Adams, P. J.

    2015-12-01

    Though essential for informed decision-making, it is challenging to estimate the air quality and public health impacts associated with current and future energy generation scenarios because the analysis must address the complicated atmospheric processes that air pollutants undergo: emissions, dispersion, chemistry, and removal. Employing a chemical transport model (CTM) is the most rigorous way to address these atmospheric processes. However, CTMs are expensive from a computational standpoint and, therefore, beyond the reach of policy analysis for many types of problems. On the other hand, previously available reduced-form models used for policy analysis fall short of the rigor of CTMs and may lead to biased results. To address this gap, we developed the Estimating Air pollution Social Impacts Using Regression (EASIUR) method, which builds parameterizations that predict per-tonne social costs and intake fractions for pollutants emitted from any location in the United States. Derived from a large database of tagged CTM simulations, the EASIUR method predicts social costs almost indistinguishable from a full CTM but with negligible computational requirements. We found that the average mortality-related social costs from inorganic PM2.5 and its precursors in the United States are 150,000-180,000/t EC, 21,000-34,000/t SO2, 4,200-15,000/t NOx, and 29,000-85,000/t NH3. This talk will demonstrate examples of using both CTMs and reduced-form models for assessing air quality impacts associated with current energy production activities as well as a future deployment of carbon capture and sequestration.

  7. Accounting robustly for instantaneous chemical equilibriums in reactive transport: A numerical method and its application to liquid-liquid extraction modeling

    International Nuclear Information System (INIS)

    Reactive transport equations are used in numerous application fields: CO2 or nuclear waste storage monitoring, separation processes in chemical engineering. We present a general method to account robustly for instantaneous chemical equilibriums in reactive transport. This method is adapted to all kinds of hydraulic transport models including 1D to 3D convection-diffusion equations. This leads to the resolution of a bound constrained system of Differential Algebraic Equations (DAEs). The algebraic constraints come from the adjunction of mass action laws related to the equilibriums, whereas the bounds account for the positivity of the computed quantities. In order to solve the numerical system associated with our method, we use an adaptation of the DASSL solver, CDASSL, that can handle the resolution of bound constrained DAE systems. We present an application of this method to liquid-liquid extraction modeling. Numerical experiments demonstrate the interest of using the CDASSL solver to ensure the bound constraints are satisfied. (authors)

  8. Estimated total emissions of trace gases from the Canberra wildfires of 2003: a new method using satellite measurements of aerosol optical depth and the MOZART chemical transport model

    OpenAIRE

    Paton-Walsh, C.; L. K. Emmons; S. R. Wilson

    2010-01-01

    In this paper we describe a new method for estimating trace gas emissions from large vegetation fires using measurements of aerosol optical depth from the MODIS instruments onboard NASA's Terra and Aqua satellites, combined with the atmospheric chemical transport model MOZART. The model allows for an estimate of double counting of enhanced levels of aerosol optical depth in consecutive satellite overpasses. Using this method we infer an estimated total emission of 10±3 Tg of c...

  9. Aerosol direct radiative effects over the northwest Atlantic, northwest Pacific, and North Indian Oceans: estimates based on in-situ chemical and optical measurements and chemical transport modeling

    Directory of Open Access Journals (Sweden)

    T. S. Bates

    2006-01-01

    Full Text Available The largest uncertainty in the radiative forcing of climate change over the industrial era is that due to aerosols, a substantial fraction of which is the uncertainty associated with scattering and absorption of shortwave (solar radiation by anthropogenic aerosols in cloud-free conditions (IPCC, 2001. Quantifying and reducing the uncertainty in aerosol influences on climate is critical to understanding climate change over the industrial period and to improving predictions of future climate change for assumed emission scenarios. Measurements of aerosol properties during major field campaigns in several regions of the globe during the past decade are contributing to an enhanced understanding of atmospheric aerosols and their effects on light scattering and climate. The present study, which focuses on three regions downwind of major urban/population centers (North Indian Ocean (NIO during INDOEX, the Northwest Pacific Ocean (NWP during ACE-Asia, and the Northwest Atlantic Ocean (NWA during ICARTT, incorporates understanding gained from field observations of aerosol distributions and properties into calculations of perturbations in radiative fluxes due to these aerosols. This study evaluates the current state of observations and of two chemical transport models (STEM and MOZART. Measurements of burdens, extinction optical depth (AOD, and direct radiative effect of aerosols (DRE – change in radiative flux due to total aerosols are used as measurement-model check points to assess uncertainties. In-situ measured and remotely sensed aerosol properties for each region (mixing state, mass scattering efficiency, single scattering albedo, and angular scattering properties and their dependences on relative humidity are used as input parameters to two radiative transfer models (GFDL and University of Michigan to constrain estimates of aerosol radiative effects, with uncertainties in each step propagated through the analysis. Constraining the radiative

  10. Aerosol direct radiative effects over the northwest Atlantic, northwest Pacific, and North Indian Oceans: estimates based on in-situ chemical and optical measurements and chemical transport modeling

    Directory of Open Access Journals (Sweden)

    T. S. Bates

    2006-01-01

    Full Text Available The largest uncertainty in the radiative forcing of climate change over the industrial era is that due to aerosols, a substantial fraction of which is the uncertainty associated with scattering and absorption of shortwave (solar radiation by anthropogenic aerosols in cloud-free conditions (IPCC, 2001. Quantifying and reducing the uncertainty in aerosol influences on climate is critical to understanding climate change over the industrial period and to improving predictions of future climate change for assumed emission scenarios. Measurements of aerosol properties during major field campaigns in several regions of the globe during the past decade are contributing to an enhanced understanding of atmospheric aerosols and their effects on light scattering and climate. The present study, which focuses on three regions downwind of major urban/population centers (North Indian Ocean (NIO during INDOEX, the Northwest Pacific Ocean (NWP during ACE-Asia, and the Northwest Atlantic Ocean (NWA during ICARTT, incorporates understanding gained from field observations of aerosol distributions and properties into calculations of perturbations in radiative fluxes due to these aerosols. This study evaluates the current state of observations and of two chemical transport models (STEM and MOZART. Measurements of burdens, extinction optical depth (AOD, and direct radiative effect of aerosols (DRE – change in radiative flux due to total aerosols are used as measurement-model check points to assess uncertainties. In-situ measured and remotely sensed aerosol properties for each region (mixing state, mass scattering efficiency, single scattering albedo, and angular scattering properties and their dependences on relative humidity are used as input parameters to two radiative transfer models (GFDL and University of Michigan to constrain estimates of aerosol radiative effects, with uncertainties in each step propagated through the analysis. Constraining the radiative

  11. Chemical equilibria model of strontium-90 adsorption and transport in soil in response to dynamic alkaline conditions.

    Science.gov (United States)

    Spalding, B P; Spalding, I R

    2001-01-15

    Strontium-90 is a major hazardous contaminant of radioactive wastewater and its processing sludges at many Department of Energy (DOE) facilities. In the past, such contaminated wastewater and sludge have been disposed in soil seepage pits, lagoons, or cribs often under highly perturbed alkaline conditions (pH > 12) where 90Sr solubility is low and its adsorption to surrounding soil is high. As natural weathering returns these soils to near-neutral or slightly acidic conditions, the adsorbed and precipitated calcium and magnesium phases, in which 90Sr is carried, change significantly in both nature and amounts. No comprehensive computational method has been formulated previously to quantitatively simulate the dynamics of 90Sr in the soil-groundwater environment under such dynamic and wide-ranging conditions. A computational code, the Hydrologic Utility Model for Demonstrating Integrated Nuclear Geochemical Environmental Responses (HUMDINGER), was composed to describe the changing equilibria of 90Sr in soil based on its causative chemical reactions including soil buffering, pH-dependent cation-exchange capacity, cation selectivity, and the precipitation/dissolution of calcium carbonate, calcium hydroxide, and magnesium hydroxide in response to leaching groundwater characteristics including pH, acid-neutralizing capacity, dissolved cations, and inorganic carbonate species. The code includes a simulation of one-dimensional transport of 90Sr through a soil column as a series of soil mixing cells where the equilibrium soluble output from one cell is applied to the next cell. Unamended soil leaching and highly alkaline soil treatments, including potassium hydroxide, sodium silicate, and sodium aluminate, were simulated and compared with experimental findings using large (10 kg) soil columns that were leached with 90Sr-contaminated groundwater after treatment. HUMDINGER's simulations were in good agreement with dynamic experimental observations of soil exchange capacity

  12. Chemical alteration of cement materials in a radioactive waste repository environment. 3. Development of reactive transport computational code combined with incongruent dissolution model of calcium silicate hydrates

    International Nuclear Information System (INIS)

    For long-term performance assessment of a cementitious disposal system for TRU waste, a so-called reactive transport computational code, being a numerical simulation code coupled a geochemical model suited to the system includes cement hydrate and a solute transport model, so-called reactive transport computational code, has been developed. The thermodynamic model previously developed in our institute for incongruent dissolution of calcium silicate hydrate (C-S-H) gel, which is a principal product of hydrated cement phase, was incorporated into a geochemical code, Harphrq, to evaluate chemical equilibrium conditions containing cement hydrates. This modification of the code enables a user to evaluate adequately the chemical equilibrium of a system including cement hydrate, such as a dissolution/precipitation of C-S-H gel and/or a change of Ca/Si ratio in C-S-H gel. The modified geochemical code was coupled onto a simplified solute transport code using a compartment model. The coupled code could simulate the processes where various chemical species in aqueous phase migrate through the homogeneous porous materials while locally maintaining chemical equilibrium. The developed reactive transport computational code was verified by comparison with experimental results on batch-type dissolution tests and column-type alteration tests under flow-through conditions of ordinary Portland cement hydrate. Predictive calculation results by the developed code were reasonably accordant with the experimental results, e.g. the distribution of constituent minerals and the composition of pore water in altered ordinary Portland cement hydrate. The validity of the developed code was therefore verified. Analysis on the results by the calculation could indicates special features such as a distribution of Ca/Si ratio in C-S-H gel along the water-flow in the column, and a re-precipitation of C-S-H gel in the downstream side of the dissolution front of C-S-H gel. (author)

  13. Coupling aerosol optics to the chemical transport model MATCH (v5.5.0) and aerosol dynamics module SALSA (v1)

    Science.gov (United States)

    Andersson, E.; Kahnert, M.

    2015-12-01

    Modelling aerosol optical properties is a notoriously difficult task due to the particles' complex morphologies and compositions. Yet aerosols and their optical properties are important for Earth system modelling and remote sensing applications. Operational optics models often make drastic and non realistic approximations regarding morphological properties, which can introduce errors. In this study a new aerosol optics model is implemented, in which more realistic morphologies and mixing states are assumed, especially for black carbon aerosols. The model includes both external and internal mixing of all chemical species, it treats externally mixed black carbon as fractal aggregates, and it accounts for inhomogeneous internal mixing of black carbon by use of a novel "core-grey shell" model. Simulated results of radiative fluxes, backscattering coefficients and the Ångström exponent from the new optics model are compared with results from another model simulating particles as externally mixed homogeneous spheres. To gauge the impact on the optical properties from the new optics model, the known and important effects from using aerosol dynamics serves as a reference. The results show that using a more detailed description of particle morphology and mixing states influences the optical properties to the same degree as aerosol dynamics. This is an important finding suggesting that over-simplified optics models coupled to a chemical transport model can introduce considerable errors; this can strongly effect simulations of radiative fluxes in Earth-system models, and it can compromise the use of remote sensing observations of aerosols in model evaluations and chemical data assimilation.

  14. A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    Science.gov (United States)

    Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.

    1989-01-01

    Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.

  15. Development of Nested, Heterogeneous Ground-Water Flow Models for Study of Transport and Fate of Agricultural Chemicals, Merced County, California

    Science.gov (United States)

    Phillips, S. P.; Green, C. T.; Zamora, C.

    2006-05-01

    Multi-scale models of ground-water flow were developed as part of a study of the transport and fate of agricultural chemicals by the National Water-Quality Assessment (NAWQA) Program of the US Geological Survey. Agricultural chemicals of interest included forms of nitrogen and selected pesticides A three- dimensional local-scale model (17 square km) surrounds a well-instrumented, 1-km transect near the Merced River within a principally agricultural land-use setting. This model is nested within a regional-scale model (2,700 square km) of northeastern San Joaquin Valley, California, which provides hydrologically reasonable boundary conditions for the local model. Boundary fluxes were passed from the regional to local model using a hydraulic-conductivity-weighted distribution. The heterogeneity of aquifer materials was incorporated explicitly into the regional and local models. Three-dimensional kriging was used to interpolate sediment texture data from about 3,500 drillers' logs in the regional model area. The resulting distribution of sediment texture was used to estimate hydraulic parameters for each cell in the 16-layer regional model. A subset of these data was used to generate multiple transition-probability-based realizations of hydrofacies distributions for the 110-layer local model. Explicit depiction of heterogeneity in hydraulic conductivity and porosity in the local model incorporates macro-scale hydrodynamic dispersion into the flow model, allowing more direct comparison of particle-tracking results to tracer-derived estimates of ground-water age. Water levels measured in multi-depth wells along the 1-km transect were used to calibrate the local model (median error 0.12 m). Two-dimensional heat-flow models calibrated using continuous multi-depth temperature data from below the bed of the Merced River suggest an annual range of ground-water inflow of about 0-2.4 cm/d for water year 2005. This estimate compares reasonably well to the 4 cm/d simulated in the

  16. TransCom model simulations of CH4 and related species: linking transport, surface flux and chemical loss with CH4 variability in the troposphere and lower stratosphere

    Directory of Open Access Journals (Sweden)

    R. G. Prinn

    2011-07-01

    Full Text Available A transport model intercomparison experiment (TransCom-CH4 has been designed to investigate the roles of surface emissions, transport and chemical loss in simulating the global methane distribution. Model simulations were conducted using twelve models and four model variants and results were archived for the period of 1990–2007. The transport and removal of six CH4 tracers with different emission scenarios were simulated, with net global emissions of 513 ± 9 and 514 ± 14 Tg CH4 yr−1 for the 1990s and 2000s, respectively. Additionally, sulfur hexafluoride (SF6 was simulated to check the interhemispheric transport, radon (222Rn to check the subgrid scale transport, and methyl chloroform (CH3CCl3 to check the chemical removal by the tropospheric hydroxyl radical (OH. The results are compared to monthly or annual mean time series of CH4, SF6 and CH3CCl3 measurements from 8 selected background sites, and to satellite observations of CH4 in the upper troposphere and stratosphere. Most models adequately capture the vertical gradients in the stratosphere, the average long-term trends, seasonal cycles, interannual variations and interhemispheric gradients at the surface sites for SF6, CH3CCl3 and CH4. The vertical gradients of all tracers between the surface and the upper troposphere are consistent within the models, revealing vertical transport differences between models. We find that the interhemispheric exchange rate (1.39 ± 0.18 yr derived from SF6 is faster by about 11 % in the 2000s compared to the 1990s. Up to 60 % of the interannual variations in the forward CH4 simulations can be explained by accounting for the interannual variations in emissions from biomass burning and wetlands. We also show that the decadal average growth rate likely reached equilibrium in the early 2000s due to the flattening of anthropogenic emission growth since the late 1990s. The modeled CH4 budget is shown to depend strongly on the troposphere

  17. Stochastic models of intracellular transport

    KAUST Repository

    Bressloff, Paul C.

    2013-01-09

    The interior of a living cell is a crowded, heterogenuous, fluctuating environment. Hence, a major challenge in modeling intracellular transport is to analyze stochastic processes within complex environments. Broadly speaking, there are two basic mechanisms for intracellular transport: passive diffusion and motor-driven active transport. Diffusive transport can be formulated in terms of the motion of an overdamped Brownian particle. On the other hand, active transport requires chemical energy, usually in the form of adenosine triphosphate hydrolysis, and can be direction specific, allowing biomolecules to be transported long distances; this is particularly important in neurons due to their complex geometry. In this review a wide range of analytical methods and models of intracellular transport is presented. In the case of diffusive transport, narrow escape problems, diffusion to a small target, confined and single-file diffusion, homogenization theory, and fractional diffusion are considered. In the case of active transport, Brownian ratchets, random walk models, exclusion processes, random intermittent search processes, quasi-steady-state reduction methods, and mean-field approximations are considered. Applications include receptor trafficking, axonal transport, membrane diffusion, nuclear transport, protein-DNA interactions, virus trafficking, and the self-organization of subcellular structures. © 2013 American Physical Society.

  18. Fundamental aspects of plasma chemical physics transport

    CERN Document Server

    Capitelli, Mario; Laricchiuta, Annarita

    2013-01-01

    Fundamental Aspects of Plasma Chemical Physics: Tranpsort develops basic and advanced concepts of plasma transport to the modern treatment of the Chapman-Enskog method for the solution of the Boltzmann transport equation. The book invites the reader to consider actual problems of the transport of thermal plasmas with particular attention to the derivation of diffusion- and viscosity-type transport cross sections, stressing the role of resonant charge-exchange processes in affecting the diffusion-type collision calculation of viscosity-type collision integrals. A wide range of topics is then discussed including (1) the effect of non-equilibrium vibrational distributions on the transport of vibrational energy, (2) the role of electronically excited states in the transport properties of thermal plasmas, (3) the dependence of transport properties on the multitude of Saha equations for multi-temperature plasmas, and (4) the effect of the magnetic field on transport properties. Throughout the book, worked examples ...

  19. Coupling aerosol optics to the MATCH (v5.5.0) chemical transport model and the SALSA (v1) aerosol microphysics module

    Science.gov (United States)

    Andersson, Emma; Kahnert, Michael

    2016-05-01

    A new aerosol-optics model is implemented in which realistic morphologies and mixing states are assumed, especially for black carbon particles. The model includes both external and internal mixing of all chemical species, it treats externally mixed black carbon as fractal aggregates, and it accounts for inhomogeneous internal mixing of black carbon by use of a novel "core-grey-shell" model. Simulated results of aerosol optical properties, such as aerosol optical depth, backscattering coefficients and the Ångström exponent, as well as radiative fluxes are computed with the new optics model and compared with results from an older optics-model version that treats all particles as externally mixed homogeneous spheres. The results show that using a more detailed description of particle morphology and mixing state impacts the aerosol optical properties to a degree of the same order of magnitude as the effects of aerosol-microphysical processes. For instance, the aerosol optical depth computed for two cases in 2007 shows a relative difference between the two optics models that varies over the European region between -28 and 18 %, while the differences caused by the inclusion or omission of the aerosol-microphysical processes range from -50 to 37 %. This is an important finding, suggesting that a simple optics model coupled to a chemical transport model can introduce considerable errors affecting radiative fluxes in chemistry-climate models, compromising comparisons of model results with remote sensing observations of aerosols, and impeding the assimilation of satellite products for aerosols into chemical-transport models.

  20. Models of Chemical Evolution

    OpenAIRE

    Matteucci, Francesca

    2003-01-01

    The basic principles underlying galactic chemical evolution and the most important results of chemical evolution models are discussed. In particular, the chemical evolution of the Milky Way galaxy, for which we possess the majority of observational constraints, is described. Then, it is shown how different star formation histories influence the chemical evolution of galaxies of different morphological type. Finally, the role of abundances and abundance ratios as cosmic clocks is emphasized an...

  1. Subsurface flow and transport of organic chemicals: an assessment of current modeling capability and priority directions for future research (1987-1995)

    Energy Technology Data Exchange (ETDEWEB)

    Streile, G.P.; Simmons, C.S.

    1986-09-01

    Theoretical and computer modeling capability for assessing the subsurface movement and fate of organic contaminants in groundwater was examined. Hence, this study is particularly concerned with energy-related, organic compounds that could enter a subsurface environment and move as components of a liquid phase separate from groundwater. The migration of organic chemicals that exist in an aqueous dissolved state is certainly a part of this more general scenario. However, modeling of the transport of chemicals in aqueous solution has already been the subject of several reviews. Hence, this study emphasizes the multiphase scenario. This study was initiated to focus on the important physicochemical processes that control the behavior of organic substances in groundwater systems, to evaluate the theory describing these processes, and to search for and evaluate computer codes that implement models that correctly conceptualize the problem situation. This study is not a code inventory, and no effort was made to identify every available code capable of representing a particular process.

  2. Feasibility of determining surface emissions of trace gases using an inverse method in a three-dimensional chemical transport model

    Science.gov (United States)

    Hartley, Dana; Prinn, Ronald

    1993-01-01

    The paper investigates the feasibility of using an inverse method based on a linear Kalman filter in a three-dimensional atmospheric transport model, for the determination of regional surface fluxes with rapid convergence, using data from a finite number of observation sites. It was found that the inverse method used was capable to accurately determine regional surface fluxes using the present ALE/GALE sites, and to converge to the correct solution within a year or two, using initial conditions very different from the final solution.

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

    International Nuclear Information System (INIS)

    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

  4. Coupled modeling of groundwater flow solute transport, chemical reactions and microbial processes in the 'SP' island

    Energy Technology Data Exchange (ETDEWEB)

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

    2003-12-01

    The Redox Zone Experiment was carried out at the Aespoe HRL in order to study the redox behavior 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, 1995/. Later, /Banwart et al, 1999/ 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, 2000/ 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 sulfate 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, 2000/ and extends the preliminary microbial model of /Zhang, 2001/ 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 sulfate concentration, thus

  5. 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

  6. Multiple species reactive chemical transport in groundwater: A verification exercise

    International Nuclear Information System (INIS)

    Two multiple-species reactive chemical transport models (FASTCHEM and DYNAMIX) were tested against each other to check for consistency of solutions. For the particular problem studied, FASTCHEM and DYNAMIX led to differences in aqueous concentrations and mineral assemblages primarily because FASTCHEM ignores redox reactions in the transport phase of the calculations. Also, the spatial concentration profiles generated by FASTCHEM tend to be sharper than those generated by DYNAMIX because FASTCHEM is particularly designed to handle advection-dominated transport systems

  7. Modelling the chemical evolution

    OpenAIRE

    Hensler, Gerhard; Recchi, Simone

    2010-01-01

    Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves as one of the cornerstones of cosmological evolution. In order to understand this chemical evolution in morphologically different astrophysical objects models are constructed based on analytical descriptions or numerical methods. For the comparison of their...

  8. A hybrid prediction model for PM2.5 mass and components using a chemical transport model and land use regression

    Science.gov (United States)

    Di, Qian; Koutrakis, Petros; Schwartz, Joel

    2016-04-01

    GEOS-Chem, a chemical transport model, provides time-space continuous estimates of atmospheric pollutants including PM2.5 and its major components, but model predictions are not highly correlated with ground monitoring data. In addition, its spatial resolution is usually too coarse to characterize the spatial pattern in pollutant concentrations in urban environments. Our objective was to calibrate daily GEOS-Chem simulations using ground monitoring data and incorporating meteorological variables, land-use terms and spatial-temporal lagged terms. Major PM2.5 components of our interest include sulfate, nitrate, organic carbon, elemental carbon, ammonium, sea salt and dust. We used a backward propagation neural network to calibrate GEOS-Chem predictions with a spatial resolution of 0.500° × 0.667° using monitoring data collected during the period from 2001 to 2010 for the Northeastern United States. Subsequently, we made predictions at 1 km × 1 km grid cells. We determined the accuracy of the spatial-temporal predictions using ten-fold cross-validation and "leave-one-day-out" cross-validation techniques. We found a high total R2 for PM2.5 mass (all data R2 0.85, yearly values: 0.80-0.88) and PM2.5 components (R2 for individual components were around 0.70-0.80). Our model makes it possible to assess spatially- and temporally-resolved short- and long-term exposures to PM2.5 mass and components for epidemiological studies.

  9. Membrane-integrated physico-chemical treatment of coke-oven wastewater: transport modelling and economic evaluation.

    Science.gov (United States)

    Kumar, Ramesh; Chakrabortty, Sankha; Pal, Parimal

    2015-04-01

    A modelling and simulation study with economic evaluation was carried out for an advanced membrane-integrated hybrid treatment process that ensures reuse of water with recovery of ammoniacal nitrogen as struvite from coke-oven wastewater. Linearized transport model was developed based on extended Nernst-Plank and concentration polarization modulus equation. Effects of pH, transmembrane pressure and cross-flow rate of interest on membrane charge density, solute rejection and solvent flux were investigated. The membrane module was successful in yielding a pure water flux as high as 120 L m(-2) h(-1) removing more than 95 and 96% of the cyanide and phenol, respectively, while permeating more than 90% NH4 (+)-N at a transmembrane pressure of only 15 × 10(2) KPa and at a pH of 10 for a volumetric cross-flow rate of 800 L h(-1). The Fenton's reagents were used to degrade more than 99% of pollutants present in the concentrated stream. The developed model could successfully predict the plant performance as reflected in the very low relative error (0.01-0.12) and overall high correlation coefficient (R(2) > 0.96). Economic analysis indicated that such a membrane-integrated hybrid system could be quite promising in coke wastewater treatment at low cost i.e. $0.934/m(2) of wastewater. PMID:25380632

  10. A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    Science.gov (United States)

    Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui

    1990-01-01

    Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.

  11. A finite-element simulation model for saturated-unsaturated, fluid-density-dependent ground-water flow with energy transport or chemically- reactive single-species solute transport

    Science.gov (United States)

    Voss, C.I.

    1984-01-01

    SUTRA (Saturated-Unsaturated Transport) is a computer program which can be used to simulate the movement of fluid and the transport of either energy or dissolved substances in a subsurface environment. The model employs a two-dimensional hybrid finite-element and integrated-finite-difference method to approximate the governing equations that describe the two interdependent processes that are simulated by SUTRA: (1) fluid density-dependent saturated or unsaturated groundwater flow, and either (2a) transport of a solute in the groundwater, in which the solute may be subject to: equilibrium adsorption on the porous matrix, and both first-order and zero-order production or decay, or, (2b) transport of thermal energy in the groundwater and solid matrix of the aquifer. SUTRA provides, as the primary calculated results, fluid pressures and either solute concentrations or temperatures, as they vary with time, everywhere in the simulated subsurface system. SUTRA may also be used to simulate simpler subsets of the above process. SUTRA may be employed for areal and cross-sectional models of saturated groundwater flow systems, and for cross-sectional models of unsaturated zone flow. Solute transport simulation using SUTRA may be used to simulate natural or man-induced chemical transport, solute sorption, production and decay. SUTRA may be used for simulation of variable density leachate movement, and for cross-sectional simulation of salt-water intrusion in aquifers at near-well or regional scales, with either dispersed or relatively sharp transition zones between fresh water and salt water. SUTRA energy transport simulation may be employed to model thermal regimes in aquifers, subsurface heat conduction, aquifer thermal energy storage systems, geothermal reservoirs, thermal pollution of aquifers, and natural hydrogeologic convection systems. (USGS)

  12. Drug Transport and Pharmacokinetics for Chemical Engineers

    Science.gov (United States)

    Simon, Laurent; Kanneganti, Kumud; Kim, Kwang Seok

    2010-01-01

    Experiments in continuous-stirred vessels were proposed to introduce methods in pharmacokinetics and drug transport to chemical engineering students. The activities can be incorporated into the curriculum to illustrate fundamentals learned in the classroom. An appreciation for the role of pharmacokinetics in drug discovery will also be gained…

  13. Intercomparison of modal and sectional aerosol microphysics representations within the same 3-D global chemical transport model

    Directory of Open Access Journals (Sweden)

    G. W. Mann

    2012-05-01

    Full Text Available In the most advanced aerosol-climate models it is common to represent the aerosol particle size distribution in terms of several log-normal modes. This approach, motivated by computational efficiency, makes assumptions about the shape of the particle distribution that may not always capture the properties of global aerosol. Here, a global modal aerosol microphysics module (GLOMAP-mode is evaluated and improved by comparing against a sectional version (GLOMAP-bin and observations in the same 3-D global offline chemistry transport model. With both schemes, the model captures the main features of the global particle size distribution, with sub-micron aerosol approximately unimodal in continental regions and bi-modal in marine regions. Initial bin-mode comparisons showed that the current values for two size distribution parameter settings in the modal scheme (mode widths and inter-modal separation sizes resulted in clear biases compared to the sectional scheme. By adjusting these parameters in the modal scheme, much better agreement is achieved against the bin scheme and observations. Annual mean surface-level mass of sulphate, sea-salt, black carbon (BC and organic carbon (OC are within 25% in the two schemes in nearly all regions. Surface level concentrations of condensation nuclei (CN, cloud condensation nuclei (CCN, surface area density and condensation sink also compare within 25% in most regions. However, marine CCN concentrations between 30° N and 30° S are systematically 25–60% higher in the modal model, which we attribute to differences in size-resolved particle growth or cloud-processing. Larger differences also exist in regions or seasons dominated by biomass burning and in free-troposphere and high-latitude regions. Indeed, in the free-troposphere, GLOMAP-mode BC is a factor 2–4 higher than GLOMAP-bin, likely due to differences in size-resolved scavenging. Nevertheless, in most parts of the atmosphere, we conclude that bin

  14. Biosensor discovery of thyroxine transport disrupting chemicals

    International Nuclear Information System (INIS)

    Ubiquitous chemicals may interfere with the thyroid system that is essential in the development and physiology of vertebrates. We applied a surface plasmon resonance (SPR) biosensor-based screening method for the fast screening of chemicals with thyroxine (T4) transport disrupting activity. Two inhibition assays using the main thyroid hormone transport proteins, T4 binding globulin (TBG) and transthyretin (TTR), in combination with a T4-coated biosensor chip were optimized and automated for screening chemical libraries. The transport protein-based biosensor assays were rapid, high throughput and bioeffect-related. A library of 62 chemicals including the natural hormones, polychlorinated biphenyls (PCBs), polybrominated diphenylethers (PBDEs) and metabolites, halogenated bisphenol A (BPA), halogenated phenols, pharmaceuticals, pesticides and other potential environmentally relevant chemicals was tested with the two assays. We discovered ten new active compounds with moderate to high affinity for TBG with the TBG assay. Strikingly, the most potent binding was observed with hydroxylated metabolites of the brominated diphenyl ethers (BDEs) BDE 47, BDE 49 and BDE 99, that are commonly found in human plasma. The TTR assay confirmed the activity of previously identified hydroxylated metabolites of PCBs and PBDEs, halogenated BPA and genistein. These results show that the hydroxylated metabolites of the ubiquitous PBDEs not only target the T4 transport at the TTR level, but also, and to a great extent, at the TBG level where most of the T4 in humans is circulating. The optimized SPR biosensor-based transport protein assay is a suitable method for high throughput screening of large libraries for potential thyroid hormone disrupting compounds

  15. CHNTRN: a CHaNnel TRaNsport model for simulating sediment and chemical distribution in a stream/river network

    Energy Technology Data Exchange (ETDEWEB)

    Yeh, G.T.

    1983-09-01

    This report presents the development of a CHaNnel TRaNsport model for simulating sediment and chemical distribution in a stream/river network. A particular feature of the model is its capability to deal with the network system that may consist of any number of joined and branched streams/rivers of comparable size. The model employs a numerical method - an integrated compartment method (ICM) - which greatly facilitates the setup of the matrix equation for the discrete field approximating the corresponding continuous field. Most of the possible boundary conditions that may be anticipated in real-world problems are considered. These include junctions, prescribed concentration, prescribed dispersive flux, and prescribed total flux. The model is applied to two case studies: (1) a single river and (2) a five-segment river in a watershed. Results indicate that the model can realistically simulate the behavior of the sediment and chemical variations in a stream/river network. 11 references, 10 figures, 3 tables.

  16. Top-Down Inversion of Aerosol Emissions through Adjoint Integration of Satellite Radiance and GEOS-Chem Chemical Transport Model

    Science.gov (United States)

    Xu, X.; Wang, J.; Henze, D. K.; Qu, W.; Kopacz, M.

    2012-12-01

    The knowledge of aerosol emissions from both natural and anthropogenic sources are needed to study the impacts of tropospheric aerosol on atmospheric composition, climate, and human health, but large uncertainties persist in quantifying the aerosol sources with the current bottom-up methods. This study presents a new top-down approach that spatially constrains the amount of aerosol emissions from satellite (MODIS) observed reflectance with the adjoint of a chemistry transport model (GEOS-Chem). We apply this technique with a one-month case study (April 2008) over the East Asia. The bottom-up estimated sulfate-nitrate-ammonium precursors, such as sulfur dioxide (SO2), ammonia (NH3), and nitrogen oxides (NOx), all from INTEX-B 2006 inventory, emissions of black carbon (BC), organic carbon (OC) from Bond-2007 inventory, and mineral dust simulated from DEAD dust mobilization scheme, are spatially optimized from the GEOS-Chem model and its adjoint constrained by the aerosol optical depth (AOD) that are derived from MODIS reflectance with the GEOS-Chem aerosol single scattering properties. The adjoint inverse modeling for the study period yields notable decreases in anthropogenic aerosol emissions over China: 436 Gg (33.5%) for SO2, 378 Gg (34.5%) for NH3, 319 (18.8%) for NOx, 10 Gg (9.1%) for BC, and 30 Gg (15.0%) for OC. The total amount of the mineral dust emission is reduced by 56.4% from the DEAD mobilization module which simulates dust production of 19020 Gg. Sub-regional adjustments are significant and directions of changes are spatially different. The model simulation with optimized aerosol emissions shows much better agreement with independent observations from sun-spectrophotometer observed AOD from AERONET, MISR (Multi-angle Imaging SpectroRadiometer) AOD, OMI (Ozone Monitoring Instrument) NO2 and SO2 columns, and surface aerosol concentrations measured over both anthropogenic pollution and dust source regions. Assuming the used bottom-up anthropogenic

  17. Intercomparison of modal and sectional aerosol microphysics representations within the same 3-D global chemical transport model

    Directory of Open Access Journals (Sweden)

    G. W. Mann

    2012-01-01

    Full Text Available A global modal aerosol microphysics module (GLOMAP-mode is evaluated and improved by comparing against a sectional version (GLOMAP-bin and observations in the same 3-D global offline chemistry transport model. With both schemes, the model captures the main features of the global particle size distribution, with sub-micron aerosol approximately unimodal in continental regions and bi-modal in marine regions. Initial bin-mode comparisons showed that various size distribution parameter settings (mode widths and inter-modal separation sizes resulted in clear biases compared to the sectional scheme. By adjusting these parameters in the modal scheme, much better agreement is achieved against the bin scheme and observations. Surface mass of sulphate, sea-salt, black carbon (BC and organic carbon (OC are, on the annual mean, within 25 % in the two schemes in nearly all regions. On the annual mean, surface level concentrations of condensation nuclei (CN, cloud condensation nuclei (CCN, surface area density and condensation sink also compare within 25 % in most regions. However, marine CCN concentrations between 30° N and 30° S are systematically higher in the modal scheme, by 25–60 %, which we attribute to differences in size-resolved particle growth or cloud-processing. Larger differences also exist in regions or seasons dominated by biomass burning and in free-troposphere and high-latitude regions. Indeed, in the free-troposphere, GLOMAP-mode BC is a factor 2–4 higher than GLOMAP-bin, likely due to differences in size-resolved scavenging. Nevertheless, in most parts of the atmosphere, we conclude that bin-mode differences are much less than model-observation differences, although some processes are missing in these runs which may pose a bigger challenge to modal schemes (e.g. boundary layer nucleation, ultra-fine sea-spray. The findings here underline the need for a spectrum of complexity in global models, with size-resolved aerosol properties

  18. Mechanisms controlling surface ozone over East Asia: a multiscale study coupling regional and global chemical transport models

    Directory of Open Access Journals (Sweden)

    M. Lin

    2008-12-01

    Full Text Available Mechanisms controlling surface ozone (O3 over East Asia are examined using the regional Community Multiscale Air Quality (CMAQ model at two horizontal scales: 81 km and 27 km. Through sensitivity studies and comparison with recently available satellite data and surface measurements in China and Japan, we find that the O3 budget over East Asia shows complex interactions among photochemical production, regional transport, meteorological conditions, burning of agricultural residues, and global inflows. For example, wintertime surface O3 over northern domain is sensitive to boundary conditions derived from the MOZART (Model for Ozone and Related Tracers global model, whereas summertime O3 budget is controlled by the competitive processes between photochemical production and monsoonal intrusion of low-O3 marine air masses from tropical Pacific. We find that simulated surface O3 for 2001 does not exhibit the same sharp drop in July and August concentrations that is observed at two mountaintop sites (Tai and Hua for 2004 and Beijing for 1995–2005. CMAQ sensitivity tests with two widely used photochemical schemes demonstrate that over the industrial areas in East Asia north of 30° N, SAPRC99 produces higher values of mean summertime O3 than CBIV, amounting to a difference of 10 ppb. In addition, analysis of NCEP winds and geopotential heights suggests that southwesterly monsoonal intrusion in central east China is weakened in August 2001 as compared with the climatologically mean for 1980–2005. Further examination of the O3 diurnal cycle at nine Japanese sites shows that boundary layer evolution has an important effect on the vertical mixing of ground-level O3, and error in near surface meteorology might contribute to overprediction of nighttime O3 in urban and rural areas. In conclusion, the uncertainties in simulating cloud activities and

  19. Estimated total emissions of trace gases from the Canberra Wildfires of 2003: a new method using satellite measurements of aerosol optical depth & the MOZART chemical transport model

    Directory of Open Access Journals (Sweden)

    C. Paton-Walsh

    2010-06-01

    Full Text Available In this paper we describe a new method for estimating trace gas emissions from large vegetation fires using satellite measurements of aerosol optical depth (AOD at 550 nm, combined with an atmospheric chemical transport model. The method uses a threshold value to screen out normal levels of AOD that may be caused by raised dust, sea salt aerosols or diffuse smoke transported from distant fires. Using this method we infer an estimated total emission of 15±5 Tg of carbon monoxide, 0.05±0.02 Tg of hydrogen cyanide, 0.11±0.03 Tg of ammonia, 0.25±0.07 Tg of formaldehyde, 0.03±0.01 of acetylene, 0.10±0.03 Tg of ethylene, 0.03±0.01 Tg of ethane, 0.21±0.06 Tg of formic acid and 0.28±0.09 Tg of methanol released to the atmosphere from the Canberra fires of 2003. An assessment of the uncertainties in the new method is made and we show that our estimate agrees (within expected uncertainties with estimates made using current conventional methods of multiplying together factors for the area burned, fuel load, the combustion efficiency and the emission factor for carbon monoxide. A simpler estimate derived directly from the satellite AOD measurements is also shown to be in agreement with conventional estimates, suggesting that the method may, under certain meteorological conditions, be applied without the complication of using a chemical transport model. The new method is suitable for estimating emissions from distinct large fire episodes and although it has some significant uncertainties, these are largely independent of the uncertainties inherent in conventional techniques. Thus we conclude that the new method is a useful additional tool for characterising emissions from vegetation fires.

  20. The Impact of Uncertainties in African Biomass Burning Emission Estimates on Modeling Global Air Quality, Long Range Transport and Tropospheric Chemical Lifetimes

    Directory of Open Access Journals (Sweden)

    Guido R. van der Werf

    2012-02-01

    Full Text Available The chemical composition of the troposphere in the tropics and Southern Hemisphere (SH is significantly influenced by gaseous emissions released from African biomass burning (BB. Here we investigate how various emission estimates given in bottom-up BB inventories (GFEDv2, GFEDv3, AMMABB affect simulations of global tropospheric composition using the TM4 chemistry transport model. The application of various model parameterizations for introducing such emissions is also investigated. There are perturbations in near-surface ozone (O3 and carbon monoxide (CO of ~60–90% in the tropics and ~5–10% in the SH between different inventories. Increasing the update frequency of the temporal distribution to eight days generally results in decreases of between ~5 and 10% in near-surface mixing ratios throughout the tropics, which is larger than the influence of increasing the injection heights at which BB emissions are introduced. There are also associated differences in the long range transport of pollutants throughout the SH, where the composition of the free troposphere in the SH is sensitive to the chosen BB inventory. Analysis of the chemical budget terms reveals that the influence of increasing the tropospheric CO burden due to BB on oxidative capacity of the troposphere is mitigated by the associated increase in NOx emissions (and thus O3 with the variations in the CO/N ratio between inventories being low. For all inventories there is a decrease in the tropospheric chemical lifetime of methane of between 0.4 and 0.8% regardless of the CO emitted from African BB. This has implications for assessing the effect of inter-annual variability in BB on the annual growth rate of methane.

  1. Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

    OpenAIRE

    Konstantin P. Katin; Mikhail M. Maslov

    2015-01-01

    We report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism. The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain. For similar radical doping density, electronic characteristics are found to range from insulator to ...

  2. Development of an aerosol chemical transport model RAQM2 and predictions of Northeast Asian aerosol mass, size, chemistry, and mixing type

    Directory of Open Access Journals (Sweden)

    M. Kajino

    2012-05-01

    Full Text Available A new aerosol chemical transport model, Regional Air Quality Model 2 (RAQM2, was developed to simulate Asian air quality. We implemented a simple version of a modal-moment aerosol dynamics model (MADMS and achieved a completely dynamic (non-equilibrium solution of a gas-to-particle mass transfer over a wide range of aerosol diameters from 1 nm to super μm. To consider a variety of atmospheric aerosol properties, a category approach was utilized, in which the aerosols were distributed into 4 categories: Aitken mode (ATK, soot-free accumulation mode (ACM, soot aggregates (AGR, and coarse mode (COR. Condensation, evaporation, and Brownian coagulations for each category were solved dynamically. A regional-scale simulation (Δ x = 60 km was performed for the entire year of 2006 covering the Northeast Asian region. Statistical analyses showed that the model reproduced the regional-scale transport and transformation of the major inorganic anthropogenic and natural air constituents within factors of 2 to 5. The modeled PM1/bulk ratios of the chemical components were consistent with the observations, indicating that the simulations of aerosol mixing types were successful. Non-sea salt SO42- mixed with ATK + ACM was the largest at Hedo in summer, whereas it mixed with AGR was substantial in cold seasons. Ninety-eight percent of the modeled NO3- was mixed with sea salt at Hedo, whereas 53.7% of the NO3- was mixed with sea salt at Gosan, located upwind toward the Asian continent. The condensation of HNO3 onto sea salt particles during transport over the ocean makes the difference in the NO3- mixing type at the two sites. Because the aerosol mixing type alters optical properties and cloud condensation nuclei activity, its accurate prediction and evaluation are indispensable for aerosol-cloud-radiation interaction studies.

  3. Optimal estimation of the surface fluxes of methyl chloride using a 3-D global chemical transport model

    Directory of Open Access Journals (Sweden)

    X. Xiao

    2010-06-01

    Full Text Available Methyl chloride (CH3Cl is a chlorine-containing trace gas in the atmosphere contributing significantly to stratospheric ozone depletion. Large uncertainties in estimates of its source and sink magnitudes and temporal and spatial variations currently exist. GEIA inventories and other bottom-up emission estimates are used to construct a priori maps of the surface fluxes of CH3Cl. The Model of Atmospheric Transport and Chemistry (MATCH, driven by NCEP interannually varying meteorological data, is then used to simulate CH3Cl mole fractions and quantify the time series of sensitivities of the mole fractions at each measurement site to the surface fluxes of various regional and global sources and sinks. We then implement the Kalman filter (with the unit pulse response method to estimate the surface fluxes on regional/global scales with monthly resolution from January 2000 to December 2004. High frequency observations from the AGAGE, SOGE, NIES, and NOAA/ESRL HATS in situ networks and low frequency observations from the NOAA/ESRL HATS flask network are used to constrain the source and sink magnitudes. The inversion results indicate global total emissions around 4100 ± 470 Gg yr−1 with very large emissions of 2200 ± 390 Gg yr−1 from tropical plants, which turn out to be the largest single source in the CH3Cl budget. Relative to their a priori annual estimates, the inversion increases global annual fungal and tropical emissions, and reduces the global oceanic source. The inversion implies greater seasonal and interannual oscillations of the natural sources and sink of CH3Cl compared to the a priori. The inversion also reflects the strong effects of the 2002/2003 globally widespread heat waves and droughts on global emissions from tropical plants, biomass burning and salt marshes, and on the soil sink.

  4. Optimal estimation of the surface fluxes of methyl chloride using a 3-D global chemical transport model

    Directory of Open Access Journals (Sweden)

    X. Xiao

    2009-12-01

    Full Text Available Methyl chloride (CH3Cl is a chlorine-containing trace gas in the atmosphere contributing significantly to stratospheric ozone depletion. Large uncertainties in estimates of its source and sink magnitudes and temporal and spatial variations currently exist. GEIA inventories and other bottom-up emission estimates are used to construct a priori maps of the surface fluxes of CH3Cl. The Model of Atmospheric Transport and Chemistry (MATCH, driven by NCEP interannually varying meteorological data, is then used to simulate CH3Cl mole fractions and quantify the time series of sensitivities of the mole fractions at each measurement site to the surface fluxes of various regional and global sources and sinks. We then implement the Kalman filter (with the unit pulse response method to estimate the surface fluxes on regional/global scales with monthly resolution from January 2000 to December 2004. High frequency observations from the AGAGE, SOGE, NIES, and NOAA/ESRL HATS in situ networks and low frequency observations from the NOAA/ESRL HATS flask network are used to constrain the source and sink magnitudes. The inversion results indicate global total emissions around 4100±470 Gg yr−1 with very large emissions of 2200±390 Gg yr−1 from tropical plants, which turn out to be the largest single source in the CH3Cl budget. Relative to their a priori annual estimates, the inversion increases global annual fungal and tropical emissions, and reduces the global oceanic source. The inversion implies greater seasonal and interannual oscillations of the natural sources and sink of CH3Cl compared to the a priori. The inversion also reflects the strong effects of the 2002/2003 globally widespread heat waves and droughts on global emissions from tropical plants, biomass burning and salt marshes, and on the soil sink.

  5. Modeling chemical kinetics graphically

    NARCIS (Netherlands)

    A. Heck

    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 h

  6. Modeling in Chemical Engineering

    Directory of Open Access Journals (Sweden)

    Jaap van Brakel

    2000-10-01

    Full Text Available Models underlying the use of similarity considerations, dimensionless numbers, and dimensional analysis in chemical engineering are discussed. Special attention is given to the many levels at which models and ceteris paribus conditions play a role and to the modeling of initial and boundary conditions. It is shown that both the laws or dimensionless number correlations and the systems to which they apply are models. More generally, no matter which model or description one picks out, what is being modeled is itself a model of something else. Instead of saying that the artifact S models the given B, it is therefore better to say that S and B jointly make up B and S.

  7. Assessment and Applications of NASA Ozone Data Products Derived from Aura OMI-MLS Satellite Measurements in Context of the GMI Chemical Transport Model

    Science.gov (United States)

    Ziemke, J. R.; Olsen, M. A.; Witte, J. C.; Douglass, A. R.; Strahan, S. E.; Wargan, K.; Liu, X.; Schoeberl, M. R.; Yang, K.; Kaplan, T. B.; Pawson, S.; Duncan, B. N.; Newman, P. A.; Bhartia, K.; Heney, M. K.

    2013-01-01

    Measurements from the Ozone Monitoring Instrument (OMI) and Microwave Limb Sounder (MLS), both onboard the Aura spacecraft, have been used to produce daily global maps of column and profile ozone since August 2004. Here we compare and evaluate three strategies to obtain daily maps of tropospheric and stratospheric ozone from OMI and MLS measurements: trajectory mapping, direct profile retrieval, and data assimilation. Evaluation is based upon an assessment that includes validation using ozonesondes and comparisons with the Global Modeling Initiative (GMI) chemical transport model (CTM). We investigate applications of the three ozone data products from near-decadal and inter-annual timescales to day-to-day case studies. Zonally averaged inter-annual changes in tropospheric ozone from all of the products in any latitude range are of the order 1-2 Dobson Units while changes (increases) over the 8-year Aura record investigated http://eospso.gsfc.nasa.gov/atbd-category/49 vary approximately 2-4 Dobson Units. It is demonstrated that all of the ozone products can measure and monitor exceptional tropospheric ozone events including major forest fire and pollution transport events. Stratospheric ozone during the Aura record has several anomalous inter-annual events including stratospheric warming split events in the Northern Hemisphere extra-tropics that are well captured using the data assimilation ozone profile product. Data assimilation with continuous daily global coverage and vertical ozone profile information is the best of the three strategies at generating a global tropospheric and stratospheric ozone product for science applications.

  8. Reactive Transport Modeling of Chemical and Isotope Data to Identify Degradation Processes of Chlorinated Ethenes in a Diffusion-Dominated Media

    Science.gov (United States)

    Chambon, J. C.; Damgaard, I.; Jeannottat, S.; Hunkeler, D.; Broholm, M. M.; Binning, P. J.; Bjerg, P. L.

    2012-12-01

    Chlorinated ethenes are among the most widespread contaminants in the subsurface and a major threat to groundwater quality at numerous contaminated sites. Many of these contaminated sites are found in low-permeability media, such as clay tills, where contaminant transport is controlled by diffusion. Degradation and transport processes of chlorinated ethenes are not well understood in such geological settings, therefore risk assessment and remediation at these sites are particularly challenging. In this work, a combined approach of chemical and isotope analysis on core samples, and reactive transport modeling has been used to identify the degradation processes occurring at the core scale. The field data was from a site located at Vadsby, Denmark, where chlorinated solvents were spilled during the 1960-70's, resulting in contamination of the clay till and the underlying sandy layer (15 meters below surface). The clay till is heavily contaminated between 4 and 15 mbs, both with the mother compounds PCE/TCE and TCA and the daughter products (DCE, VC, ethene, DCA), indicating the occurrence of natural dechlorination of both PCE/TCE and TCA. Intact core samples of length 0.5m were collected from the source zone (between 6 and 12 mbs). Concentrations and stable isotope ratios of the mother compounds and their daughter products, as well as redox parameters, fatty acids and microbial data, were analyzed with discrete sub-sampling along the cores. More samples (each 5 mm) were collected around the observed higher permeability zones such as sand lenses, sand stringers and fractures, where a higher degradation activity was expected. This study made use of a reactive transport model to investigate the appropriateness of several conceptual models. The conceptual models considered the location of dechlorination and degradation pathways (biotic reductive dechlorination or abiotic β-elimination with iron minerals) in three core profiles. The model includes diffusion in the matrix

  9. Particle reduction strategies - PAREST. Evaluation of emission reduction scenarios using chemical transport calculations. Traffic model TREMOD and traffic model TREMOVE. Sub-report

    International Nuclear Information System (INIS)

    The calculation of transport emissions in PAREST project is made with traffic model TREMOD 4.17 (Transport Emission Model) used by the Federal Environment Agency based on the emission factors of HBEFA 2.1 (Handbook on Emission Factors for Road Traffic). For the PAREST reference scenario 2010-2020 (CLE scenario, ''current legislation'') TREMOD 4.17 was changed (TREMOD 4.17M) in such way that measures ''Introduction of Euro 5 and 6 limit levels for passenger cars and light commercial vehicles'', ''Introduction of a limit value stage Euro VI for heavy commercial vehicles'' and ''Existing truck tolls including promoting the purchase of low-emission heavy duty vehicles'' are integrated in the reference scenario and are no longer treated as an additional measure (Joerss et al., 2010). As an alternative to TREMOD 4.17M emission data sets were created for the project, in which the traffic emissions were calculated with the TREMOVE, version 2.7 (Kugler et al., 2010). TREMOVE is the traffic model used by the European Commission for the development of traffic scenarios. This report documents the differences between the immission distributions of PM10 and NO2, resulting from the application of the European transport model. Considered are the reference 2005, which describes the current state for the year 2005 and the 2020 reference that describes the emission state in 2020 to be achieved.

  10. Numerical simulation of in-situ chemical oxidation (ISCO) and biodegradation of petroleum hydrocarbons using a coupled model for bio-geochemical reactive transport

    Science.gov (United States)

    Marin, I. S.; Molson, J. W.

    2013-05-01

    Petroleum hydrocarbons (PHCs) are a major source of groundwater contamination, being a worldwide and well-known problem. Formed by a complex mixture of hundreds of organic compounds (including BTEX - benzene, toluene, ethylbenzene and xylenes), many of which are toxic and persistent in the subsurface and are capable of creating a serious risk to human health. Several remediation technologies can be used to clean-up PHC contamination. In-situ chemical oxidation (ISCO) and intrinsic bioremediation (IBR) are two promising techniques that can be applied in this case. However, the interaction of these processes with the background aquifer geochemistry and the design of an efficient treatment presents a challenge. Here we show the development and application of BIONAPL/Phreeqc, a modeling tool capable of simulating groundwater flow, contaminant transport with coupled biological and geochemical processes in porous or fractured porous media. BIONAPL/Phreeqc is based on the well-tested BIONAPL/3D model, using a powerful finite element simulation engine, capable of simulating non-aqueous phase liquid (NAPL) dissolution, density-dependent advective-dispersive transport, and solving the geochemical and kinetic processes with the library Phreeqc. To validate the model, we compared BIONAPL/Phreeqc with results from the literature for different biodegradation processes and different geometries, with good agreement. We then used the model to simulate the behavior of sodium persulfate (NaS2O8) as an oxidant for BTEX degradation, coupled with sequential biodegradation in a 2D case and to evaluate the effect of inorganic geochemistry reactions. The results show the advantages of a treatment train remediation scheme based on ISCO and IBR. The numerical performance and stability of the integrated BIONAPL/Phreeqc model was also verified.

  11. UTMTOX, Toxic Chemical Transport in Atmosphere, Ground Water, Sediments

    International Nuclear Information System (INIS)

    A - Description of program or function: UTMTOX is a unified transport model for toxic materials. It combines hydrologic, atmospheric, and sediment transport in one computer code and extends the scope to predict the transport of not only trace metals but also many chemical compounds, including organics. UTMTOX is capable of calculating 1) the atmospheric dispersion of up to 20 chemicals from a maximum of 10 point, 10 line, and 10 area sources; 2) deposition of one chemical at a time in both wet and dry form on foliage or the surface of the earth; 3) surface flow and erosion; 4) percolation through the soil to a stream channel; and 5) flow in the stream channel to the outfall of a watershed. B - Method of solution: UTMTOX calculates rates of flux of chemicals from release to the atmosphere, through deposition on a watershed, infiltration, and runoff from the soil to flow in the stream channel and the associated sediment transport. From these values, mass balances can be established, budgets for the chemical can be made, and concentrations in many environmental compartments can be estimated. Since the coupling is established among three major submodels, they can share data

  12. Using laboratory flow experiments and reactive chemical transport modeling for designing waterflooding of the Agua Fria Reservoir, Poza Rica-Altamira Field, Mexico

    Energy Technology Data Exchange (ETDEWEB)

    Birkle, P.; Pruess, K.; Xu, T.; Figueroa, R.A. Hernandez; Lopez, M. Diaz; Lopez, E. Contreras

    2008-10-01

    Waterflooding for enhanced oil recovery requires that injected waters must be chemically compatible with connate reservoir waters, in order to avoid mineral dissolution-and-precipitation cycles that could seriously degrade formation permeability and injectivity. Formation plugging is a concern especially in reservoirs with a large content of carbonates, such as calcite and dolomite, as such minerals typically react rapidly with an aqueous phase, and have strongly temperature-dependent solubility. Clay swelling can also pose problems. During a preliminary waterflooding pilot project, the Poza Rica-Altamira oil field, bordering the Gulf coast in the eastern part of Mexico, experienced injectivity loss after five months of reinjection of formation waters into well AF-847 in 1999. Acidizing with HCl restored injectivity. We report on laboratory experiments and reactive chemistry modeling studies that were undertaken in preparation for long-term waterflooding at Agua Frma. Using analogous core plugs obtained from the same reservoir interval, laboratory coreflood experiments were conducted to examine sensitivity of mineral dissolution and precipitation effects to water composition. Native reservoir water, chemically altered waters, and distilled water were used, and temporal changes in core permeability, mineral abundances and aqueous concentrations of solutes were monitored. The experiments were simulated with the multi-phase, nonisothermal reactive transport code TOUGHREACT, and reasonable to good agreement was obtained for changes in solute concentrations. Clay swelling caused an additional impact on permeability behavior during coreflood experiments, whereas the modeled permeability depends exclusively on chemical processes. TOUGHREACT was then used for reservoir-scale simulation of injecting ambient-temperature water (30 C, 86 F) into a reservoir with initial temperature of 80 C (176 F). Untreated native reservoir water was found to cause serious porosity and

  13. Development of the RAQM2 aerosol chemical transport model and predictions of the Northeast Asian aerosol mass, size, chemistry, and mixing type

    Directory of Open Access Journals (Sweden)

    M. Kajino

    2012-12-01

    Full Text Available A new aerosol chemical transport model, the Regional Air Quality Model 2 (RAQM2, was developed to simulate the Asian air quality. We implemented a simple version of a triple-moment modal aerosol dynamics model (MADMS and achieved a completely dynamic (non-equilibrium solution of a gas-to-particle mass transfer over a wide range of aerosol diameters from 1 nm to super-μm. To consider a variety of atmospheric aerosol properties, a category approach was utilized in which the aerosols were distributed into four categories: particles in the Aitken mode (ATK, soot-free particles in the accumulation mode (ACM, soot aggregates (AGR, and particles in the coarse mode (COR. The aerosol size distribution in each category is characterized by a single mode. The condensation, evaporation, and Brownian coagulations for each mode were solved dynamically. A regional-scale simulation (Δx = 60 km was performed for the entire year of 2006 covering the Northeast Asian region. The modeled PM1/bulk ratios of the chemical components were consistent with observations, indicating that the simulated aerosol mixing types were consistent with those in nature. The non–sea-salt SO42− mixed with ATK + ACM was the largest at Hedo in summer, whereas the SOSO42− was substantially mixed with AGR in the cold seasons. Ninety-eight percent of the modeled NO3 was mixed with sea salt at Hedo, whereas 53.7% of the NO3 was mixed with sea salt at Gosan, which is located upwind toward the Asian continent. The condensation of HNO3 onto sea salt particles during transport over the ocean accounts for the difference in the NO3 mixing type at the two sites. Because the aerosol mixing type alters the optical properties and cloud condensation nuclei activity, its accurate prediction and evaluation are indispensable for aerosol

  14. Pdf - Transport equations for chemically reacting flows

    Science.gov (United States)

    Kollmann, W.

    1989-01-01

    The closure problem for the transport equations for pdf and the characteristic functions of turbulent, chemically reacting flows is addressed. The properties of the linear and closed equations for the characteristic functional for Eulerian and Lagrangian variables are established, and the closure problem for the finite-dimensional case is discussed for pdf and characteristic functions. It is shown that the closure for the scalar dissipation term in the pdf equation developed by Dopazo (1979) and Kollmann et al. (1982) results in a single integral, in contrast to the pdf, where double integration is required. Some recent results using pdf methods obtained for turbulent flows with combustion, including effects of chemical nonequilibrium, are discussed.

  15. 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...

  16. 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.

  17. The application of an Eulerian chemical and transport model (CMAQ) at fine scale resolution to the UK

    OpenAIRE

    PEDERZOLI Anna

    2008-01-01

    Present-day numerical air quality models are considered essential tools for predicting future air pollutant concentrations and depositions, contributing to the development of new effective strategies for the control and the reduction of pollutant emissions. They simulate concentrations and depositions of pollutants on a wide range of scales (global, national, urban scale) and they are used for identifying critical areas, integrating measurements and achieving a deeper scientifi...

  18. Directed transport in a ratchet with internal and chemical freedoms

    International Nuclear Information System (INIS)

    Graphical abstract: Directed currents in a ratchet including a chemical freedom that provides energy input and an internal freedom modeled as a functional mode of a motor molecule show a direct relation to the structure of the underlying attaractor, limit cycle or chaotic, as reflected in their dependence on the coupling between external and chemical degrees of freedom. - Abstract: We consider mechanisms of directed current in a ratchet model comprising, besides the external freedom where transport occurs, a chemical freedom that replaces the familiar external driving by an autonomous dynamics providing energy input, and an internal freedom representing a functional mode of a motor molecule. The dependence of the current on various parameters is studied in numerical simulations of our model. In particular, we point out the role of the internal freedom as a buffer between energy input and output of mechanical work that allows a temporary storage of injected energy and can contribute to the efficiency of current generation.

  19. Groupage Cargo Transportation Model

    OpenAIRE

    Aleksejevs Ruslans; Guseinovs Raufs; Medvedev Alexander N.; Guseynov Sharif E.

    2016-01-01

    In this work we consider a specific problem of optimal planning of maritime transportation of multiproduct cargo by ships of one (corporate strategy) or several (partially corporate strategy) companies: the core of the problem consists of the existence of the network of intermediate seaports (i.e. transitional seaports), where for every ship arrived the cargo handling is done, and which are situated between the starting and the finishing seaports. In this work, there are mathematical models b...

  20. Methodology for evaluating lateral boundary conditions in the regional chemical transport model MATCH (v5.5.0) using combined satellite and ground-based observations

    Science.gov (United States)

    Andersson, E.; Kahnert, M.; Devasthale, A.

    2015-11-01

    Hemispheric transport of air pollutants can have a significant impact on regional air quality, as well as on the effect of air pollutants on regional climate. An accurate representation of hemispheric transport in regional chemical transport models (CTMs) depends on the specification of the lateral boundary conditions (LBCs). This study focuses on the methodology for evaluating LBCs of two moderately long-lived trace gases, carbon monoxide (CO) and ozone (O3), for the European model domain and over a 7-year period, 2006-2012. The method is based on combining the use of satellite observations at the lateral boundary with the use of both satellite and in situ ground observations within the model domain. The LBCs are generated by the global European Monitoring and Evaluation Programme Meteorological Synthesizing Centre - West (EMEP MSC-W) model; they are evaluated at the lateral boundaries by comparison with satellite observations of the Terra-MOPITT (Measurements Of Pollution In The Troposphere) sensor (CO) and the Aura-OMI (Ozone Monitoring Instrument) sensor (O3). The LBCs from the global model lie well within the satellite uncertainties for both CO and O3. The biases increase below 700 hPa for both species. However, the satellite retrievals below this height are strongly influenced by the a priori data; hence, they are less reliable than at, e.g. 500 hPa. CO is, on average, underestimated by the global model, while O3 tends to be overestimated during winter, and underestimated during summer. A regional CTM is run with (a) the validated monthly climatological LBCs from the global model; (b) dynamical LBCs from the global model; and (c) constant LBCs based on in situ ground observations near the domain boundary. The results are validated against independent satellite retrievals from the Aqua-AIRS (Atmospheric InfraRed Sounder) sensor at 500 hPa, and against in situ ground observations from the Global Atmospheric Watch (GAW) network. It is found that (i) the use of

  1. Tropical troposphere to stratosphere transport of carbon monoxide and long-lived trace species in the Chemical Lagrangian Model of the Stratosphere (CLaMS

    Directory of Open Access Journals (Sweden)

    R. Pommrich

    2014-08-01

    Full Text Available Variations in the mixing ratio of trace gases of tropospheric origin entering the stratosphere in the tropics are of interest for assessing both troposphere to stratosphere transport fluxes in the tropics and the impact of these transport fluxes on the composition of the tropical lower stratosphere. Anomaly patterns of carbon monoxide (CO and long-lived tracers in the lower tropical stratosphere allow conclusions about the rate and the variability of tropical upwelling to be drawn. Here, we present a simplified chemistry scheme for the Chemical Lagrangian Model of the Stratosphere (CLaMS for the simulation, at comparatively low numerical cost, of CO, ozone, and long-lived trace substances (CH4, N2O, CCl3F (CFC-11, CCl2F2 (CFC-12, and CO2 in the lower tropical stratosphere. For the long-lived trace substances, the boundary conditions at the surface are prescribed based on ground-based measurements in the lowest model level. The boundary condition for CO in the free troposphere is deduced from MOPITT measurements (at ≈ 700–200 hPa. Due to the lack of a specific representation of mixing and convective uplift in the troposphere in this model version, enhanced CO values, in particular those resulting from convective outflow are underestimated. However, in the tropical tropopause layer and the lower tropical stratosphere, there is relatively good agreement of simulated CO with in-situ measurements (with the exception of the TROCCINOX campaign, where CO in the simulation is biased low ≈ 10–20 ppbv. Further, the model results are of sufficient quality to describe large scale anomaly patterns of CO in the lower stratosphere. In particular, the zonally averaged tropical CO anomaly patterns (the so called "tape recorder" patterns simulated by this model version of CLaMS are in good agreement with observations. The simulations show a too rapid upwelling compared to observations as a consequence of the overestimated vertical velocities in

  2. Groupage Cargo Transportation Model

    Directory of Open Access Journals (Sweden)

    Aleksejevs Ruslans

    2016-03-01

    Full Text Available In this work we consider a specific problem of optimal planning of maritime transportation of multiproduct cargo by ships of one (corporate strategy or several (partially corporate strategy companies: the core of the problem consists of the existence of the network of intermediate seaports (i.e. transitional seaports, where for every ship arrived the cargo handling is done, and which are situated between the starting and the finishing seaports. In this work, there are mathematical models built from scratch in the form of multicriteria optimization problem; then the goal attainment method of Gembicki is used for reducing the built models to a one-criterion problem of linear programming.

  3. Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

    Directory of Open Access Journals (Sweden)

    Konstantin P. Katin

    2015-01-01

    Full Text Available We report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM considering Landauer-Büttiker formalism. The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain. For similar radical doping density, electronic characteristics are found to range from insulator to narrow-gap semiconductor depending on the nature of the covalent bonding. Therefore it has become possible to tune electronic properties of the cubane-based one-dimensional oligomers by the functionalization for nanoelectronic applications.

  4. Evaluation of chemical transport model predictions of primary organic aerosol for air masses classified by particle component-based factor analysis

    Directory of Open Access Journals (Sweden)

    C. A. Stroud

    2012-09-01

    Full Text Available Observations from the 2007 Border Air Quality and Meteorology Study (BAQS-Met 2007 in Southern Ontario, Canada, were used to evaluate predictions of primary organic aerosol (POA and two other carbonaceous species, black carbon (BC and carbon monoxide (CO, made for this summertime period by Environment Canada's AURAMS regional chemical transport model. Particle component-based factor analysis was applied to aerosol mass spectrometer measurements made at one urban site (Windsor, ON and two rural sites (Harrow and Bear Creek, ON to derive hydrocarbon-like organic aerosol (HOA factors. A novel diagnostic model evaluation was performed by investigating model POA bias as a function of HOA mass concentration and indicator ratios (e.g. BC/HOA. Eight case studies were selected based on factor analysis and back trajectories to help classify model bias for certain POA source types. By considering model POA bias in relation to co-located BC and CO biases, a plausible story is developed that explains the model biases for all three species.

    At the rural sites, daytime mean PM1 POA mass concentrations were under-predicted compared to observed HOA concentrations. POA under-predictions were accentuated when the transport arriving at the rural sites was from the Detroit/Windsor urban complex and for short-term periods of biomass burning influence. Interestingly, the daytime CO concentrations were only slightly under-predicted at both rural sites, whereas CO was over-predicted at the urban Windsor site with a normalized mean bias of 134%, while good agreement was observed at Windsor for the comparison of daytime PM1 POA and HOA mean values, 1.1 μg m−3 and 1.2 μg m−3, respectively. Biases in model POA predictions also trended from positive to negative with increasing HOA values. Periods of POA over-prediction were most evident at the urban site on calm nights due to an overly-stable model surface layer

  5. Sensitivity to grid resolution in the ability of a chemical transport model to simulate observed oxidant chemistry under high-isoprene conditions

    Science.gov (United States)

    Yu, Karen; Jacob, Daniel J.; Fisher, Jenny A.; Kim, Patrick S.; Marais, Eloise A.; Miller, Christopher C.; Travis, Katherine R.; Zhu, Lei; Yantosca, Robert M.; Sulprizio, Melissa P.; Cohen, Ron C.; Dibb, Jack E.; Fried, Alan; Mikoviny, Tomas; Ryerson, Thomas B.; Wennberg, Paul O.; Wisthaler, Armin

    2016-04-01

    Formation of ozone and organic aerosol in continental atmospheres depends on whether isoprene emitted by vegetation is oxidized by the high-NOx pathway (where peroxy radicals react with NO) or by low-NOx pathways (where peroxy radicals react by alternate channels, mostly with HO2). We used mixed layer observations from the SEAC4RS aircraft campaign over the Southeast US to test the ability of the GEOS-Chem chemical transport model at different grid resolutions (0.25° × 0.3125°, 2° × 2.5°, 4° × 5°) to simulate this chemistry under high-isoprene, variable-NOx conditions. Observations of isoprene and NOx over the Southeast US show a negative correlation, reflecting the spatial segregation of emissions; this negative correlation is captured in the model at 0.25° × 0.3125° resolution but not at coarser resolutions. As a result, less isoprene oxidation takes place by the high-NOx pathway in the model at 0.25° × 0.3125° resolution (54 %) than at coarser resolution (59 %). The cumulative probability distribution functions (CDFs) of NOx, isoprene, and ozone concentrations show little difference across model resolutions and good agreement with observations, while formaldehyde is overestimated at coarse resolution because excessive isoprene oxidation takes place by the high-NOx pathway with high formaldehyde yield. The good agreement of simulated and observed concentration variances implies that smaller-scale non-linearities (urban and power plant plumes) are not important on the regional scale. Correlations of simulated vs. observed concentrations do not improve with grid resolution because finer modes of variability are intrinsically more difficult to capture. Higher model resolution leads to decreased conversion of NOx to organic nitrates and increased conversion to nitric acid, with total reactive nitrogen oxides (NOy) changing little across model resolutions. Model concentrations in the lower free troposphere are also insensitive to grid resolution. The

  6. Tropospheric nitric acid columns from the IASI satellite instrument interpreted with a chemical transport model: Implications for parameterizations of nitric oxide production by lightning

    Science.gov (United States)

    Cooper, Matthew; Martin, Randall V.; Wespes, Catherine; Coheur, Pierre-Francois; Clerbaux, Cathy; Murray, Lee T.

    2014-08-01

    This paper interprets tropical tropospheric nitric acid columns from the Infrared Atmospheric Sounding Interferometer (IASI) satellite instrument with a global chemical transport model (GEOS-Chem). GEOS-Chem and IASI columns generally agree over the tropical ocean to within 10%. However, the GEOS-Chem simulation underestimates IASI nitric acid over Southeast Asia by a factor of 2. The regional nitric acid bias is confirmed by comparing the GEOS-Chem simulation with additional satellite (High Resolution Dynamics Limb Sounder, Atmospheric Chemistry Experiment Fourier Transform Spectrometer) and aircraft (Pacific Exploratory Mission (PEM)-Tropics A and PEM-West B) observations of the middle and upper troposphere. This bias appears to be driven by the lightning NOx parameterization, both in terms of the magnitude of the NOx source and the ozone production efficiency of concentrated lightning NOx plumes. We tested a subgrid lightning plume parameterization and found that an ozone production efficiency of 15 mol/mol in lightning plumes over Southeast Asia in conjunction with an additional 0.5 Tg N would reduce the regional nitric acid bias from 92% to 6% without perturbing the rest of the tropics. Other sensitivity studies such as modified NOx yield per flash, increased altitude of lightning NOx emissions, decreased convective mass flux, or increased scavenging of nitric acid required unrealistic changes to reduce the bias.

  7. Reactive transport modeling of chemical and isotope data to identify degradation processes of chlorinated ethenes in a diffusion-dominated media

    DEFF Research Database (Denmark)

    Chambon, Julie Claire Claudia; Damgaard, Ida; Jeannottat, Simon;

    Chlorinated ethenes are among the most widespread contaminants in the subsurface and a major threat to groundwater quality at numerous contaminated sites. Many of these contaminated sites are found in low-permeability media, such as clay tills, where contaminant transport is controlled by diffusi...... important finding, that is further supported by microbial and chemical data. Improved understanding of degradation processes in clay tills is useful for improving the reliability of risk assessment and the design of remediation schemes for chlorinated solvents....... modeling has been used to identify the degradation processes occurring at the core scale. The field data was from a site located at Vadsby, Denmark, where chlorinated solvents were spilled during the 1960-70’s, resulting in contamination of the clay till and the underlying sandy layer (15 meters below...... source zone (between 6 and 12 mbs). Concentrations and stable isotope ratios of the mother compounds and their daughter products, as well as redox parameters, fatty acids and microbial data, were analyzed with discrete sub-sampling along the cores. More samples (each 5 mm) were collected around the...

  8. Long range transport of intense biomass plumes from forest fires in Australia during the 2002/2003 summer: measurements and 3-D chemical transport modeling of the emission plumes

    International Nuclear Information System (INIS)

    Full text: The Australian forest fires near Canberra in the summer of 2002/2003 produced large quantities of smoke and various emission products. These fires were very intense to the point where smoke was injected in to the lower stratosphere, as well as being transported many thousands of kilometers zonally. These fire emissions were recorded in both Wollongong, (34.4S, 150.5E, 0.03 km asl), Australia, some hundreds of kilometers to the north east, as well as Lauder (45.0S, 169.7E, 0.37 km asl), New Zealand, nearly 2000 km to the south east of the fire sources. Both of these locations (Wollongong and Lauder), are instrumented sites as part of the Network for the Detection of Atmospheric Composition Change (NDACC). Wollongong has a high resolution FTIR spectrometer with a collocated UV/Visible spectrometer. Lauder is a fully instrumented primary NDAAC site that includes FTIR and UV/Visible spectrometers as well as various ozone measuring capabilities (lidar, balloons, Dobson). Several smoke events were captured at both sites, with enhanced levels of a number of key biomass burning gases recorded by the remote sensing instruments. Included in this suite of scientific data are model studies of the fire events using the 3-D chemical transport model GEOSCHEM, which uses emission data from GFED2 (biomass burning) and EDGAR (global NOx, CO). GEOSCHEM is driven by assimilated meteorological fields from the Goddard Earth Observing System of the NASA Global Modeling and Assimilation Office (GMAO). This presentation will describe the instrumentation involved, the relevant emission gases retrieved and subsequent interpretation in terms of the 3-D model output from GEOSCHEM. (author)

  9. Testing and validation of numerical models of groundwater flow, solute transport and chemical reactions in fractured granites: A quantitative study of the hydrogeological and hydrochemical impact produced

    International Nuclear Information System (INIS)

    This work deals with numerical modeling of groundwater flow, solute transport and chemical reactions through fractured media. These models have been developed within the framework of research activities founded by ENRESA , the Spanish Company for Nuclear Waste Management. This project is the result of a collaborative agreement between ENRESA and his equivalent Swedish Company (SKB) through the research project Task Force 5 of the Aspo Underground Laboratory. One of the objectives of this project is to assess quantitatively th hydrogeological and hydrochemical impact produced by the construction of a Deep Geological Repository in fractured granites. This is important because the new conditions altered construction impact will constitute the initial conditions for the repository closure stage. A second goo l of this work deals with testing the ability of current numerical tools to cope simultaneously with the complex hydrogeological and hydrochemical settlings, which are expected to take place in actual nuclear waste underground repositories constructed in crystalline fractured bed racks. This study has been undertaken through the performance of numerical models, which have subsequently been applied to simulate the hydrogeological and hydrochemical behavior of a granite massif, at a kilo metrical scale, during construction of the Aspo Hard Rock Underground Laboratory (Sweden). The Aspo Hard Rock Laboratory is a prototype, full-scale underground facility launched and operated by SKB. The main aim of the laboratory is to provide an opportunity for research, development and demonstration in a realistic rock environment down to the depth planned for the future deep repository. The framework of this underground facility provides a unique opportunity to attempt the objectives of the present dissertation. (Author)

  10. Testing and validation of numerical models of groundwater flow, solute transport and chemical reactions in fractured granites: A quantitative study of the hydrogeological and hydrochemical impact produced

    Energy Technology Data Exchange (ETDEWEB)

    Molinero Huguet, J.

    2001-07-01

    This work deals with numerical modeling of groundwater flow, solute transport and chemical reactions through fractured media. These models have been developed within the framework of research activities founded by ENRESA , the Spanish Company for Nuclear Waste Management. This project is the result of a collaborative agreement between ENRESA and his equivalent Swedish Company (SKB) through the research project Task Force 5 of the Aspo Underground Laboratory. One of the objectives of this project is to assess quantitatively th hydrogeological and hydrochemical impact produced by the construction of a Deep Geological Repository in fractured granites. This is important because the new conditions altered construction impact will constitute the initial conditions for the repository closure stage. A second goo l of this work deals with testing the ability of current numerical tools to cope simultaneously with the complex hydrogeological and hydrochemical settlings, which are expected to take place in actual nuclear waste underground repositories constructed in crystalline fractured bed racks. This study has been undertaken through the performance of numerical models, which have subsequently been applied to simulate the hydrogeological and hydrochemical behavior of a granite massif, at a kilo metrical scale, during construction of the Aspo Hard Rock Underground Laboratory (Sweden). The Aspo Hard Rock Laboratory is a prototype, full-scale underground facility launched and operated by SKB. The main aim of the laboratory is to provide an opportunity for research, development and demonstration in a realistic rock environment down to the depth planned for the future deep repository. The framework of this underground facility provides a unique opportunity to attempt the objectives of the present dissertation. (Author)

  11. Aerosol Types using Passive Remote Sensing: Global Distribution, Consistency Check, Total-Column Investigation and Translation into Composition Derived from Climate and Chemical Transport Model

    Science.gov (United States)

    Kacenelenbogen, M. S.; Dawson, K. W.; Johnson, M. S.; Burton, S. P.; Redemann, J.; Hasekamp, O. P.; Hair, J. W.; Ferrare, R. A.; Butler, C. F.; Holben, B. N.; Beyersdorf, A. J.; Ziemba, L. D.; Froyd, K. D.; Dibb, J. E.; Shingler, T.; Sorooshian, A.; Jimenez, J. L.; Campuzano Jost, P.; Jacob, D. J.

    2015-12-01

    To improve the predictions of aerosol composition in chemical transport models (CTMs) and global climate models (GCMs), we have developed an aerosol classification algorithm (called Specified Clustering and Mahalanobis Classification, SCMC) that assigns an aerosol type to multi-parameter retrievals by spaceborne, airborne or ground based passive remote sensing instruments [Russell et al., 2014]. The aerosol types identified by our scheme are pure dust, polluted dust, urban-industrial/developed economy, urban-industrial/developing economy, dark biomass smoke, light biomass smoke and pure marine. We apply the SCMC method to two different total-column datasets of aerosol optical properties: inversions from the ground-based AErosol RObotic NETwork (AERONET) and retrievals from the space-borne POLDER (Polarization and Directionality of Earth's Reflectances) instrument. The POLDER retrievals that we use differ from the standard POLDER retrievals [Deuzé et al., 2001] as they make full use of multi-angle, multispectral polarimetric data [Hasekamp et al., 2011]. We analyze agreement in the aerosol types inferred from both AERONET and POLDER globally. Then, we investigate how our total-column "effective" SCMC aerosol types relate to different aerosol types within the column (i.e. either a mixture of different types within one layer in the vertical or the stacking of different aerosol types within the vertical column). For that, we compare AERONET-SCMC aerosol types to collocated NASA LaRC HSRL vertically resolved aerosol types [Burton et al., 2012] during the SEAC4RS and DISCOVER-AQ airborne field experiments, mostly over Texas in Aug-Sept 2013. Finally, in order to evaluate the GEOS-Chem CTM aerosol types, we translate each of our SCMC aerosol type into a unique distribution of GEOS-Chem aerosol composition (e.g. biomass burning, dust, sulfate, sea salt). We bridge the gap between remote sensing and model-inferred aerosol types by using multiple years of collocated AERONET

  12. Seasonal variation of spherical aerosols distribution in East Asia based on ground and space Lidar observation and a Chemical transport model

    Science.gov (United States)

    Hara, Y.; Yumimoto, K.; Uno, I.; Shimizu, A.; Sugimoto, N.; Ohara, T.

    2009-12-01

    The anthropogenic aerosols largely impact on not only human health but also global climate system, therefore air pollution in East Asia due to a rapid economic growth has been recognized as a significant environmental problem. Several international field campaigns had been conducted to elucidate pollutant gases, aerosols characteristics and radiative forcing in East Asia. (e.g., ACE-Asia, TRACE-P, ADEC, EAREX 2005). However, these experiments were mainly conducted in springtime, therefore seasonal variation of aerosols distribution has not been clarified well yet. National Institute for Environmental Studies (NIES) has been constructing a lidar networks by automated dual wavelength / polarization Mie-lidar systems to observe the atmospheric environment in Asian region since 2001. Furthermore, from June 2006, space-borne backscatter lidar, Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), onboard NASA/CALIPSO satellite, measures continuous global aerosol and cloud vertical distribution with very high spatial resolution. In this paper, we will show the seasonal variation of aerosols distribution in East Asia based on the NIES lidar network observation, Community Multi-scale Air Quality Modeling System (CMAQ) chemical transport model simulation and CALIOP observation over the period from July 2006 to December 2008. We found that CMAQ result explains the typical seasonal aerosol characteristics by lidar observations. For example, CMAQ and ground lidar showed a summertime peak of aerosol optical thickness (AOT) at Beijing, an autumn AOT peak at Guangzhou and summertime AOT trough at Hedo, Okinawa. These characteristics are mainly controlled by seasonal variations of Asian summer/winter monsoon system. We also examined the CMAQ seasonal average aerosol extinction profiles with ground lidar and CALIOP extinction data. These comparisons clarified that the CMAQ reproduced the observed aerosol layer depth well in the downwind region. Ground lidar and CALIOP seasonal

  13. Reactive transport models and simulation with ALLIANCES

    International Nuclear Information System (INIS)

    Many chemical processes influence the evolution of nuclear waste storage. As a result, simulations based only upon transport and hydraulic processes fail to describe adequately some industrial scenarios. We need to take into account complex chemical models (mass action laws, kinetics...) which are highly non-linear. In order to simulate the coupling of these chemical reactions with transport, we use a classical Sequential Iterative Approach (SIA), with a fixed point algorithm, within the mainframe of the ALLIANCES platform. This approach allows us to use the various transport and chemical modules available in ALLIANCES, via an operator-splitting method based upon the structure of the chemical system. We present five different applications of reactive transport simulations in the context of nuclear waste storage: 1. A 2D simulation of the lixiviation by rain water of an underground polluted zone high in uranium oxide; 2. The degradation of the steel envelope of a package in contact with clay. Corrosion of the steel creates corrosion products and the altered package becomes a porous medium. We follow the degradation front through kinetic reactions and the coupling with transport; 3. The degradation of a cement-based material by the injection of an aqueous solution of zinc and sulphate ions. In addition to the reactive transport coupling, we take into account in this case the hydraulic retroaction of the porosity variation on the Darcy velocity; 4. The decalcification of a concrete beam in an underground storage structure. In this case, in addition to the reactive transport simulation, we take into account the interaction between chemical degradation and the mechanical forces (cracks...), and the retroactive influence on the structure changes on transport; 5. The degradation of the steel envelope of a package in contact with a clay material under a temperature gradient. In this case the reactive transport simulation is entirely directed by the temperature changes and

  14. Assessing the Parameterization of Nitric Oxide Emissions By Lightning in a Chemical Transport Model with Nitric Acid Columns from the IASI Satellite Instrument

    Science.gov (United States)

    Cooper, M.; Martin, R.; Wespes, C.; Coheur, P. F.; Clerbaux, C.; Murray, L. T.

    2014-12-01

    Nitrogen oxides (NOx ≡ NO + NO2) in the free troposphere largely control the production of ozone (O3), an important greenhouse gas and atmospheric oxidant. As HNO3 is the dominant sink of tropospheric NOx, improved understanding of its production and loss mechanisms can help to better constrain NOx emissions, and in turn improve understanding of ozone production and its effect on climate. However, this understanding is inhibited by the scarcity of direct measurements of free tropospheric HNO3, particularly in the tropics. We interpret tropical tropospheric nitric acid columns from the IASI satellite instrument with a global chemical transport model (GEOS-Chem). Overall GEOS-Chem generally agrees with IASI, however we find that the simulation underestimates IASI nitric acid over Southeast Asia by a factor of two. The bias is confirmed by comparing the GEOS-Chem simulation with additional satellite (HIRDLS, ACE-FTS) and aircraft (PEM-Tropics A and PEM-West B) observations of the middle and upper troposphere. We show that this bias can be explained by the parameterization of lightning NOx emissions, primarily from the misrepresentation of concentrated subgrid lightning NOx plumes. We tested a subgrid lightning plume parameterization and found that an additional 0.5 Tg N with an ozone production efficiency of 15 mol/mol would reduce the regional nitric acid bias from 92% to 6% without perturbing the rest of the tropics. Other sensitivity studies such as modified NOx yield per flash, increased altitude of lightning NOx emissions, or changes to convective mass flux or wet deposition of nitric acid required unrealistic changes to reduce the bias. This work demonstrates the importance of a comprehensive lightning parameterization to constraining NOx emissions.

  15. 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.

  16. Transport of reactive chemicals in sediment-laden streams

    Science.gov (United States)

    Revelli, R.; Ridolfi, L.

    This paper deals with the transport of chemicals in a turbulent stream when both sorbing suspended load and decay reactions are present. These conditions, which can be found quite commonly in rivers, give rise to interesting behaviour. Important and not trivial processes are added and interact with the classical diffusive, advective, and dispersive mechanisms. Due to the sorption process, the chemical divides into an aqueous and a sorbed phase which follow different evolutions: the aqueous phase is regulated by turbulent diffusion, advection and shear, while the sorbed one undergoes the same fluid dynamic mechanisms but through the evolution of suspended sediment, which is also subjected to sedimentation. The evolutions of the two phases are not separate, as the sorption-desorption exchanges between the aqueous and sorbed phases connect their dynamics. In turn, the decay reactions, being able to modify the concentrations in the two phases, influence the sorption process and therefore the entire transport dynamics. A complex picture results where several nonlinear interactions occur. The main objective of the work is to obtain the one-dimensional partial differential equation that describes the temporal and spatial dynamics of the depth-averaged concentration of the chemical. Due to the existence of three well separated time scales in the whole transport process, the mathematical homogenization theory is adopted to average the two-dimensional model, and the most general case is dealt with in which sediment transport is unsteady while the reactions are nonlinear and different for the aqueous and sorbed phases. Finally, some examples of real cases are discussed where the influence of unsteady suspended sediment dynamics and the nonlinearity of reactions is analyzed, while the role of the several nonlinear differential terms in the model is highlighted.

  17. JOVIAN STRATOSPHERE AS A CHEMICAL TRANSPORT SYSTEM: BENCHMARK ANALYTICAL SOLUTIONS

    International Nuclear Information System (INIS)

    We systematically investigated the solvable analytical benchmark cases in both one- and two-dimensional (1D and 2D) chemical-advective-diffusive systems. We use the stratosphere of Jupiter as an example but the results can be applied to other planetary atmospheres and exoplanetary atmospheres. In the 1D system, we show that CH4 and C2H6 are mainly in diffusive equilibrium, and the C2H2 profile can be approximated by modified Bessel functions. In the 2D system in the meridional plane, analytical solutions for two typical circulation patterns are derived. Simple tracer transport modeling demonstrates that the distribution of a short-lived species (such as C2H2) is dominated by the local chemical sources and sinks, while that of a long-lived species (such as C2H6) is significantly influenced by the circulation pattern. We find that an equator-to-pole circulation could qualitatively explain the Cassini observations, but a pure diffusive transport process could not. For slowly rotating planets like the close-in extrasolar planets, the interaction between the advection by the zonal wind and chemistry might cause a phase lag between the final tracer distribution and the original source distribution. The numerical simulation results from the 2D Caltech/JPL chemistry-transport model agree well with the analytical solutions for various cases.

  18. JOVIAN STRATOSPHERE AS A CHEMICAL TRANSPORT SYSTEM: BENCHMARK ANALYTICAL SOLUTIONS

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xi; Shia Runlie; Yung, Yuk L., E-mail: xiz@gps.caltech.edu [Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 (United States)

    2013-04-20

    We systematically investigated the solvable analytical benchmark cases in both one- and two-dimensional (1D and 2D) chemical-advective-diffusive systems. We use the stratosphere of Jupiter as an example but the results can be applied to other planetary atmospheres and exoplanetary atmospheres. In the 1D system, we show that CH{sub 4} and C{sub 2}H{sub 6} are mainly in diffusive equilibrium, and the C{sub 2}H{sub 2} profile can be approximated by modified Bessel functions. In the 2D system in the meridional plane, analytical solutions for two typical circulation patterns are derived. Simple tracer transport modeling demonstrates that the distribution of a short-lived species (such as C{sub 2}H{sub 2}) is dominated by the local chemical sources and sinks, while that of a long-lived species (such as C{sub 2}H{sub 6}) is significantly influenced by the circulation pattern. We find that an equator-to-pole circulation could qualitatively explain the Cassini observations, but a pure diffusive transport process could not. For slowly rotating planets like the close-in extrasolar planets, the interaction between the advection by the zonal wind and chemistry might cause a phase lag between the final tracer distribution and the original source distribution. The numerical simulation results from the 2D Caltech/JPL chemistry-transport model agree well with the analytical solutions for various cases.

  19. The impact of snow nitrate photolysis on boundary layer chemistry and the recycling and redistribution of reactive nitrogen across Antarctica and Greenland in a global chemical transport model

    Science.gov (United States)

    Zatko, Maria; Geng, Lei; Alexander, Becky; Sofen, Eric; Klein, Katarina

    2016-03-01

    The formation and recycling of reactive nitrogen (NO, NO2, HONO) at the air-snow interface has implications for air quality and the oxidation capacity of the atmosphere in snow-covered regions. Nitrate (NO3-) photolysis in snow provides a source of oxidants (e.g., hydroxyl radical) and oxidant precursors (e.g., nitrogen oxides) to the overlying boundary layer, and alters the concentration and isotopic (e.g., δ15N) signature of NO3- preserved in ice cores. We have incorporated an idealized snowpack with a NO3- photolysis parameterization into a global chemical transport model (Goddard Earth Observing System (GEOS) Chemistry model, GEOS-Chem) to examine the implications of snow NO3- photolysis for boundary layer chemistry, the recycling and redistribution of reactive nitrogen, and the preservation of ice-core NO3- in ice cores across Antarctica and Greenland, where observations of these parameters over large spatial scales are difficult to obtain. A major goal of this study is to examine the influence of meteorological parameters and chemical, optical, and physical snow properties on the magnitudes and spatial patterns of snow-sourced NOx fluxes and the recycling and redistribution of reactive nitrogen across Antarctica and Greenland. Snow-sourced NOx fluxes are most influenced by temperature-dependent quantum yields of NO3- photolysis, photolabile NO3- concentrations in snow, and concentrations of light-absorbing impurities (LAIs) in snow. Despite very different assumptions about snowpack properties, the range of model-calculated snow-sourced NOx fluxes are similar in Greenland (0.5-11 × 108 molec cm-2 s-1) and Antarctica (0.01-6.4 × 108 molec cm-2 s-1) due to the opposing effects of higher concentrations of both photolabile NO3- and LAIs in Greenland compared to Antarctica. Despite the similarity in snow-sourced NOx fluxes, these fluxes lead to smaller factor increases in mean austral summer boundary layer mixing ratios of total nitrate (HNO3+ NO3-), NOx, OH

  20. Atmospheric transport of persistent semi-volatile organic chemicals to the Arctic and cold condensation at the mid-troposphere – Part 1: 2-D modeling in mean atmosphere

    Directory of Open Access Journals (Sweden)

    J. Ma

    2010-01-01

    Full Text Available In the first part of this study for revisiting the cold condensation effect on global distribution of semi-volatile organic chemicals (SVOCs, the atmospheric transport of SVOCs to the Arctic at the mid-troposphere in a mean meridional atmospheric circulation over Northern Hemisphere was simulated by a two-dimensional atmospheric transport model. Results show that under the mean meridional atmosphere the long-range atmospheric transport of SVOCs from warm latitudes to the Arctic occurs primarily at the mid-troposphere. Accordingly, the cold condensation of the chemicals is likely also to take place at the mid-troposphere over a source region of the chemicals in warm low latitudes. We demonstrate that the temperature dependent vapour pressure and atmospheric degradation rate of SVOCs exhibit similarities between lower atmosphere over the Arctic and the mid-troposphere over a tropical region. Frequent occurrence of atmospheric ascending motion and convection over warm latitudes carry the chemicals to a higher altitude where some of these chemicals may condense/partition to particle or aqueous phase through the interaction with atmospheric aerosols, cloud water droplets and ice particles, and become more persistence in the lower temperatures. Stronger winds at the mid-troposphere then convey the condensed chemicals to the Arctic where they are brought down to the surface by large-scale descending motion and wet deposition. Using calculated water droplet-air partitioning coefficient of several persistent organic semi-volatile chemicals under a mean air temperature profile from the equator to the North Pole we propose that clouds are likely important sorbing media for SVOCs and pathway of the cold condensation effect and poleward atmospheric transport. The role of deposition and atmospheric descending motion in the cold condensation effect over the Arctic was also discussed.

  1. Molecular modeling of auxin transport inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Gardner, G.; Black-Schaefer, C.; Bures, M.G. (Abbott Labs, North Chicago, IL (USA))

    1990-05-01

    Molecular modeling techniques have been used to study the chemical and steric properties of auxin transport inhibitors. These bind to a specific site on the plant plasma membrane characterized by its affinity for N-1-naphthylphthalamic acid (NPA). A three-dimensional model was derived from critical features of ligands for the NPA receptor, and a suggested binding conformation is proposed. This model, along with three-dimensional structural searching techniques, was then used to search the Abbott corporate database of chemical structures. Of the 467 compounds that satisfied the search criteria, 77 representative molecules were evaluated for their ability to compete for ({sup 3}H)NPA binding to corn microsomal membranes. Nineteen showed activity that ranged from 16 to 85% of the maximum NPA binding. Four of the most active of these, from chemical classes not included in the original compound set, also inhibited polar auxin transport through corn coleoptile sections.

  2. Persistence and transport potential of chemicals in a multimedia environment

    Energy Technology Data Exchange (ETDEWEB)

    van de Meent, D.; McKone, T.E.; Parkerton, T.; Matthies, M.; Scheringer, M.; Wania, F.; Purdy, R.; Bennett, D.H.

    2000-02-01

    Persistence in the environment and potential for long-range transport are related since time in the environment is required for transport. A persistent chemical will travel longer distances than a reactive chemical that shares similar chemical properties. Scheringer (1997) has demonstrated the correlation between persistence and transport distance for different organic chemicals. However, this correlation is not sufficiently robust to predict one property from the other. Specific chemicals that are persistent mayor may not exhibit long-range transport potential. Persistence and long-range transport also present different societal concerns. Persistence concerns relate to the undesired possibility that chemicals produced and used now may somehow negatively affect future generations. Long-range transport concerns relate to the undesired presence of chemicals in areas where these compounds have not been used. Environmental policy decisions can be based on either or both considerations depending on the aim of the regulatory program. In this chapter, definitions and methods for quantifying persistence and transport potential of organic chemicals are proposed which will assist in the development of sound regulatory frameworks.

  3. A Chemical Genetic Approach To The Study Of Cellular Transport

    NARCIS (Netherlands)

    Nieland, T.J.F.

    2005-01-01

    The focus of this thesis is the use of chemical genetics to study two different aspects of membrane biology, (a) the mechanisms underlying cellular lipid transport and (b) the intersection between endocytic and exocytic traffic. The broad goals of chemical genetics are to find novel chemical tool

  4. Sources, seasonality, and trends of southeast US aerosol: an integrated analysis of surface, aircraft, and satellite observations with the GEOS-Chem chemical transport model

    Science.gov (United States)

    Kim, P. S.; Jacob, D. J.; Fisher, J. A.; Travis, K.; Yu, K.; Zhu, L.; Yantosca, R. M.; Sulprizio, M. P.; Jimenez, J. L.; Campuzano-Jost, P.; Froyd, K. D.; Liao, J.; Hair, J. W.; Fenn, M. A.; Butler, C. F.; Wagner, N. L.; Gordon, T. D.; Welti, A.; Wennberg, P. O.; Crounse, J. D.; St. Clair, J. M.; Teng, A. P.; Millet, D. B.; Schwarz, J. P.; Markovic, M. Z.; Perring, A. E.

    2015-09-01

    We use an ensemble of surface (EPA CSN, IMPROVE, SEARCH, AERONET), aircraft (SEAC4RS), and satellite (MODIS, MISR) observations over the southeast US during the summer-fall of 2013 to better understand aerosol sources in the region and the relationship between surface particulate matter (PM) and aerosol optical depth (AOD). The GEOS-Chem global chemical transport model (CTM) with 25 × 25 km2 resolution over North America is used as a common platform to interpret measurements of different aerosol variables made at different times and locations. Sulfate and organic aerosol (OA) are the main contributors to surface PM2.5 (mass concentration of PM finer than 2.5 μm aerodynamic diameter) and AOD over the southeast US. OA is simulated successfully with a simple parameterization, assuming irreversible uptake of low-volatility products of hydrocarbon oxidation. Biogenic isoprene and monoterpenes account for 60 % of OA, anthropogenic sources for 30 %, and open fires for 10 %. 60 % of total aerosol mass is in the mixed layer below 1.5 km, 25 % in the cloud convective layer at 1.5-3 km, and 15 % in the free troposphere above 3 km. This vertical profile is well captured by GEOS-Chem, arguing against a high-altitude source of OA. The extent of sulfate neutralization (f = [NH4+]/(2[SO42-] + [NO3-]) is only 0.5-0.7 mol mol-1 in the observations, despite an excess of ammonia present, which could reflect suppression of ammonia uptake by OA. This would explain the long-term decline of ammonium aerosol in the southeast US, paralleling that of sulfate. The vertical profile of aerosol extinction over the southeast US follows closely that of aerosol mass. GEOS-Chem reproduces observed total column aerosol mass over the southeast US within 6 %, column aerosol extinction within 16 %, and space-based AOD within 8-28 % (consistently biased low). The large AOD decline observed from summer to winter is driven by sharp declines in both sulfate and OA from August to October. These declines

  5. Sources, seasonality, and trends of Southeast US aerosol: an integrated analysis of surface, aircraft, and satellite observations with the GEOS-Chem chemical transport model

    Directory of Open Access Journals (Sweden)

    P. S. Kim

    2015-07-01

    Full Text Available We use an ensemble of surface (EPA CSN, IMPROVE, SEARCH, AERONET, aircraft (SEAC4RS, and satellite (MODIS, MISR observations over the Southeast US during the summer-fall of 2013 to better understand aerosol sources in the region and the relationship between surface particulate matter (PM and aerosol optical depth (AOD. The GEOS-Chem global chemical transport model (CTM with 25 km × 25 km resolution over North America is used as a common platform to interpret measurements of different aerosol variables made at different times and locations. Sulfate and organic aerosol (OA are the main contributors to surface PM2.5 (mass concentration of PM finer than 2.5 μm aerodynamic diameter and AOD over the Southeast US. GEOS-Chem simulation of sulfate requires a missing oxidant, taken here to be stabilized Criegee intermediates, but which could alternatively reflect an unaccounted for heterogeneous process. Biogenic isoprene and monoterpenes account for 60 % of OA, anthropogenic sources for 30 %, and open fires for 10 %. 60 % of total aerosol mass is in the mixed layer below 1.5 km, 20 % in the cloud convective layer at 1.5–3 km, and 20 % in the free troposphere above 3 km. This vertical profile is well captured by GEOS-Chem, arguing against a high-altitude source of OA. The extent of sulfate neutralization (f = [NH4+]/(2[SO42−] + [NO3−] is only 0.5–0.7 mol mol−1 in the observations, despite an excess of ammonia present, which could reflect suppression of ammonia uptake by organic aerosol. This would explain the long-term decline of ammonium aerosol in the Southeast US, paralleling that of sulfate. The vertical profile of aerosol extinction over the Southeast US follows closely that of aerosol mass. GEOS-Chem reproduces observed total column aerosol mass over the Southeast US within 6 %, column aerosol extinction within 16 %, and space-based AOD within 21 %. The large AOD decline observed from summer to winter is driven by sharp declines in both

  6. Modelling Ballast Water Transport

    Digital Repository Service at National Institute of Oceanography (India)

    Jayakumar, S.; Babu, M.T.; Vethamony, P.

    Ballast water discharges in the coastal environs have caused a great concern over the recent periods as they account for transporting marine organisms from one part of the world to the other. The movement of discharged ballast water as well...

  7. Terrestrial effects of oil shale development and development of chemical reactions, stability and transport model of oil shale process wastes in soil

    International Nuclear Information System (INIS)

    The search for domestic energy supplies will lead to increased exploitation of domestic fossil fuels. Vast domestic resources of oil shale may provide a long-term alternative to petroleum-derived fuel products. Practical processing experience with shale oil is limited in comparison to other fossil fuel production since serious industry consideration of shale oil production has not been concerted. Methods proposed for winning shale oil from its deposits range from conventional mining and aboveground retorting technologies to in situ combustion methodology. Although the technical and economic aspects of this wide range of options have been generally studied, the environmental impacts must be assessed, as questions of siting, control technology, licensing, and regulation can strongly affect the best production strategy. Preliminary results are reported from studies on the chemical characterization of effluent residuals from oil shale process wastes, their transport through soils, and toxic effects on plants

  8. Variational multiscale models for charge transport

    OpenAIRE

    Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin

    2012-01-01

    This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic ...

  9. Global aerosol modeling with the online NMMB/BSC Chemical Transport Model: sensitivity to fire injection height prescription and secondary organic aerosol schemes

    Science.gov (United States)

    Spada, Michele; Jorba, Oriol; Pérez García-Pando, Carlos; Tsigaridis, Kostas; Soares, Joana; Obiso, Vincenzo; Janjic, Zavisa; Baldasano, Jose M.

    2015-04-01

    We develop and evaluate a fully online-coupled model simulating the life-cycle of the most relevant global aerosols (i.e. mineral dust, sea-salt, black carbon, primary and secondary organic aerosols, and sulfate) and their feedbacks upon atmospheric chemistry and radiative balance. Following the capabilities of its meteorological core, the model has been designed to simulate both global and regional scales with unvaried parameterizations: this allows detailed investigation on the aerosol processes bridging the gap between global and regional models. Since the strong uncertainties affecting aerosol models are often unresponsive to model complexity, we choose to introduce complexity only when it clearly improves results and leads to a better understanding of the simulated aerosol processes. We test two important sources of uncertainty - the fires injection height and secondary organic aerosol (SOA) production - by comparing a baseline simulation with experiments using more advanced approaches. First, injection heights prescribed by Dentener et al. (2006, ACP) are compared with climatological injection heights derived from satellite measurements and produced through the Integrated Monitoring and Modeling System For Wildland Fires (IS4FIRES). Also global patterns of SOA produced by the yield conversion of terpenes as prescribed by Dentener et al. (2006, ACP) are compared with those simulated by the two-product approach of Tsigaridis et al. (2003, ACP). We evaluate our simulations using a variety of observations and measurement techniques. Additionally, we discuss our results in comparison to other global models within AEROCOM and ACCMIP.

  10. Transport properties of chemically synthesized polypyrrole thin films

    OpenAIRE

    Bufon, C. C. Bof; Heinzel, T.

    2007-01-01

    The electronic transport in polypyrrole thin films synthesized chemically from the vapor phase is studied as a function of temperature as well as of electric and magnetic fields. We find distinct differences in comparison to the behavior of both polypyrrole films prepared by electrochemical growth as well as of the bulk films obtained from conventional chemical synthesis. For small electric fields F, a transition from Efros-Shklovskii variable range hopping to Arrhenius activated transport is...

  11. 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.

  12. Large scale modeling of the transport, chemical transformation and mass budget of the sulfur emitted during the April 2007 eruption of Piton de la Fournaise

    OpenAIRE

    P. Tulet; N. Villeneuve

    2011-01-01

    In April 2007, the Piton de la Fournaise volcano (Réunion island) entered into its biggest eruption recorded in the last century. Due to the absence of a sensors network in the vicinity of the volcano, an estimation of degassing during the paroxysmal phase of the event has not been performed. Nevertheless, the SO2 plume and aerosols have been observed by the OMI and CALIOP space sensors, respectively. The mesoscale chemical model MesoNH-C simulates the observed bulk mas...

  13. Conceptual and Numerical Models for UZ Flow and Transport

    International Nuclear Information System (INIS)

    The purpose of this Analysis/Model Report (AMR) is to document the conceptual and numerical models used for modeling of unsaturated zone (UZ) fluid (water and air) flow and solute transport processes. This is in accordance with ''AMR Development Plan for U0030 Conceptual and Numerical Models for Unsaturated Zone (UZ) Flow and Transport Processes, Rev 00''. The conceptual and numerical modeling approaches described in this AMR are used for models of UZ flow and transport in fractured, unsaturated rock under ambient and thermal conditions, which are documented in separate AMRs. This AMR supports the UZ Flow and Transport Process Model Report (PMR), the Near Field Environment PMR, and the following models: Calibrated Properties Model; UZ Flow Models and Submodels; Mountain-Scale Coupled Processes Model; Thermal-Hydrologic-Chemical (THC) Seepage Model; Drift Scale Test (DST) THC Model; Seepage Model for Performance Assessment (PA); and UZ Radionuclide Transport Models

  14. Atmospheric transport of persistent semi-volatile organic chemicals to the Arctic and cold condensation in the mid-troposphere – Part 1: 2-D modeling in mean atmosphere

    Directory of Open Access Journals (Sweden)

    J. Ma

    2010-08-01

    Full Text Available In the first part of this study for revisiting the cold condensation effect on global distribution of semi-volatile organic chemicals (SVOCs, the atmospheric transport of SVOCs to the Arctic in the mid-troposphere in a mean meridional atmospheric circulation over the Northern Hemisphere was simulated by a two-dimensional (2-D atmospheric transport model. Results show that under the mean meridional atmospheric circulation the long-range atmospheric transport of SVOCs from warm latitudes to the Arctic occurs primarily in the mid-troposphere. Although major sources are in low and mid-latitude soils, the modeled air concentration of SVOCs in the mid-troposphere is of the same order as or higher than that near the surface, demonstrating that the mid-troposphere is an important pathway and reservoir of SVOCs. The cold condensation of the chemicals is also likely to take place in the mid-troposphere over a source region of SVOCs in warm low latitudes through interacting with clouds. We demonstrate that the temperature dependent vapour pressure and atmospheric degradation rate of SVOCs exhibit similarities between lower atmosphere over the Arctic and the mid-troposphere over a tropical region. Frequent occurrence of atmospheric ascending motion and convection over warm latitudes carry the chemicals to a higher altitude where some of these chemicals may partition onto solid or aqueous phase through interaction with atmospheric aerosols, cloud water droplets and ice particles, and become more persistent at lower temperatures. Stronger winds in the mid-troposphere then convey solid and aqueous phase chemicals to the Arctic where they sink by large-scale descending motion and wet deposition. Using calculated water droplet-air partitioning coefficient of several persistent organic semi-volatile chemicals under a mean air temperature profile from the equator to the North Pole we propose that clouds are likely important sorbing media for SVOCs and pathway of

  15. Analysis of the validity of analytical models used for assessment of forty-five waste site areas: Subsurface flow and chemical transport

    Energy Technology Data Exchange (ETDEWEB)

    Looney, B.B.; Fjeld, R.A.; Merrell, G.B.; Duffield, G.M.; Andrews, C.B.

    1987-01-01

    Closure actions at 45 waste sites were analyzed using an analytical model. A quality assurance program, which consisted of (1) comparison to analytical solutions with different boundary conditions, (2) comparison of model results to measured concentrations, (3) comparison with layered numerical solutions, and (4) evaluation and sensitivity analysis of input data, suggests that this type of analysis is a reasonable screening tool. Boundary conditions and controlling processes, such as chemical speciation, must be properly identified when defining input parameters; also, transient models that account for unsaturated zone processes predict higher peak concentrations than steady-state models such as the EPA VHS model. Assessment of complex systems that have multiple flow paths, or studies of remedial actions (such as ground water withdrawal and treatment) may require numerical modeling to meet the required objectives. However, the quality assurance analysis for the subject waste sites indicates that analytical approximations are sufficiently accurate to make relative environmental assessments (e.g., prioritizing sites or assessing various closure actions).

  16. Finite difference methods for coupled flow interaction transport models

    Directory of Open Access Journals (Sweden)

    Shelly McGee

    2009-04-01

    Full Text Available Understanding chemical transport in blood flow involves coupling the chemical transport process with flow equations describing the blood and plasma in the membrane wall. In this work, we consider a coupled two-dimensional model with transient Navier-Stokes equation to model the blood flow in the vessel and Darcy's flow to model the plasma flow through the vessel wall. The advection-diffusion equation is coupled with the velocities from the flows in the vessel and wall, respectively to model the transport of the chemical. The coupled chemical transport equations are discretized by the finite difference method and the resulting system is solved using the additive Schwarz method. Development of the model and related analytical and numerical results are presented in this work.

  17. Regional transport model of atmospheric sulfates

    International Nuclear Information System (INIS)

    As part of the Sulfate Regional Experiment (SURE) Design Project, a regional transport model of atmospheric sulfates has been developed. This quasi-Lagrangian three-dimensional grid numerical model uses a detailed SO2 emission inventory of major anthropogenic sources in the Eastern U.S. region, and observed meteorological data during an episode as inputs. The model accounts for advective transport and turbulent diffusion of the pollutants. The chemical transformation of SO2 and SO4/sup =/ and the deposition of the species at the earth's surface are assumed to be linear processes at specified constant rates. The numerical model can predict the daily average concentrations of SO2 and SO4/sup =/ at all receptor locations in the grid region during the episode. Because of the spatial resolution of the grid, this model is particularly suited to investigate the effect of tall stacks in reducing the ambient concentration levels of sulfur pollutants. This paper presents the formulations and assumptions of the regional sulfate transport model. The model inputs and results are discussed. Isopleths of predicted SO2 and SO4/sup =/ concentrations are compared with the observed ground level values. The bulk of the information in this paper is directed to air pollution meteorologists and environmental engineers interested in the atmospheric transport modeling studies of sulfur oxide pollutants

  18. HCT, Time Dependent 1-D Gas Hydrodynamics, Chemical Kinetics, Chemical Transport

    International Nuclear Information System (INIS)

    1 - Description of program or function: HCT is a general program for calculating time-dependent problems involving one-dimensional gas hydrodynamics, transport, and detailed chemical kinetics. It is capable of modeling in detail one-dimensional time-dependent combustion phenomena of gases. The physical processes modeled are chemical reactions, thermal conduction, species diffusion, and hydrodynamics. Problem initialization is by input deck; output available includes a complete set of general line printer edits. The basic difference equations allow one to efficiently calculate stiff kinetics systems and systems evolving slowly compared to sound transit times. Hydrodynamics calculation may be done in either a Lagrange or Eulerian framework. An option gives a variable spatial mesh with high resolution in areas of high-temperature gradients. 2 - Method of solution: For maximum robustness, the implicitly differenced hydrodynamics, transport, and kinetics equations are solved simultaneously using a generalized Newton iteration scheme. This method requires the inversion of a block tridiagonal matrix with block size proportional to the number of species. Optimized assembly language matrix-manipulation routines which take advantage of the CDC7600 pipeline architecture are included

  19. 1D Thermal-Hydraulic-Chemical (THC) Reactive transport modeling for deep geothermal systems: A case study of Groß Schönebeck reservoir, Germany

    Science.gov (United States)

    Driba, D. L.; De Lucia, M.; Peiffer, S.

    2014-12-01

    Fluid-rock interactions in geothermal reservoirs are driven by the state of disequilibrium that persists among solid and solutes due to changing temperature and pressure. During operation of enhanced geothermal systems, injection of cooled water back into the reservoir disturbs the initial thermodynamic equilibrium between the reservoir and its geothermal fluid, which may induce modifications in permeability through changes in porosity and pore space geometry, consequently bringing about several impairments to the overall system.Modeling of fluid-rock interactions induced by injection of cold brine into Groß Schönebeck geothermal reservoir system situated in the Rotliegend sandstone at 4200m depth have been done by coupling geochemical modeling Code Phreeqc with OpenGeoSys. Through batch modeling the re-evaluation of the measured hydrochemical composition of the brine has been done using Quintessa databases, the results from the calculation indicate that a mineral phases comprising of K-feldspar, hematite, Barite, Calcite and Dolomite was found to match the hypothesis of equilibrium with the formation fluid, Reducing conditions are presumed in the model (pe = -3.5) in order to match the amount of observed dissolved Fe and thus considered as initial state for the reactive transport modeling. based on a measured composition of formation fluids and the predominant mineralogical assemblage of the host rock, a preliminary 1D Reactive transport modeling (RTM) was run with total time set to 30 years; results obtained for the initial simulation revealed that during this period, no significant change is evident for K-feldspar. Furthermore, the precipitation of calcite along the flow path in the brine results in a drop of pH from 6.2 to a value of 5.2 noticed over the simulated period. The circulation of cooled fluid in the reservoir is predicted to affect the temperature of the reservoir within the first 100 -150m from the injection well. Examination of porosity change in

  20. Magnon spin transport driven by the magnon chemical potential in a magnetic insulator

    Science.gov (United States)

    Cornelissen, L. J.; Peters, K. J. H.; Bauer, G. E. W.; Duine, R. A.; van Wees, B. J.

    2016-07-01

    We develop a linear-response transport theory of diffusive spin and heat transport by magnons in magnetic insulators with metallic contacts. The magnons are described by a position-dependent temperature and chemical potential that are governed by diffusion equations with characteristic relaxation lengths. Proceeding from a linearized Boltzmann equation, we derive expressions for length scales and transport coefficients. For yttrium iron garnet (YIG) at room temperature we find that long-range transport is dominated by the magnon chemical potential. We compare the model's results with recent experiments on YIG with Pt contacts [L. J. Cornelissen et al., Nat. Phys. 11, 1022 (2015), 10.1038/nphys3465] and extract a magnon spin conductivity of σm=5 ×105 S/m. Our results for the spin Seebeck coefficient in YIG agree with published experiments. We conclude that the magnon chemical potential is an essential ingredient for energy and spin transport in magnetic insulators.

  1. Modeling comprehensive chemical composition of weathered oil following a marine spill to predict ozone and potential secondary aerosol formation and constrain transport pathways

    Science.gov (United States)

    Drozd, Greg T.; Worton, David R.; Aeppli, Christoph; Reddy, Christopher M.; Zhang, Haofei; Variano, Evan; Goldstein, Allen H.

    2015-11-01

    Releases of hydrocarbons from oil spills have large environmental impacts in both the ocean and atmosphere. Oil evaporation is not simply a mechanism of mass loss from the ocean, as it also causes production of atmospheric pollutants. Monitoring atmospheric emissions from oil spills must include a broad range of volatile organic compounds (VOC), including intermediate-volatile and semivolatile compounds (IVOC, SVOC), which cause secondary organic aerosol (SOA) and ozone production. The Deepwater Horizon (DWH) disaster in the northern Gulf of Mexico during Spring/Summer of 2010 presented a unique opportunity to observe SOA production due to an oil spill. To better understand these observations, we conducted measurements and modeled oil evaporation utilizing unprecedented comprehensive composition measurements, achieved by gas chromatography with vacuum ultraviolet time of flight mass spectrometry (GC-VUV-HR-ToFMS). All hydrocarbons with 10-30 carbons were classified by degree of branching, number of cyclic rings, aromaticity, and molecular weight; these hydrocarbons comprise ˜70% of total oil mass. Such detailed and comprehensive characterization of DWH oil allowed bottom-up estimates of oil evaporation kinetics. We developed an evaporative model, using solely our composition measurements and thermodynamic data, that is in excellent agreement with published mass evaporation rates and our wind-tunnel measurements. Using this model, we determine surface slick samples are composed of oil with a distribution of evaporative ages and identify and characterize probable subsurface transport of oil.

  2. Next Generation Transport Phenomenology Model

    Science.gov (United States)

    Strickland, Douglas J.; Knight, Harold; Evans, J. Scott

    2004-01-01

    This report describes the progress made in Quarter 3 of Contract Year 3 on the development of Aeronomy Phenomenology Modeling Tool (APMT), an open-source, component-based, client-server architecture for distributed modeling, analysis, and simulation activities focused on electron and photon transport for general atmospheres. In the past quarter, column emission rate computations were implemented in Java, preexisting Fortran programs for computing synthetic spectra were embedded into APMT through Java wrappers, and work began on a web-based user interface for setting input parameters and running the photoelectron and auroral electron transport models.

  3. Radionuclide Transport Models Under Ambient Conditions

    International Nuclear Information System (INIS)

    The purpose of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada. This is in accordance with the ''AMR Development Plan U0060, Radionuclide Transport Models Under Ambient Conditions'' (CRWMS M and O 1999a). This AMR supports the UZ Flow and Transport Process Model Report (PMR). This AMR documents the UZ Radionuclide Transport Model (RTM). This model considers: the transport of radionuclides through fractured tuffs; the effects of changes in the intensity and configuration of fracturing from hydrogeologic unit to unit; colloid transport; physical and retardation processes and the effects of perched water. In this AMR they document the capabilities of the UZ RTM, which can describe flow (saturated and/or unsaturated) and transport, and accounts for (a) advection, (b) molecular diffusion, (c) hydrodynamic dispersion (with full 3-D tensorial representation), (d) kinetic or equilibrium physical and/or chemical sorption (linear, Langmuir, Freundlich or combined), (e) first-order linear chemical reaction, (f) radioactive decay and tracking of daughters, (g) colloid filtration (equilibrium, kinetic or combined), and (h) colloid-assisted solute transport. Simulations of transport of radioactive solutes and colloids (incorporating the processes described above) from the repository horizon to the water table are performed to support model development and support studies for Performance Assessment (PA). The input files for these simulations include transport parameters obtained from other AMRs (i.e., CRWMS M and O 1999d, e, f, g, h; 2000a, b, c, d). When not available, the parameter values used are obtained from the literature. The results of the simulations are used to evaluate the transport of radioactive solutes and colloids, and

  4. Radionuclide Transport Models Under Ambient Conditions

    Energy Technology Data Exchange (ETDEWEB)

    G. Moridis; Q. Hu

    2000-03-12

    The purpose of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada. This is in accordance with the ''AMR Development Plan U0060, Radionuclide Transport Models Under Ambient Conditions'' (CRWMS M and O 1999a). This AMR supports the UZ Flow and Transport Process Model Report (PMR). This AMR documents the UZ Radionuclide Transport Model (RTM). This model considers: the transport of radionuclides through fractured tuffs; the effects of changes in the intensity and configuration of fracturing from hydrogeologic unit to unit; colloid transport; physical and retardation processes and the effects of perched water. In this AMR they document the capabilities of the UZ RTM, which can describe flow (saturated and/or unsaturated) and transport, and accounts for (a) advection, (b) molecular diffusion, (c) hydrodynamic dispersion (with full 3-D tensorial representation), (d) kinetic or equilibrium physical and/or chemical sorption (linear, Langmuir, Freundlich or combined), (e) first-order linear chemical reaction, (f) radioactive decay and tracking of daughters, (g) colloid filtration (equilibrium, kinetic or combined), and (h) colloid-assisted solute transport. Simulations of transport of radioactive solutes and colloids (incorporating the processes described above) from the repository horizon to the water table are performed to support model development and support studies for Performance Assessment (PA). The input files for these simulations include transport parameters obtained from other AMRs (i.e., CRWMS M and O 1999d, e, f, g, h; 2000a, b, c, d). When not available, the parameter values used are obtained from the literature. The results of the simulations are used to evaluate the transport of radioactive

  5. Chemical weather forecasting: a new concept of integrated modelling

    OpenAIRE

    Baklanov, A.

    2010-01-01

    During the last decade a new field of atmospheric modelling – the chemical weather forecasting (CWF) – is quickly developing and growing. However, in the most of the current studies and publications, this field is considered in a simplified concept of the off-line running chemical transport models with operational numerical weather prediction (NWP) data as a driver. A new concept and methodology considering the chemical weather as two-way interacting meteorologic...

  6. Evaluating Conceptual Site Models with Multicomponent Reactive Transport Modeling

    Science.gov (United States)

    Dai, Z.; Heffner, D.; Price, V.; Temples, T. J.; Nicholson, T. J.

    2005-05-01

    Modeling ground-water flow and multicomponent reactive chemical transport is a useful approach for testing conceptual site models and assessing the design of monitoring networks. A graded approach with three conceptual site models is presented here with a field case of tetrachloroethene (PCE) transport and biodegradation near Charleston, SC. The first model assumed a one-layer homogeneous aquifer structure with semi-infinite boundary conditions, in which an analytical solution of the reactive solute transport can be obtained with BIOCHLOR (Aziz et al., 1999). Due to the over-simplification of the aquifer structure, this simulation cannot reproduce the monitoring data. In the second approach we used GMS to develop the conceptual site model, a layer-cake multi-aquifer system, and applied a numerical module (MODFLOW and RT3D within GMS) to solve the flow and reactive transport problem. The results were better than the first approach but still did not fit the plume well because the geological structures were still inadequately defined. In the third approach we developed a complex conceptual site model by interpreting log and seismic survey data with Petra and PetraSeis. We detected a major channel and a younger channel, through the PCE source area. These channels control the local ground-water flow direction and provide a preferential chemical transport pathway. Results using the third conceptual site model agree well with the monitoring concentration data. This study confirms that the bias and uncertainty from inadequate conceptual models are much larger than those introduced from an inadequate choice of model parameter values (Neuman and Wierenga, 2003; Meyer et al., 2004). Numerical modeling in this case provides key insight into the hydrogeology and geochemistry of the field site for predicting contaminant transport in the future. Finally, critical monitoring points and performance indicator parameters are selected for future monitoring to confirm system

  7. Modelling of activity transport in PHWR

    International Nuclear Information System (INIS)

    The modelling of mass and activity transport in PHWR is of importance in predicting the build up of radiation field in and around the Primary Heat Transport system which will consequently help in planning the Dilute Chemical Decontamination and man rem budgeting. Modeling also helps in understanding the different parameters controlling the transport behaviour. Some of the important parameters include coolant chemistry like pH, physical parameters like temperature, the nature of the corrosion film and hence the effect of passivation techniques. VVER code for activity transport uses six nodes for the primary system and is essentially devised for stainless steel system. In the present work though based on this model, major modifications have been incorporated to suit the PHWR conditions. In the code, the PHT system of PHWR is suitably divided into 14 nodes, 5 in-core and 9 out of core nodes based on material and heat transfer properties. This paper describes the mechanisms involved in the various processes like generation of corrosion products, their release as well as their transport into the primary coolant, the activation of inactive corrosion product nuclides and the build up of radiation field due to 60Co around the PHT system. (author)

  8. Modelling of reactive gas transport

    OpenAIRE

    Sundelöf, Erik

    2003-01-01

    A rather general microscopic model for reactive gastransport in porous media is developed and applied to twodifferent processes in powder metal technology: carburization,and reduction of surface oxides. The carburization model is developed from the kinetic modelproposed by Grabke and applied to a 2-D porous geometryobtained from images. The effect of pore geometry on convectiveand diffusive transport is discussed by model problems andaveraging. The exercise demonstrates the capacity of theFEM...

  9. A Windowed Transportation Planning Model

    OpenAIRE

    David Levinson; Yuanlin Huang

    1997-01-01

    This research develops and applies a transportation planning model that integrates regional and local area forecasting approaches. While regional models have the scope to model the interaction of demand and congestion, they lack the spatial detail of a local approach. Local approaches typically do not consider the feedback between new project traffic and existing levels of traffic. Using a window, which retains the regional trip distribution information and the consistency between travel dema...

  10. Evaluation of conceptual, mathematical and physical-and-chemical models for describing subsurface radionuclide transport at the Lake Karachai Waste Disposal Site

    International Nuclear Information System (INIS)

    The goal of this work was to develop the methodology and to improve understanding of subsurface radionuclide transport for application to the Lake Karachai Site and to identify the influence of the processes and interactions involved into transport and fate of the radionuclides. The report is focused on two sets of problems, which have to do both with, hydrodynamic and hydrogeochemical aspects of the contaminant transport

  11. Evaluation of conceptual, mathematical and physical-and-chemical models for describing subsurface radionuclide transport at the Lake Karachai Waste Disposal Site

    Energy Technology Data Exchange (ETDEWEB)

    Rumynin, V.G.; Mironenko, V.A.; Sindalovsky, L.N.; Boronina, A.V.; Konosavsky, P.K.; Pozdniakov, S.P.

    1998-06-01

    The goal of this work was to develop the methodology and to improve understanding of subsurface radionuclide transport for application to the Lake Karachai Site and to identify the influence of the processes and interactions involved into transport and fate of the radionuclides. The report is focused on two sets of problems, which have to do both with, hydrodynamic and hydrogeochemical aspects of the contaminant transport.

  12. Chemical transport beneath a uranium mill tailings pile, Riverton, Wyoming

    International Nuclear Information System (INIS)

    A detailed geochemical study at the Riverton site was undertaken in order to define the nature of chemical transport between an inactive tailings pile and the relationship between the underlying shallow groundwater system. Isotopic measurements of oxygen, deuterium, and tritium showed that although both the shallow alluvial aquifer and a deeper aquifer in the Wind River Formation were derived from a similar source, the nearby river, recharge from the tailings pile is occurring only in the shallow alluvium. 34S/32S ratios are used as a conservative tracer in defining zones of tailings water contamination. Offsite, drilling has revealed the existence of a chemical plume in which calcium and sulfate concentrations are an order of magnitude or more above background. The plume is also characterized by high dissolved molybdenum concentrations. Pore waters in the tailings exhibit extremely high concentrations of Al, Fe and SO4 and low pH. The dissolution of calcite occurs in the alluvium beneath the pile which is characterized by high partial pressures of CO/sub 2(g)/ in the tailings while serving to neutralize pH. The groundwater, however remains saturated with CaCO3, suggesting that a buffering capacity is active. Beneath and downgradient from the tailings, the groundwater becomes saturated with gypsum. The chemical speciation code, PHREEQE, was used to model mixing reactions, assuming a hydrologically static system. Reaction path simulations were fit to observed trends of pH that were depressed in the contaminated groundwater. The simulations estimate one percent mixing of tailings-pore water with groundwater from the shallow alluvial aquifer

  13. Ballistic transport in graphene grown by chemical vapor deposition

    International Nuclear Information System (INIS)

    In this letter, we report the observation of ballistic transport on micron length scales in graphene synthesised by chemical vapour deposition (CVD). Transport measurements were done on Hall bar geometries in a liquid He cryostat. Using non-local measurements, we show that electrons can be ballistically directed by a magnetic field (transverse magnetic focussing) over length scales of ∼1 μm. Comparison with atomic force microscope measurements suggests a correlation between the absence of wrinkles and the presence of ballistic transport in CVD graphene

  14. Large scale modeling of the transport, chemical transformation and mass budget of the sulfur emitted during the April 2007 eruption of Piton de la Fournaise

    Directory of Open Access Journals (Sweden)

    P. Tulet

    2011-05-01

    Full Text Available In April 2007, the Piton de la Fournaise volcano (Réunion island entered into its biggest eruption recorded in the last century. Due to the absence of a sensors network in the vicinity of the volcano, an estimation of degassing during the paroxysmal phase of the event has not been performed. Nevertheless, the SO2 plume and aerosols have been observed by the OMI and CALIOP space sensors, respectively. The mesoscale chemical model MesoNH-C simulates the observed bulk mass of SO2 and the general shape of the SO2 plume spreading over the Indian Ocean. Moreover, an analysis of the SO2 plume budget estimates a total SO2 release of 230 kt, among of which 60 kt have been transformed into H2SO4. 27 kt of SO2 and 21 kt of H2SO4 have been deposited at the surface by dry deposition. With this top down approach, the temporal evolution of the SO2 emission has been estimated during the most active period of the eruption. The peak of degassing was estimated at 1800 kg s−1 in the morning of 6~April. The temporal evolution of SO2 emission presented here can also be used for local studies.

  15. TRANSPORT OF CHEMICAL CONTAMINANTS IN KARST TERRANES: OUTLINE AND SUMMARY

    Science.gov (United States)

    Chemical spills that reach an aquifer in karst terranes do not behave like those in granular or highly fractured aquifers. pills reaching diffuse-flow aquifers display relatively slow transport, are radially dispersive, and can be tracked through the use of monitoring wells. pill...

  16. On the ability of chemical transport models to simulate the vertical structure of the N2O, NO2 and HNO3 species in the mid-latitude stratosphere

    Directory of Open Access Journals (Sweden)

    G. Berthet

    2006-01-01

    Full Text Available In this paper we study the impact of the modelling of N2O on the simulation of NO2 and HNO3 by comparing in situ vertical profiles measured at mid-latitudes with the results of the Reprobus 3-D CTM (Three-dimensional Chemical Transport Model computed with the kinetic parameters from the JPL recommendation in 2002. The analysis of the measured in situ profile of N2O shows particular features indicating different air mass origins. The measured N2O, NO2 and HNO3 profiles are not satisfyingly reproduced by the CTM when computed using the current 6-hourly ECMWF operational analysis. Improving the simulation of N2O transport allows us to calculate quantities of NO2 and HNO3 in reasonable agreement with observations. This is achieved using 3-hourly winds obtained from ECMWF forecasts. The best agreement is obtained by constraining a one-dimensional version of the model with the observed N2O. This study shows that the modelling of the NOy partitioning with better accuracy relies at least on a correct simulation of N2O and thus of total NOy.

  17. Simulation of the environmental fate and transport of chemical signatures from buried landmines

    Energy Technology Data Exchange (ETDEWEB)

    Phelan, J.M.; Webb, S.W.

    1998-03-01

    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 and estimate the subsurface total concentration. 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.

  18. Observation of Asian dust and air-pollution aerosols using a network of ground-based lidars (ADNet): Realtime data processing for validation/assimilation of chemical transport models

    International Nuclear Information System (INIS)

    Network observations of Asian dust and air-pollution aerosols are being conducted with automatic two-wavelength (1064nm, 532nm) polarization (532nm) lidars. Currently, the lidars are operated at 20 locations including cooperative stations. Aiming at real-time validation/assimilation of chemical transport models, an automatic data processing system was developed. A method using the lidar depolarization ratio is employed to estimate the extinction coefficient profiles of Asian dust and spherical aerosols. At the same time, the attenuated backscattering coefficients at 1064nm and 532nm, and the total depolarization ratio at 532nm are derived. A data assimilation system based on 4-dimensional variational (4DVAR) method was developed for the lidar-network Asian dust data. In the assimilation, the dust emission factor was used as the control parameter. The results show the data assimilation is effective not only for improving the model results but also for estimating the emission in the dust source region.

  19. Energy-transport models for spin transport in ferromagnetic semiconductors

    OpenAIRE

    Jüngel, Ansgar; Shpartko, Polina; Zamponi, Nicola

    2016-01-01

    Explicit energy-transport equations for the spinorial carrier transport in ferromagnetic semiconductors are calculated from a general spin energy-transport system that was derived by Ben Abdallah and El Hajj from a spinorial Boltzmann equation. The novelty of our approach are the simplifying assumptions leading to explicit models which extend both spin drift-diffusion and semiclassical energy-transport equations. The explicit models allow us to examine the interplay between the spin and charg...

  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. System Convergence in Transport Modelling

    DEFF Research Database (Denmark)

    Rich, Jeppe; Nielsen, Otto Anker; Cantarella, Guilio E.

    2010-01-01

    level-of-service attributes (e.g., travel time and cost) offered to travellers. An important source of complexity is the congestion, which causes increasing demand to affect travel time in a non-linear way. Transport models most often involve separate models for traffic assignment and demand modelling....... As a result, two different equilibrium mechanisms are involved, (i) the internal traffic assignment equilibrium, and (ii) the external equilibrium loop between the assignment model and the demand model. Traditionally, there has been much research focus on the internal assignment equilibrium, which...... involves iterating between a route-choice (demand) model and a time-flow (supply) model. It is generally recognised that a simple iteration scheme where the level-of-service level is fed directly to the route-choice and vice versa may exhibit an unstable pattern and lead to cyclic unstable solutions. It...

  2. Natural analogues and radionuclide transport model validation

    International Nuclear Information System (INIS)

    In this paper, some possible roles for natural analogues are discussed from the point of view of those involved with the development of mathematical models for radionuclide transport and with the use of these models in repository safety assessments. The characteristic features of a safety assessment are outlined in order to address the questions of where natural analogues can be used to improve our understanding of the processes involved and where they can assist in validating the models that are used. Natural analogues have the potential to provide useful information about some critical processes, especially long-term chemical processes and migration rates. There is likely to be considerable uncertainty and ambiguity associated with the interpretation of natural analogues, and thus it is their general features which should be emphasized, and models with appropriate levels of sophistication should be used. Experience gained in modelling the Koongarra uranium deposit in northern Australia is drawn upon. (author)

  3. Chemical modeling of waste sludges

    Energy Technology Data Exchange (ETDEWEB)

    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.

  4. Effects of irrigation efficiency on chemical transport processes

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Irrigation practices greatly affect sustainable agriculture development. In this study, we investigated the effects of irrigation efficiency on water flow and chemical transport in soils, which had significant impact on the environment. Field dye staining experiments were conducted at different soils with various irrigation amount. Image analysis was conducted to study the heterogeneous flow patterns and their relationships with the irrigation efficiency. Irrigation efficiency and its environmental effects were evaluated using various indictors, including application efficiency, deep percolation ratio, storage efficiency, and uniformity. Under the same irrigation condition, soil chemical distributions were more heterogeneous than soil water distributions. The distributions were mainly affected by soil texture, initial soil water content, and irrigation amount. Storage efficiency, irrigation uniformity, and deep percolation ratio increased with irrigation amount. Since the chemical distribution uniformity was lower than the water uniformity, the amount of chemical leaching increased sharply with decrease of irrigation uniformity, which resulted in high environmental risks of groundwater pollution.

  5. Modeling in transport phenomena a conceptual approach

    CERN Document Server

    Tosun, Ismail

    2007-01-01

    Modeling in Transport Phenomena, Second Edition presents and clearly explains with example problems the basic concepts and their applications to fluid flow, heat transfer, mass transfer, chemical reaction engineering and thermodynamics. A balanced approach is presented between analysis and synthesis, students will understand how to use the solution in engineering analysis. Systematic derivations of the equations and the physical significance of each term are given in detail, for students to easily understand and follow up the material. There is a strong incentive in science and engineering to

  6. 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…

  7. Chemical Models of Collapsing Envelopes

    CERN Document Server

    Bergin, E A

    1999-01-01

    We discuss recent models of chemical evolution in the developing and collapsing protostellar envelopes associated with low-mass star formation. In particular, the effects of depletion of gas-phase molecules onto grain surfaces is considered. We show that during the middle to late evolutionary stages, prior to the formation of a protostar, various species selectively deplete from the gas phase. The principal pattern of selective depletions is the depletion of sulfur-bearing molecules relative to nitrogen-bearing species: NH3 and N2H+. This pattern is shown to be insensitive to the details of the dynamics and marginally sensitive to whether the grain mantle is dominated by polar or non-polar molecules. Based on these results we suggest that molecular ions are good tracers of collapsing envelopes. The effects of coupling chemistry and dynamics on the resulting physical evolution are also examined. Particular attention is paid to comparisons between models and observations.

  8. Model for tritiated water transport in soil

    International Nuclear Information System (INIS)

    Chemical forms of tritium released from nuclear facilities are mostly water (HTO) and hydrogen (HT, TT). Elemental tritium is inert in vegetation and superior animals, but the microorganisms from soil oxidize HT to HTO. After an atmospheric HT emission, in short time an equivalent quantity of HTO is re-emitted from soil. In the vicinity of a tritium source the spatial and temporary distribution of HTO is dependent on the chemical form of tritium releases. During routine tritium releases (continuously and constant releases), the local distribution of tritium reaches equilibrium, and specific activities of tritium in environmental compartments are almost equal. The situation is very different after an accidental emission. Having in view, harmful effects of tritium when it is incorporated into the body several models were developed for environmental tritium transport and dose assessment. The tritium transport into the soil is an important part of the environmental tritium behavior, but, unfortunately, in spite of the importance of this problem the corresponding modeling is unsatisfactory. The aim of this paper was the improvement of the TRICAIAP model, and the application of the model to BIOMOVS scenario. The BIOMOVS scenario predicts HTO concentrations in soil during 30 days, after one hour atmospheric HTO emission. The most important conclusions of the paper are: the principal carrier of tritium into the soil is water; the transfer processes are the reactions of water in soil and the diffusion due to concentration gradient; atmosphere-soil transport is dependent of surface characteristics (granulation, humidity, roughness, etc.); the conversion rate of HT to HTO is not well known and is dependent on active microorganism concentration in soil and on soil humidity. More experimental data are needed to decrease the uncertainty of transfer parameter, for the definition of the influence of vegetation, etc. (authors)

  9. Two-dimensional numerical and eco-toxicological modeling of chemical spills

    Institute of Scientific and Technical Information of China (English)

    Suiliang HUANG; Yafei JIA; Sam S. Y. WANG

    2009-01-01

    The effects of chemical spills on aquatic nontarget organisms were evaluated in this study. Based on a review of three types of current eco-toxicological models of chemicals, i.e., ACQUATOX model of the US-EPA, Hudson River Model of PCBs, and critical body residual (CBR) model and dynamic energy budget (DEBtox)model, this paper presents an uncoupled numerical ecotoxicological model. The transport and transformation of spilled chemicals were simulated by a chemical transport model (including flow and sediment transport), and the mortalities of an organism caused by the chemicals were simulated by the extended threshold damage model,separately. Due to extreme scarcity of data, this model was applied to two hypothetical cases of chemical spills happening upstream of a lake. Theoretical analysis and simulated results indicated that this model is capable of reasonably predicting the acute effects of chemical spills on aquatic ecosystems or organism killings.

  10. Chemically generated convective transport of micron sized particles

    Science.gov (United States)

    Shklyaev, Oleg; Das, Sambeeta; Altemose, Alicia; Shum, Henry; Balazs, Anna; Sen, Ayusman

    2015-11-01

    A variety of chemical and biological applications require manipulation of micron sized objects like cells, viruses, and large molecules. Increasing the size of particles up to a micron reduces performance of techniques based on diffusive transport. Directional transport of cargo toward detecting elements reduces the delivery time and improves performance of sensing devices. We demonstrate how chemical reactions can be used to organize fluid flows carrying particles toward the assigned destinations. Convection is driven by density variations caused by a chemical reaction occurring at a catalyst or enzyme-covered target site. If the reaction causes a reduction in fluid density, as in the case of catalytic decomposition of hydrogen peroxide, then fluid and suspended cargo is drawn toward the target along the bottom surface. The intensity of the fluid flow and the time of cargo delivery are controlled by the amount of reagent in the system. After the reagent has been consumed, the fluid pump stops and particles are found aggregated on and around the enzyme-coated patch. The pumps are reusable, being reactivated upon injection of additional reagent. The developed technique can be implemented in lab-on-a-chip devices for transportation of micro-scale object immersed in solution.

  11. The Problem of Reserved-lane for Hazardous Chemicals Transportation and Heuristic Algorithm

    Directory of Open Access Journals (Sweden)

    Li Fuqing

    2015-01-01

    Full Text Available Hazardous chemicals transportation requires a high-level of security assurance. It is an effective transport strategy that reserved-lanes are set in a transportation route to avoid accidents such as rear-end collision and crash. However, other vehicles will be inevitably influenced if a lane is set as the reserved-lane. Thus, how to minimize the influence by setting the reserved-lane becomes a problem needed to be studied. The mathematical programming model of the reserved-lane setting for hazardous chemicals transportation is established in this paper. According to the characteristics of the problem, the heuristic algorithm based on Dijkstra algorithm is proposed. This algorithm is a simple and intelligible, satisfactory solution that can be obtained in polynomials.

  12. The Problem of Reserved-lane for Hazardous Chemicals Transportation and Heuristic Algorithm

    OpenAIRE

    Li Fuqing; Long Chi; Wu Naiqi

    2015-01-01

    Hazardous chemicals transportation requires a high-level of security assurance. It is an effective transport strategy that reserved-lanes are set in a transportation route to avoid accidents such as rear-end collision and crash. However, other vehicles will be inevitably influenced if a lane is set as the reserved-lane. Thus, how to minimize the influence by setting the reserved-lane becomes a problem needed to be studied. The mathematical programming model of the reserved-lane setting for ha...

  13. The application of a coupled chemical transport model in a trial assessment of deep disposal of low and intermediate level radioactive waste

    International Nuclear Information System (INIS)

    A series of trial assessments are being undertaken within the United Kingdom to rehearse procedures for post-closure radiological risk analysis of low and intermediate level radioactive waste disposal sites. These trial studies draw together workers from a variety of scientific disciplines allowing simultaneous rather than isolated development of assessment procedures. This paper illustrates the use of chemical codes and data within a probabilistic risk assessment framework through a demonstration exercise performed on a hypothetical repository located beneath Harwell, Oxfordshire. The implications for risk assessment practices reliant on the assumption of conservative parameters are highlighted by comparison with a more mechanistic approach which takes into account competitive effects

  14. Modelling of radon transport in porous media

    NARCIS (Netherlands)

    van der Graaf, E.R.; de Meijer, R.J.; Katase, A; Shimo, M

    1998-01-01

    This paper aims to describe the state of the art of modelling radon transport in soil on basis of multiphase radon transport equations. Emphasis is given to methods to obtain a consistent set of input parameters needed For such models. Model-measurement comparisons with the KVI radon transport Facil

  15. Heat, Mass and Charge Transport, and Chemical Reactions at Surfaces

    Directory of Open Access Journals (Sweden)

    Signe Kjelstrup

    2005-03-01

    Full Text Available In this work we derive the excess entropy production rate for heat, mass and charge transport into, out of and across a surface, using as basic variables the excess densities proposed by Gibbs. With the help of these variables we define the surface as an autonomous system (i.e. a surface in local equilibrium and find its excess entropy production rate. This then determines the conjugate fluxes and forces. Equivalent forms of the entropy production rate are given. The forms contain finite differences of intensive variables into and across the surface as driving forces. The general form of the force-flux relations is given. The expressions for the fluxes serve as boundary conditions for integration across heterogeneous systems. Two examples are discussed in more detail. The first example is the practically important coupled transport of heat and mass into and through a liquid-vapor surface. The second example concerns phenomena at electrode surfaces: the coupled transport of heat, mass and charge and a chemical reaction. By assuming that the two sides of the surface can be described as resistances in series, we are able to reduce the number of unknown transport coefficients considerably. For both examples it is shown that the coupling coefficients for heat and mass flow are large at the surface, when the homogeneous phases have a large enthalpy difference. As a consequence it is not sufficient to use, for instance, Fourier’s law for transport of heat across surfaces.

  16. Chemical Mechanism Solvers in Air Quality Models

    OpenAIRE

    Linford, John C.; Adrian Sandu; Rolf Sander; Hong Zhang

    2011-01-01

    The solution of chemical kinetics is one of the most computationally intensive tasks in atmospheric chemical transport simulations. Due to the stiff nature of the system, implicit time stepping algorithms which repeatedly solve linear systems of equations are necessary. This paper reviews the issues and challenges associated with the construction of efficient chemical solvers, discusses several families of algorithms, presents strategies for increasing computational efficiency, and gives insi...

  17. Transport Properties for Combustion Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J.; Bastein, L.; Price, P.N.

    2010-02-19

    This review examines current approximations and approaches that underlie the evaluation of transport properties for combustion modeling applications. Discussed in the review are: the intermolecular potential and its descriptive molecular parameters; various approaches to evaluating collision integrals; supporting data required for the evaluation of transport properties; commonly used computer programs for predicting transport properties; the quality of experimental measurements and their importance for validating or rejecting approximations to property estimation; the interpretation of corresponding states; combination rules that yield pair molecular potential parameters for unlike species from like species parameters; and mixture approximations. The insensitivity of transport properties to intermolecular forces is noted, especially the non-uniqueness of the supporting potential parameters. Viscosity experiments of pure substances and binary mixtures measured post 1970 are used to evaluate a number of approximations; the intermediate temperature range 1 < T* < 10, where T* is kT/{var_epsilon}, is emphasized since this is where rich data sets are available. When suitable potential parameters are used, errors in transport property predictions for pure substances and binary mixtures are less than 5 %, when they are calculated using the approaches of Kee et al.; Mason, Kestin, and Uribe; Paul and Warnatz; or Ern and Giovangigli. Recommendations stemming from the review include (1) revisiting the supporting data required by the various computational approaches, and updating the data sets with accurate potential parameters, dipole moments, and polarizabilities; (2) characterizing the range of parameter space over which the fit to experimental data is good, rather than the current practice of reporting only the parameter set that best fits the data; (3) looking for improved combining rules, since existing rules were found to under-predict the viscosity in most cases; (4

  18. A micro-mapping strategy to investigate mechanical and chemical mass transport in migmatite

    Science.gov (United States)

    Lanari, Pierre; Riel, Nicolas

    2016-04-01

    Migmatites are fantastic objects to study both mechanical and chemical mass transport occurring at mm to cm-scale. However, migmatitic outcrops are the result of complex space and time interactions between (i) melt producing reactions, (ii) melt gain/loss and (iii) retrograde reactions. This succession of events is recorded in the minerals and microstructures of migmatites, and accounts for their apparent complexity. In order to explore the controlling parameters of these chemico-mechanical mass transport, it is thus necessary to characterize in great details the compositional changes between the different migmatitic domains, such as between leucosome and residuum. In this contribution we show how suitable local effective bulk (LEB) compositions can be derived by means of standardized microprobe X-ray images, using the program XMapTools. For chemically heterogeneous samples, such as migmatites, these LEB allow to forward model the stable mineral assemblages for each domain. Those thermodynamic models are used to investigate the conditions of leucosome-residuum separation. The studied sample is a metapelite embedded within a metasedimentary xenolith in the Marcabeli pluton, El Oro Complex, Ecuador. The sample exhibits complex mineral patterns due to local melt redistribution (at mm to cm-scale). Such physical mass transport involves major changes that affect the local chemical composition observed today. At the same time gradients in chemical potential can be established between adjacent domains such as residuum and leucosome, thus triggering chemical interaction. Diffusive transport between domains aims to reduce such chemical potential gradients. Along a modelled P-T path the chemical and mineralogical evolution of micro-domains can be reconstructed for (at least the reactive parts of) the crystallization history.

  19. Methods for testing transport models

    International Nuclear Information System (INIS)

    Work to date includes construction of a ''stratified'' regression method which treats both measurement errors and machine-to-machine calibration differences, and using the results of an optimized predictive simulation code interpolator/approximator to estimate turbulence saturation levels using an entire set of available data. We have also set up semiempirical and theory-based models of an ARIES commercial reactor, incorporating a simple current drive source for studies of radiofrequency current drive in the BALDUR equilibrium transport code and trained ARIES personnel in the use of these tools

  20. Atmospheric emissions and long-range transport of persistent organic chemicals

    Directory of Open Access Journals (Sweden)

    Scheringer M.

    2010-12-01

    Full Text Available Persistent organic chemicals include several groups of halogenated compounds, such as polychlorinated biphenyls (PCBs, polybrominated diphenylethers (PBDEs, and polyfluorinated carboxylic acids (PFCAs. These chemicals remain for long times (years to decades in the environment and cycle between different media (air, water, sediment, soil, vegetation, etc.. The environmental distribution of this type of chemicals can conveniently be analyzed by multimedia models. Multimedia models consist of a set of coupled mass balance equations for the environmental media considered; they can be set up at various scales from local to global. Two applications of multimedia models to airborne chemicals are discussed in detail: the day-night cycle of PCBs measured in air near the surface, and the atmospheric long-range transport of volatile precursors of PFCAs, formation of PFCAs by oxidation of these precursors, and subsequent deposition of PFCAs to the surface in remote regions such as the Arctic.

  1. Reactive Transport Modeling of Effects of Different (Physical, Chemical and Computational) Factors on the Convection Process during CO2 Geological Sequestration in Deep Saline Aquifers

    Science.gov (United States)

    Zhang, W.; Wang, S.

    2014-12-01

    Density-driven convective activity can significantly accelerate the transformation of the injected CO2 from supercritical or gas phase into liquid phase, thus improving the long-term storage security. It is well known that the convective instability is only caused by the heterogeneity of porous medium. However, we found that numerical perturbation resulted from the spatial and temporal discretization and the convergence criteria will affect the modeling results. Partial simulation results as follows: (1) the increase in vertical permeability (kv) has a strong effect on the convection process compared to the increasing horizontal permeability. The higher kv also can accelerate the downward migration of fingers and the CO2 dissolution; (2) increase in magnitude of medium (porosity and permeability) perturbation promotes the onset of convective activity, but does not affect the evolution of convection. However, for same magnitudes of the medium perturbation, the modification in permeability can lead to a more rapid onset of convective activity than that in porosity; and (3) the geochemical reactions and mineral compositions are important not only to the CO2 dissolution, but also to the dissolution of other species from mineral dissolution, which both can increase the water density. In additional, 3D and 2D modeling results indicated that their effect on the convection onset is similar. The CO2 dissolution rate for the higher-resolution 3D model is greatly slower than that for the higher-resolution 2D model, due to the increase in dimension for 3D model enhances the interaction of fingers. However, we found that once the bottom boundary becomes important, the decrease in CO2 dissolution rate for the 2D model is more significant than that for the 3D model. This is because the more significant interaction of fingers in the 3D model than that in the 2D model delays the downward propagation of fingers and then the impact of the bottom boundary.

  2. Project LOCOST: Laser or Chemical Hybrid Orbital Space Transport

    Science.gov (United States)

    Dixon, Alan; Kost, Alicia; Lampshire, Gregory; Larsen, Rob; Monahan, Bob; Wright, Geoff

    1990-01-01

    A potential mission in the late 1990s is the servicing of spacecraft assets located in GEO. The Geosynchronous Operations Support Center (GeoShack) will be supported by a space transfer vehicle based at the Space Station (SS). The vehicle will transport cargo between the SS and the GeoShack. A proposed unmanned, laser or chemical hybrid orbital space transfer vehicle (LOCOST) can be used to efficiently transfer cargo between the two orbits. A preliminary design shows that an unmanned, laser/chemical hybrid vehicle results in the fuel savings needed while still providing fast trip times. The LOCOST vehicle receives a 12 MW laser beam from one Earth orbiting, solar pumped, iodide Laser Power Station (LPS). Two Energy Relay Units (ERU) provide laser beam support during periods of line-of-sight blockage by the Earth. The baseline mission specifies a 13 day round trip transfer time. The ship's configuration consist of an optical train, one hydrogen laser engine, two chemical engines, a 18 m by 29 m box truss, a mission-flexible payload module, and propellant tanks. Overall vehicle dry mass is 8,000 kg. Outbound cargo mass is 20,000 kg, and inbound cargo mass is 6,000 kg. The baseline mission needs 93,000 kg of propellants to complete the scenario. Fully fueled, outbound mission mass is 121,000 kg. A regeneratively cooled, single plasma, laser engine design producing a maximum of 768 N of thrust is utilized along with two traditional chemical engines. The payload module is designed to hold 40,000 kg of cargo, though the baseline mission specifies less. A proposed design of a laser/chemical hybrid vehicle provides a trip time and propellant efficient means to transport cargo from the SS to a GeoShack. Its unique, hybrid propulsion system provides safety through redundancy, allows baseline missions to be efficiently executed, while still allowing for the possibility of larger cargo transfers.

  3. Recovery Act: An Integrated Experimental and Numerical Study: Developing a Reaction Transport Model that Couples Chemical Reactions of Mineral Dissolution/Precipitation with Spatial and Temporal Flow Variations.

    Energy Technology Data Exchange (ETDEWEB)

    Saar, Martin O. [ETH Zurich (Switzerland); Univ. of Minnesota, Minneapolis, MN (United States); Seyfried, Jr., William E. [Univ. of Minnesota, Minneapolis, MN (United States); Longmire, Ellen K. [Univ. of Minnesota, Minneapolis, MN (United States)

    2016-06-24

    A total of 12 publications and 23 abstracts were produced as a result of this study. In particular, the compilation of a thermodynamic database utilizing consistent, current thermodynamic data is a major step toward accurately modeling multi-phase fluid interactions with solids. Existing databases designed for aqueous fluids did not mesh well with existing solid phase databases. Addition of a second liquid phase (CO2) magnifies the inconsistencies between aqueous and solid thermodynamic databases. Overall, the combination of high temperature and pressure lab studies (task 1), using a purpose built apparatus, and solid characterization (task 2), using XRCT and more developed technologies, allowed observation of dissolution and precipitation processes under CO2 reservoir conditions. These observations were combined with results from PIV experiments on multi-phase fluids (task 3) in typical flow path geometries. The results of the tasks 1, 2, and 3 were compiled and integrated into numerical models utilizing Lattice-Boltzmann simulations (task 4) to realistically model the physical processes and were ultimately folded into TOUGH2 code for reservoir scale modeling (task 5). Compilation of the thermodynamic database assisted comparisons to PIV experiments (Task 3) and greatly improved Lattice Boltzmann (Task 4) and TOUGH2 simulations (Task 5). PIV (Task 3) and experimental apparatus (Task 1) have identified problem areas in TOUGHREACT code. Additional lab experiments and coding work has been integrated into an improved numerical modeling code.

  4. Chemical Modeling of Cometary Anions

    Science.gov (United States)

    Cordiner, Martin; Charnley, S. B.

    2009-09-01

    The presence of negative ions (anions) in cometary comae is known from Giotto mass spectrometry of 1P/Halley. The anions O-, OH-, C-, CH- and CN- have been detected, as well as unidentified anions with masses 22-65 and 85-110 amu (Chaizy et al. 1991). Organic molecular anions are known to have a significant impact on the charge balance of interstellar clouds and circumstellar envelopes and have been shown to act as catalysts for the gas-phase synthesis of larger hydrocarbon molecules in the ISM, but their importance in cometary comae has not previously been explored. We present details of the first attempt to model the chemistry of anions in cometary comae. Based on the combined chemical and hydrodynamical model of Rodgers & Charnley (2002), we investigate the role of the hydrocarbon and nitrile anions Cn-, CnH- and CnN- in the coma. We calculate the effects of these anions on the charge balance and examine their impact on cometary coma chemistry. References: Chaizy, P. et al. 1991, Nature, 349, 393 Rodgers, S.D. & Charnley, S.B. 2002, MNRAS, 330, 660

  5. Up-gradient transport in a probabilistic transport model

    DEFF Research Database (Denmark)

    Gavnholt, J.; Juul Rasmussen, J.; Garcia, O.E.;

    2005-01-01

    The transport of particles or heat against the driving gradient is studied by employing a probabilistic transport model with a characteristic particle step length that depends on the local concentration or heat gradient. When this gradient is larger than a prescribed critical value, the standard....... These results supplement recent works by van Milligen [Phys. Plasmas 11, 3787 (2004)], which applied Levy distributed step sizes in the case of supercritical gradients to obtain the up-gradient transport. (c) 2005 American Institute of Physics....

  6. Air quality simulation over South Asia using Hemispheric Transport of Air Pollution version-2 (HTAP-v2) emission inventory and Model for Ozone and Related chemical Tracers (MOZART-4)

    Science.gov (United States)

    Surendran, Divya E.; Ghude, Sachin D.; Beig, G.; Emmons, L. K.; Jena, Chinmay; Kumar, Rajesh; Pfister, G. G.; Chate, D. M.

    2015-12-01

    This study presents the distribution of tropospheric ozone and related species for South Asia using the Model for Ozone and Related chemical Tracers (MOZART-4) and Hemispheric Transport of Air Pollution version-2 (HTAP-v2) emission inventory. The model present-day simulated ozone (O3), carbon monoxide (CO) and nitrogen dioxide (NO2) are evaluated against surface-based, balloon-borne and satellite-based (MOPITT and OMI) observations. The model systematically overestimates surface O3 mixing ratios (range of mean bias about: 1-30 ppbv) at different ground-based measurement sites in India. Comparison between simulated and observed vertical profiles of ozone shows a positive bias from the surface up to 600 hPa and a negative bias above 600 hPa. The simulated seasonal variation in surface CO mixing ratio is consistent with the surface observations, but has a negative bias of about 50-200 ppb which can be attributed to a large part to the coarse model resolution. In contrast to the surface evaluation, the model shows a positive bias of about 15-20 × 1017 molecules/cm2 over South Asia when compared to satellite derived CO columns from the MOPITT instrument. The model also overestimates OMI retrieved tropospheric column NO2 abundance by about 100-250 × 1013 molecules/cm2. A response to 20% reduction in all anthropogenic emissions over South Asia shows a decrease in the anuual mean O3 mixing ratios by about 3-12 ppb, CO by about 10-80 ppb and NOX by about 3-6 ppb at the surface level. During summer monsoon, O3 mixing ratios at 200 hPa show a decrease of about 6-12 ppb over South Asia and about 1-4 ppb over the remote northern hemispheric western Pacific region.

  7. Business Models For Transport eBusiness

    OpenAIRE

    Dragan Cisic; Ivan Franciskovic; Ana Peric

    2003-01-01

    In this paper authors are presenting expectations from electronic commerce and its connotations on transport logistics. Based on trends, the relations between the companies in the international transport have to be strengthened using Internet business models. In the paper authors are investigating e-business information models for usage in transport

  8. Nonlocal reactive transport with physical, chemical, and biological heterogeneity

    Science.gov (United States)

    Hu, Bill X.; Cushman, John H.; Deng, Fei-Wen

    When a natural porous medium is viewed from an eulerian perspective, incomplete characterization of the hydraulic conductivity, chemical reactivity, and biological activity leads to nonlocal constitutive theories, irrespective of whether the medium has evolving heterogeneity with fluctuations over all scales. Within this framework a constitutive theory involving nonlocal dispersive and convective fluxes and nonlocal sources/sinks is developed for chemicals undergoing random linear nonequilibrium reactions and random equilibrium first-order decay in a random conductivity field. The resulting transport equations are solved exactly in Fourier-Laplace space and then numerically inverted to real space. Mean concentration contours and various spatial moments are presented graphically for several covariance structures. 1997 Published by Elsevier Science Ltd. All rights reserved

  9. Effects of irrigation efficiency on chemical transport processes

    Institute of Scientific and Technical Information of China (English)

    WANG Kang; ZHANG RenDuo; SHENG Feng

    2009-01-01

    Irrigation practices greatly affect sustainable agriculture development.In this study, we investigated the effects of irrigation efficiency on water flow and chemical transport in soils, which had significant impact on the environment.Field dye staining experiments were conducted at different soils with various irrigation amount.Image analysis was conducted to study the heterogeneous flow patterns and their relationships with the irrigation efficiency.Irrigation efficiency and its environmental effects were evaluated using various indictors, including application efficiency, deep percolation ratio, storage effi-ciency, and uniformity.Under the same irrigation condition, soil chemical distributions were more het-erogeneous than soil water distributions.The distributions were mainly affected by soil texture, initial soil water content, and irrigation amount.Storage efficiency, irrigation uniformity, and deep percolation ratio increased with irrigation amount.Since the chemical distribution uniformity was lower than the water uniformity, the amount of chemical leaching increased sharply with decrease of irrigation uni-formity, which resulted in high environmental risks of groundwater pollution.

  10. CHEMICAL REACTIONS SIMULATED BY GROUND-WATER-QUALITY MODELS.

    Science.gov (United States)

    Grove, David B.; Stollenwerk, Kenneth G.

    1987-01-01

    Recent literature concerning the modeling of chemical reactions during transport in ground water is examined with emphasis on sorption reactions. The theory of transport and reactions in porous media has been well documented. Numerous equations have been developed from this theory, to provide both continuous and sequential or multistep models, with the water phase considered for both mobile and immobile phases. Chemical reactions can be either equilibrium or non-equilibrium, and can be quantified in linear or non-linear mathematical forms. Non-equilibrium reactions can be separated into kinetic and diffusional rate-limiting mechanisms. Solutions to the equations are available by either analytical expressions or numerical techniques. Saturated and unsaturated batch, column, and field studies are discussed with one-dimensional, laboratory-column experiments predominating. A summary table is presented that references the various kinds of models studied and their applications in predicting chemical concentrations in ground waters.

  11. Excitation of the primary tropospheric chemical mode in a global three-dimensional model

    OpenAIRE

    Wild, O.; Prather, M.J.

    2000-01-01

    Coupling of local chemical processes over the globe by atmospheric transport leads to the existence of chemical modes that are a fundamental characterization of global atmospheric chemistry and provide a true description of the atmospheric response to small changes in trace-gas emissions. Such coupled chemistry-transport modes in global tropospheric chemistry are an inherent feature of three-dimensional chemical transport models (CTMs). In CTMs these modes cannot be solved for explicitly, as ...

  12. ANEMONA: multiassembly neutron transport modeling

    Energy Technology Data Exchange (ETDEWEB)

    Jevremovic, T.; Ito, T. E-mail: t-itoh@nfi.co.jp; Inaba, Y

    2002-11-01

    A new feature of the general geometry neutron transport code, ANEMONA, the modeling of multi-assembly geometries in 2D, is developed and presented in this paper. The new module is called the ANEMULT code. In addition, the two acceleration techniques are added: (a) the ANEMONA's original geometry independent ray tracer (GIT), now utilizes the, so called, virtual bounding volume concept that importantly speeds up the ray tracing, and (b) the flux solver is accelerated using the Chebyshev polynomials. A whole core configuration run by ANEMULT is generated linking assemblies through the boundary edges' flux. All geometrical data are prepared in advance running the ANEMONA code (independently for geometrically different assemblies only). In this paper, two numerical benchmarks are presented: a single BWR MOX fuel assembly and a 6x6 assembly geometry (each assembly is of BWR 9x9 type). The results compared with the Monte Carlo code, GMVP, show a very good agreement.

  13. Transportation System Modeling in the Silistra Region

    OpenAIRE

    Mihailov, B.

    1980-01-01

    The transportation system has many different components and it represents in itself a large-scale system. For this reason the solving of the problem concerning the modeling of the internal transportation links within a unified transportation system will not only help to solve an unsolved (to date) problem, but will also give us the possibility of incorporating the transportation in the system of models for integrated regional development. That is why the pursued goal here at this stage is lim...

  14. Contamination weeping: A chemical ion exchange model

    International Nuclear Information System (INIS)

    Experiments have been conducted to determine the applicability of a chemical ion-exchange model to characterize the problem of nuclear fuel transportation cask contamination and release (''weeping''). Surface charge characteristics of Cr2O3 and stainless steel (304) powders have been measured to determine the potential for ion exchange at metal oxide -- aqueous interfaces. The solubility of pool contaminant Co and Cs electrolytes at varying pH and the adsorption characteristics of these ions on Cr2O3 and stainless steel powders in aqueous slurries have been studied. Experiments show that Co ions do reversibly adsorb on these powder surfaces and, more specifically, that adsorption occurs in the nominal pH range (pH = 4--6) of a boric acid-moderated spent fuel pool. Desorption has been demonstrated to occur at pH ≤ 3. Cs ions also have been shown to have an affinity for these surfaces although the reversibility of Cs+ bonding by H+ ion exchange has not been fully demonstrated. These results have significant implications for effective decontamination and coating processes used on nuclear fuel transportation casks. 9 refs., 5 figs., 1 tab

  15. Mathematical Modeling of Chemical Stoichiometry

    Science.gov (United States)

    Croteau, Joshua; Fox, William P.; Varazo, Kristofoland

    2007-01-01

    In beginning chemistry classes, students are taught a variety of techniques for balancing chemical equations. The most common method is inspection. This paper addresses using a system of linear mathematical equations to solve for the stoichiometric coefficients. Many linear algebra books carry the standard balancing of chemical equations as an…

  16. Hazard Assessment on Chlorine Distribution Use of Chemical Transportation Risk Index

    International Nuclear Information System (INIS)

    Chlorine is one of the most produced and most used non-flammable chemical substances in the world even though its toxicity and high reactivity cause the ozone layer depletion. However, in modern life, it is impossible to live a good life without using Chlorine and its derivatives since they are being used as an typical ingredient in more than 40 percent of the manufactured goods including medicines, detergents, deodorant, fungicides, herbicides, insecticides, and plastic, etc. Even if Chlorine has been handled and distributed in various business (small and medium-sized businesses, water purification plants, distribution company, etc.), there have been few researches about its possible health hazard and transportation risks. Accordingly, the purpose of this paper is to make a detailed assessment of Chlorinerelated risks and to model an index of chemicals transportation risks that is adequate for domestic circumstances. The assessment of possible health hazard and transportation risks was made on 13 kinds of hazardous chemicals, including liquid chlorine. This research may be contributed to standardizing the risk assessment of Chlorine and other hazardous chemicals by using an index of transportation risks

  17. Hazard Assessment on Chlorine Distribution Use of Chemical Transportation Risk Index

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jeong Gon [Hanwha Chemical Ulsan Site, Ulsan (Korea, Republic of); Byun, Hun Soo [Chonnam National University, Yeosu (Korea, Republic of)

    2014-12-15

    Chlorine is one of the most produced and most used non-flammable chemical substances in the world even though its toxicity and high reactivity cause the ozone layer depletion. However, in modern life, it is impossible to live a good life without using Chlorine and its derivatives since they are being used as an typical ingredient in more than 40 percent of the manufactured goods including medicines, detergents, deodorant, fungicides, herbicides, insecticides, and plastic, etc. Even if Chlorine has been handled and distributed in various business (small and medium-sized businesses, water purification plants, distribution company, etc.), there have been few researches about its possible health hazard and transportation risks. Accordingly, the purpose of this paper is to make a detailed assessment of Chlorinerelated risks and to model an index of chemicals transportation risks that is adequate for domestic circumstances. The assessment of possible health hazard and transportation risks was made on 13 kinds of hazardous chemicals, including liquid chlorine. This research may be contributed to standardizing the risk assessment of Chlorine and other hazardous chemicals by using an index of transportation risks.

  18. Parallel Processing for Modeling Reactive Transport in Groundwater

    OpenAIRE

    Wright, Jennifer

    2006-01-01

    Natural attenuation and biotransformation are processes that can potentially control the transport and enhance the remediation of contaminants in groundwater. It is necessary to develop computer simulations that not only model the physical transport (advection and dispersion) of contaminants, but that can also accurately depict chemical reactions and some of these more complex processes, in order to determine the type and extent of contaminant plumes and to analyze potential remediation stra...

  19. Making Transporter Models for Drug-Drug Interaction Prediction Mobile.

    Science.gov (United States)

    Ekins, Sean; Clark, Alex M; Wright, Stephen H

    2015-10-01

    The past decade has seen increased numbers of studies publishing ligand-based computational models for drug transporters. Although they generally use small experimental data sets, these models can provide insights into structure-activity relationships for the transporter. In addition, such models have helped to identify new compounds as substrates or inhibitors of transporters of interest. We recently proposed that many transporters are promiscuous and may require profiling of new chemical entities against multiple substrates for a specific transporter. Furthermore, it should be noted that virtually all of the published ligand-based transporter models are only accessible to those involved in creating them and, consequently, are rarely shared effectively. One way to surmount this is to make models shareable or more accessible. The development of mobile apps that can access such models is highlighted here. These apps can be used to predict ligand interactions with transporters using Bayesian algorithms. We used recently published transporter data sets (MATE1, MATE2K, OCT2, OCTN2, ASBT, and NTCP) to build preliminary models in a commercial tool and in open software that can deliver the model in a mobile app. In addition, several transporter data sets extracted from the ChEMBL database were used to illustrate how such public data and models can be shared. Predicting drug-drug interactions for various transporters using computational models is potentially within reach of anyone with an iPhone or iPad. Such tools could help prioritize which substrates should be used for in vivo drug-drug interaction testing and enable open sharing of models. PMID:26199424

  20. Biogeochemical Transport and Reaction Model (BeTR) v1

    Energy Technology Data Exchange (ETDEWEB)

    2016-04-18

    The Biogeochemical Transport and Reaction Model (BeTR) is a F90 code that enables reactive transport modeling in land modules of earth system models (e.g. CESM, ACME). The code adopts the Objective-Oriented-Design, and allows users to plug in their own biogeochemical (BGC) formulations/codes, and compare them to other existing BGC codes in those ESMs. The code takes information of soil physics variables, such as variables, such as temperature, moisture, soil density profile; water flow, etc., from a land model to track the movement of different chemicals in presence of biogeochemical reactions.

  1. Chemical Kinetic Models for HCCI and Diesel Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Mehl, M; Sarathy, S M

    2010-11-15

    Predictive engine simulation models are needed to make rapid progress towards DOE's goals of increasing combustion engine efficiency and reducing pollutant emissions. These engine simulation models require chemical kinetic submodels to allow the prediction of the effect of fuel composition on engine performance and emissions. Chemical kinetic models for conventional and next-generation transportation fuels need to be developed so that engine simulation tools can predict fuel effects. The objectives are to: (1) Develop detailed chemical kinetic models for fuel components used in surrogate fuels for diesel and HCCI engines; (2) Develop surrogate fuel models to represent real fuels and model low temperature combustion strategies in HCCI and diesel engines that lead to low emissions and high efficiency; and (3) Characterize the role of fuel composition on low temperature combustion modes of advanced combustion engines.

  2. SATURATED ZONE FLOW AND TRANSPORT MODEL ABSTRACTION

    Energy Technology Data Exchange (ETDEWEB)

    B.W. ARNOLD

    2004-10-27

    The purpose of the saturated zone (SZ) flow and transport model abstraction task is to provide radionuclide-transport simulation results for use in the total system performance assessment (TSPA) for license application (LA) calculations. This task includes assessment of uncertainty in parameters that pertain to both groundwater flow and radionuclide transport in the models used for this purpose. This model report documents the following: (1) The SZ transport abstraction model, which consists of a set of radionuclide breakthrough curves at the accessible environment for use in the TSPA-LA simulations of radionuclide releases into the biosphere. These radionuclide breakthrough curves contain information on radionuclide-transport times through the SZ. (2) The SZ one-dimensional (I-D) transport model, which is incorporated in the TSPA-LA model to simulate the transport, decay, and ingrowth of radionuclide decay chains in the SZ. (3) The analysis of uncertainty in groundwater-flow and radionuclide-transport input parameters for the SZ transport abstraction model and the SZ 1-D transport model. (4) The analysis of the background concentration of alpha-emitting species in the groundwater of the SZ.

  3. SATURATED ZONE FLOW AND TRANSPORT MODEL ABSTRACTION

    International Nuclear Information System (INIS)

    The purpose of the saturated zone (SZ) flow and transport model abstraction task is to provide radionuclide-transport simulation results for use in the total system performance assessment (TSPA) for license application (LA) calculations. This task includes assessment of uncertainty in parameters that pertain to both groundwater flow and radionuclide transport in the models used for this purpose. This model report documents the following: (1) The SZ transport abstraction model, which consists of a set of radionuclide breakthrough curves at the accessible environment for use in the TSPA-LA simulations of radionuclide releases into the biosphere. These radionuclide breakthrough curves contain information on radionuclide-transport times through the SZ. (2) The SZ one-dimensional (I-D) transport model, which is incorporated in the TSPA-LA model to simulate the transport, decay, and ingrowth of radionuclide decay chains in the SZ. (3) The analysis of uncertainty in groundwater-flow and radionuclide-transport input parameters for the SZ transport abstraction model and the SZ 1-D transport model. (4) The analysis of the background concentration of alpha-emitting species in the groundwater of the SZ

  4. RADIONUCLIDE TRANSPORT MODELS UNDER AMBIENT CONDITIONS

    Energy Technology Data Exchange (ETDEWEB)

    S. Magnuson

    2004-11-01

    The purpose of this model report is to document the unsaturated zone (UZ) radionuclide transport model, which evaluates, by means of three-dimensional numerical models, the transport of radioactive solutes and colloids in the UZ, under ambient conditions, from the repository horizon to the water table at Yucca Mountain, Nevada.

  5. RADIONUCLIDE TRANSPORT MODELS UNDER AMBIENT CONDITIONS

    International Nuclear Information System (INIS)

    The purpose of this model report is to document the unsaturated zone (UZ) radionuclide transport model, which evaluates, by means of three-dimensional numerical models, the transport of radioactive solutes and colloids in the UZ, under ambient conditions, from the repository horizon to the water table at Yucca Mountain, Nevada

  6. Coal supply and transportation model (CSTM)

    International Nuclear Information System (INIS)

    The Coal Supply and Transportation Model (CSTM) forecasts annual coal supply and distribution to domestic and foreign markets. The model describes US coal production, national and international coal transportation industries. The objective of this work is to provide a technical description of the current version of the model

  7. Logistics and Transport - a conceptual model

    DEFF Research Database (Denmark)

    Jespersen, Per Homann; Drewes, Lise

    2004-01-01

    This paper describes how the freight transport sector is influenced by logistical principles of production and distribution. It introduces new ways of understanding freight transport as an integrated part of the changing trends of mobility. By introducing a conceptual model for understanding the...... interaction between logistics and transport, it points at ways to over-come inherent methodological difficulties when studying this relation...

  8. Towards understanding the variability in biospheric CO2 fluxes: using FTIR spectrometry and a chemical transport model to investigate the sources and sinks of carbonyl sulfide and its link to CO2

    Science.gov (United States)

    Wang, Yuting; Deutscher, Nicholas M.; Palm, Mathias; Warneke, Thorsten; Notholt, Justus; Baker, Ian; Berry, Joe; Suntharalingam, Parvadha; Jones, Nicholas; Mahieu, Emmanuel; Lejeune, Bernard; Hannigan, James; Conway, Stephanie; Mendonca, Joseph; Strong, Kimberly; Campbell, J. Elliott; Wolf, Adam; Kremser, Stefanie

    2016-02-01

    Understanding carbon dioxide (CO2) biospheric processes is of great importance because the terrestrial exchange drives the seasonal and interannual variability of CO2 in the atmosphere. Atmospheric inversions based on CO2 concentration measurements alone can only determine net biosphere fluxes, but not differentiate between photosynthesis (uptake) and respiration (production). Carbonyl sulfide (OCS) could provide an important additional constraint: it is also taken up by plants during photosynthesis but not emitted during respiration, and therefore is a potential means to differentiate between these processes. Solar absorption Fourier Transform InfraRed (FTIR) spectrometry allows for the retrievals of the atmospheric concentrations of both CO2 and OCS from measured solar absorption spectra. Here, we investigate co-located and quasi-simultaneous FTIR measurements of OCS and CO2 performed at five selected sites located in the Northern Hemisphere. These measurements are compared to simulations of OCS and CO2 using a chemical transport model (GEOS-Chem). The coupled biospheric fluxes of OCS and CO2 from the simple biosphere model (SiB) are used in the study. The CO2 simulation with SiB fluxes agrees with the measurements well, while the OCS simulation reproduced a weaker drawdown than FTIR measurements at selected sites, and a smaller latitudinal gradient in the Northern Hemisphere during growing season when comparing with HIPPO (HIAPER Pole-to-Pole Observations) data spanning both hemispheres. An offset in the timing of the seasonal cycle minimum between SiB simulation and measurements is also seen. Using OCS as a photosynthesis proxy can help to understand how the biospheric processes are reproduced in models and to further understand the carbon cycle in the real world.

  9. Splitting methods for three-dimensional bio-chemical transport

    OpenAIRE

    Sommeijer, Ben; Kok, Jan

    1996-01-01

    Splitting methods for the time integration of three-dimensional transport-chemistry models offer interesting prospects: second-order accuracy can be combined with sufficient stability, and the amount of implicitness can be reduced to a manageable level. Furthermore, exploiting the parallelization and vectorization features of the algorithm, a realistic simulation with many species over long time intervals becomes feasible. As an alternative to the usual splitting functions, such as co-ordinat...

  10. 3D numerical simulation of the transport of chemical signature compounds from buried landmines

    Science.gov (United States)

    Irrazabal, Maik; Borrero, Ernesto; Briano, Julio G.; Castro, Miguel; Hernandez, Samuel P.

    2005-06-01

    The transport of the chemical signature compounds from buried landmines in a three-dimensional (3D) array has been numerically modeled using the finite-volume technique. Compounds such as trinitrotoluene, dinitrotoluene, and their degradation products, are semi volatile and somewhat soluble in water. Furthermore, they can strongly adsorb to the soil and undergo chemical and biological degradation. Consequently, the spatial and temporal concentration distributions of such chemicals depend on the mobility of the water and gaseous phases, their molecular and mechanical diffusion, adsorption characteristics, soil water content, compaction, and environmental factors. A 3D framework is required since two-dimensional (2D) symmetry may easily fade due to terrain topography: non-flat surfaces, soil heterogeneity, or underground fractures. The spatial and temporal distribution of the chemical-signature-compounds, in an inclined grid has been obtained. The fact that the chemicals may migrate horizontally, giving higher surface concentrations at positions not directly on top of the objects, emphasizes the need for understanding the transport mechanism when a chemical detector is used. Deformation in the concentration contours after rainfall is observed in the inclined surface and is attributed to both: the advective flux, and to the water flux at the surface caused by the slope. The analysis of the displacements in the position of the maximum concentrations at the surface, respect to the actual location of the mine, in an inclined system, is presented.

  11. Mathematical Model of Ion Transport in Electrodialysis Process

    Directory of Open Access Journals (Sweden)

    F.S. Rohman

    2010-10-01

    Full Text Available Mathematical models of ion transport in electrodialysis process is reviewed and their basics concept is discussed. Three scales of ion transport reviewed are: 1 ion transport in the membrane, where two approaches are used, the irreversible thermodynamics and modeling of the membrane material; 2 ion transport in a three-layer system composed of a membrane with two adjoining diffusion layers; and 3 coupling with hydraulic flow system in an electrodialysis 2D and 3D cell, where the differential equation of convectivediffusion is used. Most of the work carried out in the past implemented NP equations since relatively easily coupled with other equations describing hydrodynamic conditions and ion transport in the surrounding solutions, chemical reactions in the solutions and the membrane, boundary and other conditions. However, it is limited to point ionic transport in homogenous and uniformly - grainy phases of structure. © 2008 BCREC UNDIP. All rights reserved.[Received: 21 January 2008, Accepted: 10 March 2008][How to Cite: F.S. Rohman, N. Aziz (2008. Mathematical Model of Ion Transport in Electrodialysis Process. Bulletin of Chemical Reaction Engineering and Catalysis, 3(1-3: 3-8. doi:10.9767/bcrec.3.1-3.7122.3-8][How to Link/DOI: http://dx.doi.org/10.9767/bcrec.3.1-3.7122.3-8 || or local: http://ejournal.undip.ac.id/index.php/bcrec/article/view/7122 ] 

  12. Assimilating chemical compound with a regional chemical model

    Science.gov (United States)

    Chang, C.; Yang, S.; Liang, M.; Hsu, S.; Tseng, Y.

    2012-12-01

    To constrain the source and sink of the chemical compounds at surface during model simulation, chemical compound assimilation with Local Ensemble Transform Kalman Filter (LETKF) has been implemented for the WRF-ChemT model. In this study, a two-tier system is applied to assimilating the meteorological and chemical variables in an OSSE framework. The unobserved surface flux is estimated according to the observations in the chemical component. A long-term nature run with total constant emission of 5.3×108 g/s is assumed to be the truth state in the OSSE. The simulated observations are obtained from the truth state by adding random errors. In order to generate the initial CO2 ensembles with similar spatial distribution as truth state without other prior information, the initial perturbation fields of CO2 are randomly chosen from three long-term runs with different emissions. The results indicate that in the constant emission case, the system can successfully estimate the unobserved chemical forcing and improve the distribution of the chemical compound. Under the scenario of diurnal forcing induced by human activities, the problem in estimating surface flux becomes more complex and difficult. A set of experiments with different initial chemical states suggest that the estimation of flux is sensitive to the quality of initial CO2 and CO2 surface flux. Strategies are designed to retrieve the time-varying information. The results show that with time-varying information and reliable initial ensembles, the estimation of surface flux have been significantly improved. Couple assimilation with meteorological and chemical components Surface flux estimation

  13. A chemical evolution model for galaxy clusters

    OpenAIRE

    Portinari, L.; A. Moretti(Fermilab, Batavia, IL, USA); Chiosi, C.

    2001-01-01

    We develop a toy-model for the chemical evolution of the intracluster medium, polluted by the galactic winds from elliptical galaxies. The model follows the "galaxy formation history" of cluster galaxies, constrained by the observed luminosity function.

  14. Modeling activity transport in the CANDU heat transport system

    International Nuclear Information System (INIS)

    The release and transport of corrosion products from the surfaces of primary coolant system components is a serious concern for all water-cooled nuclear power plants. The consequences of high levels of corrosion product transport are twofold: a) increased corrosion product (crud) deposition on fuel cladding surfaces, leading to reduced heat transfer and the possibility of fuel failures, and b) increased production of radioactive species by neutron activation, resulting in increased out-of-core radiation fields and worker dose. In recent years, a semi-empirical activity transport model has been successfully developed to predict the deposition of radionuclides, including 60Co, 95Zr, 124Sb and fission products, around the CANDU® primary Heat Transport System (HTS), and to predict radiation fields at the steam generators and reactor face. The model links corrosion of the carbon steel outlet feeders to magnetite and radionuclide deposition on steam generator and inlet piping surfaces. This paper will describe the model development, key assumptions, required inputs, and model validation. The importance of reactor artefact characterization in the model development will be highlighted, and some key results will be presented, including oxide morphology and loadings, and radionuclide distributions within the oxide. The predictive capabilities of the model will also be described, including predictions of oxide thickness and the effects of changes in chemistry parameters such as alkalinity. While the model was developed primarily for the CANDU® HTS, the information gained during model development regarding corrosion product and radionuclide transport and deposition can also provide insights into activity transport in other water-cooled reactor systems. (author)

  15. Heavy quark chemical equilibration rate as a transport coefficient

    CERN Document Server

    Bodeker, D

    2012-01-01

    Motivated by indications that heavy (charm and bottom) quarks interact strongly at temperatures generated in heavy ion collision experiments, we suggest a non-perturbative definition of a heavy quark chemical equilibration rate as a transport coefficient. Within leading-order perturbation theory (corresponding to 3-loop level), the definition is argued to reduce to an expression obtained from the Boltzmann equation. Around T ~ 400 MeV, an order-of-magnitude estimate for charm yields a rate Gamma^{-1}_{chem} > 60 fm/c which remains too slow to play a practical role in current experiments. However, the rate increases rapidly with T and, due to non-linear effects, also if the initial state contains an overabundance of heavy quarks.

  16. Ecosystem element transport model for Lake Eckarfjaerden

    Energy Technology Data Exchange (ETDEWEB)

    Konovalenko, L.; Bradshaw, C. [The Department of Ecology, Environment and Plant Sciences, Stockholm University (Sweden); Andersson, E.; Kautsky, U. [Swedish Nuclear Fuel and Waste Management Co. - SKB (Sweden)

    2014-07-01

    The ecosystem transport model of elements was developed for Lake Eckarfjaerden located in the Forsmark area in Sweden. Forsmark has currently a low level repository (SFR) and a repository for spent fuel is planned. A large number of data collected during site-investigation program 2002-2009 for planning the repository were available for the creation of the compartment model based on carbon circulation, physical and biological processes (e.g. primary production, consumption, respiration). The model is site-specific in the sense that the food web model is adapted to the actual food web at the site, and most estimates of biomass and metabolic rates for the organisms and meteorological data originate from site data. The functional organism groups of Lake Eckarfjaerden were considered as separate compartments: bacterio-plankton, benthic bacteria, macro-algae, phytoplankton, zooplankton, fish, benthic fauna. Two functional groups of bacteria were taken into account for the reason that they have the highest biomass of all functional groups during the winter, comprising 36% of the total biomass. Effects of ecological parameters, such as bacteria and algae biomass, on redistribution of a hypothetical radionuclide release in the lake were examined. The ecosystem model was used to estimate the environmental transfer of several elements (U, Th, Ra) and their isotopes (U-238, U-234,Th-232, Ra-226) to various aquatic organisms in the lake, using element-specific distribution coefficients for suspended particle and sediment. Results of chemical analyses of the water, sediment and biota were used for model validation. The model gives estimates of concentration factors for fish based on modelling rather on in situ measurement, which reduces the uncertainties for many radionuclides with scarce of data. Document available in abstract form only. (authors)

  17. Ecosystem element transport model for Lake Eckarfjaerden

    International Nuclear Information System (INIS)

    The ecosystem transport model of elements was developed for Lake Eckarfjaerden located in the Forsmark area in Sweden. Forsmark has currently a low level repository (SFR) and a repository for spent fuel is planned. A large number of data collected during site-investigation program 2002-2009 for planning the repository were available for the creation of the compartment model based on carbon circulation, physical and biological processes (e.g. primary production, consumption, respiration). The model is site-specific in the sense that the food web model is adapted to the actual food web at the site, and most estimates of biomass and metabolic rates for the organisms and meteorological data originate from site data. The functional organism groups of Lake Eckarfjaerden were considered as separate compartments: bacterio-plankton, benthic bacteria, macro-algae, phytoplankton, zooplankton, fish, benthic fauna. Two functional groups of bacteria were taken into account for the reason that they have the highest biomass of all functional groups during the winter, comprising 36% of the total biomass. Effects of ecological parameters, such as bacteria and algae biomass, on redistribution of a hypothetical radionuclide release in the lake were examined. The ecosystem model was used to estimate the environmental transfer of several elements (U, Th, Ra) and their isotopes (U-238, U-234,Th-232, Ra-226) to various aquatic organisms in the lake, using element-specific distribution coefficients for suspended particle and sediment. Results of chemical analyses of the water, sediment and biota were used for model validation. The model gives estimates of concentration factors for fish based on modelling rather on in situ measurement, which reduces the uncertainties for many radionuclides with scarce of data. Document available in abstract form only. (authors)

  18. A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction

    Science.gov (United States)

    Cho, S. Y.; Yetter, R. A.; Dryer, F. L.

    1992-01-01

    Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.

  19. Chemical and mechanical control of corrosion product transport

    Energy Technology Data Exchange (ETDEWEB)

    Hede Larsen, O.; Blum, R. [I/S Fynsvaerket, Faelleskemikerne, Odense (Denmark); Daucik, K. [I/S Skaerbaekvaerket, Faelleskemikerne, Fredericia (Denmark)

    1996-12-01

    The corrosion products formed in the condensate and feedwater system of once-through boilers are precipitated and deposited inside the evaporator tubes mainly in the burner zone at the highest heat flux. Depositions lead to increased oxidation rate and increased metal temperature of the evaporator tubes, hereby decreasing tube lifetime. This effect is more important in the new high efficiency USC boilers due to increased feedwater temperature and hence higher thermal load on the evaporator tubes. The only way to reduce the load on the evaporator tubes is to minimise corrosion product transport to the boiler. Two general methods for minimising corrosion product transport to the boiler have been evaluated through measurement campaigns for Fe in the water/steam cycle in supercritical boilers within the ELSAM area. One method is to reduce corrosion in the low temperature condensate system by changing conditioning mode from alkaline volatile treatment (AVT) to oxygenated treatment (OT). The other method is to filtrate part of the condensate with a mechanical filter at the deaerator. The results show, that both methods are effective at minimising Fe-transport to the boiler, but changing to OT has the highest effect and should always be used, whenever high purity condensate is maintained. Whether mechanical filtration also is required, depends on the boiler, specifically the load on the evaporator. A simplified calculation model for lifetime evaluation of evaporator tubes has been developed. This model has been used for evaluating the effect of corrosion product transport to the boiler on evaporator tube lifetime. Conventional supercritical boilers generally can achieve sufficient lifetime by AVT and even better by OT, whereas all measures to reduce Fe-content of feedwater, including OT and mechanical filtration, should be taken, to ensure sufficient lifetime for the new boilers with advanced steam data - 290 bar/580 deg. C and above. (au)

  20. Chemical equilibrium modeling of detonation

    Energy Technology Data Exchange (ETDEWEB)

    Fried, Laurence E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bastea, Sorin [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2010-05-19

    Energetic materials are unique for having a strong exothermic reactivity, which has made them desirable for both military and commercial applications. Energetic materials are commonly divided into high explosives, propellants, and pyrotechnics. We will focus on high explosive (HE) materials here, although there is a great deal of commonality between the classes of energetic materials. Furthermore the history of HE materials is long, their condensed-phase chemical properties are poorly understood.

  1. Optimal transportation networks models and theory

    CERN Document Server

    Bernot, Marc; Morel, Jean-Michel

    2009-01-01

    The transportation problem can be formalized as the problem of finding the optimal way to transport a given measure into another with the same mass. In contrast to the Monge-Kantorovitch problem, recent approaches model the branched structure of such supply networks as minima of an energy functional whose essential feature is to favour wide roads. Such a branched structure is observable in ground transportation networks, in draining and irrigation systems, in electrical power supply systems and in natural counterparts such as blood vessels or the branches of trees. These lectures provide mathematical proof of several existence, structure and regularity properties empirically observed in transportation networks. The link with previous discrete physical models of irrigation and erosion models in geomorphology and with discrete telecommunication and transportation models is discussed. It will be mathematically proven that the majority fit in the simple model sketched in this volume.

  2. Reactive Transport Modeling of the Yucca Mountain Site, Nevada

    International Nuclear Information System (INIS)

    The Yucca Mountain site has a dry climate and deep water table, with the repository located in the middle of an unsaturated zone approximately 600 m thick. Radionuclide transport processes from the repository to the water table are sensitive to the unsaturated zone flow field, as well as to sorption, matrix diffusion, radioactive decay, and colloid transport mechanisms. The unsaturated zone flow and transport models are calibrated against both physical and chemical data, including pneumatic pressure, liquid saturation, water potential, temperature, chloride, and calcite. The transport model predictions are further compared with testing specific to unsaturated zone transport: at Alcove 1 in the Exploratory Studies Facility (ESF), at Alcove 8 and Niche 3 of the ESF, and at the Busted Butte site. The models are applied to predict the breakthroughs at the water table for nonsorbing and sorbing radionuclides, with faults shown as the important paths for radionuclide transport. Daughter products of some important radionuclides, such as 239Pu and 241Am, have faster transport than the parents and must be considered in the unsaturated zone transport model. Colloid transport is significantly affected by colloid size, but only negligibly affected by lunetic declogging (reverse filtering) mechanisms. Unsaturated zone model uncertainties are discussed, including the sensitivity of breakthrough to the active fracture model parameter, as an example of uncertainties related to detailed flow characteristics and fracture-matrix interaction. It is expected that additional benefits from the unsaturated zone barrier for transport can be achieved by full implementation of the shadow zone concept immediately below the radionuclide release points in the waste emplacement drifts

  3. Heterogeneous Chemistry in Global Chemistry Transport Models

    Science.gov (United States)

    Stadtler, Scarlet; Simpson, David; Schultz, Martin; Bott, Andreas

    2016-04-01

    The impact of six tropospheric heterogeneous reactions on ozone and nitrogen species was studied using two chemical transport models EMEP MSC-W and ECHAM6-HAMMOZ. Since heterogeneous reactions depend on reactant concentrations (in this study these are N_2O_5, NO_3, NO_2, O_3, HNO_3, HO_2) and aerosol surface area S_a, the modeled surface area of both models was compared to a satellite product retrieving the surface area. This comparison shows a good agreement in global pattern and especially the capability of both models to capture the extreme aerosol loadings in East Asia. Further, the impact of the heterogeneous reactions was evaluated by the simulation of a reference run containing all heterogeneous reactions and several sensitivity runs. One reaction was turned off in each sensitivity run to compare it with the reference run. As previously shown, the analysis of the sensitivity runs shows that the globally most important heterogeneous reaction is the one of N_2O_5. Nevertheless, NO_2, NO_3, HNO3 and HO2 heterogeneous reactions gain relevance particular in East China due to presence of high NOx concentrations and high Sa in the same region. The heterogeneous reaction of O3 itself on dust is compared to the other heterogeneous reactions of minor relevance. Evaluation of the models with northern hemispheric ozone surface observations yields a better agreement of the models with observations when the heterogeneous reactions are incorporated. Impacts of emission changes on the importance of the heterogeneous chemistry will be discussed.

  4. Modeling of coupled geochemical and transport processes: An overview

    International Nuclear Information System (INIS)

    Early coupled models associated with fluid flow and solute transport have been limited by assumed conditions of constant temperature, fully saturated fluid flow, and constant pore fluid velocity. Developments including coupling of chemical reactions to variable fields of temperature and fluid flow have generated new requirements for experimental data. As the capabilities of coupled models expand, needs are created for experimental data to be used for both input and validation. 25 refs

  5. TREX: Spatially distributed model to assess watershed contaminant transport and fate

    International Nuclear Information System (INIS)

    Contaminant releases from upland areas can have adverse water quality and stream ecology impacts. TREX (Two-dimensional, Runoff, Erosion, and Export) is a spatially distributed, physically-based model to simulate chemical transport and fate at the watershed scale. TREX combines surface hydrology and sediment transport features from the CASC2D watershed model with chemical transport features from the WASP/IPX series of water quality models. In addition to surface runoff and sediment transport, TREX simulates: (1) chemical erosion, advection, and deposition; (2) chemical partitioning and phase distribution; and (3) chemical infiltration and redistribution. Floodplain interactions for water, sediment, and chemicals are also simulated. To demonstrate the potential for using TREX to simulate chemical transport at the watershed scale, a screening-level application was developed for the California Gulch watershed mine-waste site in Colorado. Runoff, sediment transport, and metals (Cu, Cd, Zn) transport were simulated for a calibration event and a validation event. The model reproduced measured peak flows, and times to peak at the watershed outlet and three internal locations. Simulated flow volumes were within approximately 10% of measured conditions. Model results were also generally within measured ranges of total suspended solid and metal concentrations. TREX is an appropriate tool for investigating multimedia environmental problems that involve water, soils, and chemical interactions in a spatially distributed manner within a watershed

  6. Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Zachara, John M.; Brantley, Susan L.; Chorover, Jon D.; Ewing, Robert P.; Kerisit, Sebastien N.; Liu, Chongxuan; Perfect, E.; Rother, Gernot; Stack, Andrew G.

    2016-03-16

    Internal pore domains exist within rocks, lithic fragments, subsurface sediments and soil aggregates. These domains, which we term internal domains in porous media (IDPM), contain a significant fraction of their porosity as nanopores, dominate the reactive surface area of diverse porous media types, and are important locations for chemical reactivity and hydrocarbon storage. Traditionally difficult to interrogate, advances in instrumentation and imaging methods are providing new insights on the physical structures and chemical attributes of IDPM. In this review we: discuss analytical methods to characterize IDPM, evaluate what has been learned about their size distributions, connectivity, and extended structures; determine whether they exhibit unique chemical reactivity; and assess potential for their inclusion in reactive transport models. Three key findings are noteworthy. 1) A combination of methods now allows complete characterization of the porosity spectrum of natural materials and its connectivity; while imaging microscopies are providing three dimensional representations of the interconnected pore network. 2) Chemical reactivity in pores <10 nm is expected to be different from micro and macropores, yet research performed to date is inconclusive on the nature, direction, and magnitude of effect. 3) Existing continuum reactive transport models treat IDPM as a sub-grid feature with average, empirical, scale-dependent parameters; and are not formulated to include detailed information on pore networks. Overall we find that IDPM are key features controlling hydrocarbon release from shales in hydrofracking systems, organic matter stabilization and recalcitrance in soil, weathering and soil formation, and long term inorganic and organic contaminant behavior in the vadose zone and groundwater. We conclude with an assessment of impactful research opportunities to advance understanding of IDPM, and to incorporate their important effects in reactive transport models

  7. A transport model for computer simulation of wildfires

    Energy Technology Data Exchange (ETDEWEB)

    Linn, R. [Los Alamos National Lab., NM (United States)

    1997-12-31

    Realistic self-determining simulation of wildfires is a difficult task because of a large variety of important length scales (including scales on the size of twigs or grass and the size of large trees), imperfect data, complex fluid mechanics and heat transfer, and very complicated chemical reactions. The author uses a transport approach to produce a model that exhibits a self-determining propagation rate. The transport approach allows him to represent a large number of environments such as those with nonhomogeneous vegetation and terrain. He accounts for the microscopic details of a fire with macroscopic resolution by dividing quantities into mean and fluctuating parts similar to what is done in traditional turbulence modeling. These divided quantities include fuel, wind, gas concentrations, and temperature. Reaction rates are limited by the mixing process and not the chemical kinetics. The author has developed a model that includes the transport of multiple gas species, such as oxygen and volatile hydrocarbons, and tracks the depletion of various fuels and other stationary solids and liquids. From this model he develops a simplified local burning model with which he performs a number of simulations that demonstrate that he is able to capture the important physics with the transport approach. With this simplified model he is able to pick up the essence of wildfire propagation, including such features as acceleration when transitioning to upsloping terrain, deceleration of fire fronts when they reach downslopes, and crowning in the presence of high winds.

  8. Coupled models in porous media: reactive transport and fractures

    International Nuclear Information System (INIS)

    This thesis deals with numerical simulation of coupled models for flow and transport in porous media. We present a new method for coupling chemical reactions and transport by using a Newton-Krylov method, and we also present a model of flow in fractured media, based on a domain decomposition method that takes into account the case of intersecting fractures. This study is composed of three parts: the first part contains an analysis, and implementation, of various numerical methods for discretizing advection-diffusion problems, in particular by using operator splitting methods. The second part is concerned with a fully coupled method for modeling transport and chemistry problems. The coupled transport-chemistry model is described, after discretization in time, by a system of nonlinear equations. The size of the system, namely the number of grid points times the number a chemical species, precludes a direct solution of the linear system. To alleviate this difficulty, we solve the system by a Newton-Krylov method, so as to avoid forming and factoring the Jacobian matrix. In the last part, we present a model of flow in 3D for intersecting fractures, by using a domain decomposition method. The fractures are treated as interfaces between sub-domains. We show existence and uniqueness of the solution, and we validate the model by numerical tests. (author)

  9. Optical, physical and chemical properties of transported African mineral dust aerosols in the Mediterranean region

    Science.gov (United States)

    Denjean, Cyrielle; Di Biagio, Claudia; Chevaillier, Servanne; Gaimoz, Cécile; Grand, Noel; Loisil, Rodrigue; Triquet, Sylvain; Zapf, Pascal; Roberts, Greg; Bourrianne, Thierry; Torres, Benjamin; Blarel, Luc; Sellegri, Karine; Freney, Evelyn; Schwarzenbock, Alfons; Ravetta, François; Laurent, Benoit; Mallet, Marc; Formenti, Paola

    2014-05-01

    The transport of mineral dust aerosols is a global phenomenon with strong climate implications. Depending on the travel distance over source regions, the atmospheric conditions and the residence time in the atmosphere, various transformation processes (size-selective sedimentation, mixing, condensation of gaseous species, and weathering) can modify the physical and chemical properties of mineral dust, which, in turn, can change the dust's optical properties. The model predictions of the radiative effect by mineral dust still suffer of the lack of certainty of these properties, and their temporal evolution with transport time. Within the frame of the ChArMex project (Chemistry-Aerosol Mediterranean experiment, http://charmex.lsce.ipsl.fr/), two intensive airborne campaigns (TRAQA, TRansport and Air QuAlity, 18 June - 11 July 2012, and ADRIMED, Aerosol Direct Radiative Impact in the regional climate in the MEDiterranean region, 06 June - 08 July 2013) have been performed over the Central and Western Mediterranean, one of the two major transport pathways of African mineral dust. In this study we have set up a systematic strategy to determine the optical, physical and optical properties of mineral dust to be compared to an equivalent dataset for dust close to source regions in Africa. This study is based on airborne observations onboard the SAFIRE ATR-42 aircraft, equipped with state of the art in situ instrumentation to measure the particle scattering and backscattering coefficients (nephelometer at 450, 550, and 700 nm), the absorption coefficient (PSAP at 467, 530, and 660 nm), the extinction coefficient (CAPS at 530 nm), the aerosol optical depth (PLASMA at 340 to 1640 nm), the size distribution in the extended range 40 nm - 30 µm by the combination of different particle counters (SMPS, USHAS, FSSP, GRIMM) and the chemical composition obtained by filter sampling. The chemistry and transport model CHIMERE-Dust have been used to classify the air masses according to

  10. Atmospheric Transport During the Transport and Chemical Evolution over the Pacific TRACE-P Experiment

    Science.gov (United States)

    Fuelberg, Henry E.; Kiley, C. M.; Hannan, J. R.; Westberg, D. J.; Avery, M. A.; Newell, R. E.

    2003-01-01

    Atmospheric transport over the Pacific Basin is described during NASA's Transport and Chemical Evolution Over the Pacific Experiment (TRACE-P) that was conducted between February - April 2001. The mission included extensive chemical sampling from two aircraft based primarily in Hong Kong and Yokota Air Base, Japan. Meteorological conditions during TRACE-P changed rapidly due to the seasonal winter/spring transition and the decay of prolonged ENSO cold phase (La Nina) conditions. To document these changes, TRACE-P was divided into two halves, and mean flow patterns during each half are presented and discussed. Important circulation features are the semi-permanent Siberian anticyclone and transient middle latitude cyclones that form near eastern Asia and then move eastward over the northern Pacific. Five-day backward trajectories from the various flight tracks show that air sampled by the aircraft had been transported from a variety of locations. Some parcels remained over the tropical western North Pacific during the entire period, while other important origins were Southeast Asia, Africa, and central Asia. Patterns of satellite-derived precipitation and lightning are described. TRACE-P occurs during a neutral to weak La Nina period of relatively cold sea surface temperatures in the tropical Pacific. Compared to climatology, the TRACE-P period exhibits deep convection located west of its typical position; however, tropospheric flow patterns do not exhibit a strong La Nina signal. Circulation patterns during TRACE-P are found to be generally similar to those during NASA's PEM WEST-B mission that occurred in the same region during February - March 1994.

  11. Chemical Evolution models of Local Group galaxies

    OpenAIRE

    Tosi., M

    2003-01-01

    Status quo and perspectives of standard chemical evolution models of Local Group galaxies are summarized, discussing what we have learnt from them, what we know we have not learnt yet, and what I think we will learn in the near future. It is described how Galactic chemical evolution models have helped showing that: i) stringent constraints on primordial nucleosynthesis can be derived from the observed Galactic abundances of the light elements, ii) the Milky Way has been accreting external gas...

  12. NATO Advanced Study Institute on Chemical Transport in Melasomatic Processes

    CERN Document Server

    1987-01-01

    As indicated on the title page, this book is an outgrowth of the NATO Advanced Study Institute (ASI) on Chemical Transport in Metasomatic Processes, which was held in Greece, June 3-16, 1985. The ASI consisted of five days of invited lectures, poster sessions, and discussion at the Club Poseidon near Loutraki, Corinthia, followed by a two-day field trip in Corinthia and Attica. The second week of the ASI consisted of an excursion aboard M/S Zeus, M/Y Dimitrios II, and the M/S Irini to four of the Cycladic Islands to visit, study, and sample outstanding exposures of metasomatic activity on Syros, Siphnos, Seriphos, and Naxos. Nine­ teen invited lectures and 10 session chairmen/discussion leaders participated in the ASI, which was attended by a total of 92 professional scientists and graduate stu­ dents from 15 countries. Seventeen of the invited lectures and the Field Excursion Guide are included in this volume, together with 10 papers and six abstracts representing contributed poster sessions. Although more...

  13. DNA Charge Transport: from Chemical Principles to the Cell.

    Science.gov (United States)

    Arnold, Anna R; Grodick, Michael A; Barton, Jacqueline K

    2016-01-21

    The DNA double helix has captured the imagination of many, bringing it to the forefront of biological research. DNA has unique features that extend our interest into areas of chemistry, physics, material science, and engineering. Our laboratory has focused on studies of DNA charge transport (CT), wherein charges can efficiently travel long molecular distances through the DNA helix while maintaining an exquisite sensitivity to base pair π-stacking. Because DNA CT chemistry reports on the integrity of the DNA duplex, this property may be exploited to develop electrochemical devices to detect DNA lesions and DNA-binding proteins. Furthermore, studies now indicate that DNA CT may also be used in the cell by, for example, DNA repair proteins, as a cellular diagnostic, in order to scan the genome to localize efficiently to damage sites. In this review, we describe this evolution of DNA CT chemistry from the discovery of fundamental chemical principles to applications in diagnostic strategies and possible roles in biology. PMID:26933744

  14. Polar auxin transport: models and mechanisms

    NARCIS (Netherlands)

    Berkel, van K.; Boer, de R.J.; Scheres, B.; Tusscher, ten K.

    2013-01-01

    Spatial patterns of the hormone auxin are important drivers of plant development. The observed feedback between the active, directed transport that generates auxin patterns and the auxin distribution that influences transport orientation has rendered this a popular subject for modelling studies. Her

  15. Chemical and statistical soot modeling

    OpenAIRE

    Blanquart, Guillaume

    2008-01-01

    The combustion of petroleum based fuels like kerosene, gasoline, or diesel leads to the formation of several kind of pollutants. Among them, soot particles are particularly bad for their severe consequences on human health. Over the past decades, strict regulations have been placed on car and aircraft engines in order to limit these particulate matter emissions. Designing low emission engines requires the use of predictive soot models which can be applied to the combustion of real fuels. ...

  16. Modeling of transport in the two-dimensional atmospheric transport and kinetics codes SPHERNEW and TRACER

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, A.

    1976-07-23

    The report describes how transport by the wind is modeled in the 2-D atmospheric transport and chemical kinetics codes SPHERNEW and TRACER. The description includes the equations for transport by a specified velocity field, the eddy diffusion approximation for short-term fluctuations in the velocity, other simplifying approximations, the geometric grid, the difference equations, and the coefficient matrix of the grid. The assumption of a constant vertical density distribution was used to derive mass-consistent forms of the difference equations. These forms eliminate the instabilities and unrealistic solutions associated with specified wind fields which are not exactly mass-consistent. An option is allowed for variable weighting between central (second-order) and upstream (first-order) forms of the spatial differencing of the advection terms, to modulate phase and amplitude errors in the advection model.

  17. Concept Layout Model of Transportation Terminals

    Directory of Open Access Journals (Sweden)

    Li-ya Yao

    2012-01-01

    Full Text Available Transportation terminal is the key node in transport systems. Efficient terminals can improve operation of passenger transportation networks, adjust the layout of public transportation networks, provide a passenger guidance system, and regulate the development of commercial forms, as well as optimize the assembly and distribution of modern logistic modes, among others. This study aims to clarify the relationship between the function and the structure of transportation terminals and establish the function layout design. The mapping mechanism of demand, function, and structure was analyzed, and a quantitative relationship between function and structure was obtained from a design perspective. Passenger demand and terminal structure were decomposed into several demand units and structural elements following the principle of reverse engineering. The relationship maps between these two kinds of elements were then analyzed. Function-oriented concept layout model of transportation terminals was established using the previous method. Thus, a technique in planning and design of transportation structures was proposed. Meaningful results were obtained from the optimization of transportation terminal facilities, which guide the design of the functional layout of transportation terminals and improve the development of urban passenger transportation systems.

  18. Highway and interline transportation routing models

    International Nuclear Information System (INIS)

    The potential impacts associated with the transportation of hazardous materials are important issues to shippers, carriers, and the general public. Since transportation routes are a central characteristic in most of these issues, the prediction of likely routes is the first step toward the resolution of these issues. In addition, US Department of Transportation requirements (HM-164) mandate specific routes for shipments of highway controlled quantities of radioactive materials. In response to these needs, two routing models have been developed at Oak Ridge National Laboratory under the sponsorship of the U.S. Department of Energy (DOE). These models have been designated by DOE's Office of Environmental Restoration and Waste Management, Transportation Management Division (DOE/EM) as the official DOE routing models. Both models, HIGHWAY and INTERLINE, are described

  19. Mathematical modeling plasma transport in tokamaks

    International Nuclear Information System (INIS)

    In this work, the author applied a systematic calibration, validation and application procedure based on the methodology of mathematical modeling to international thermonuclear experimental reactor (ITER) ignition studies. The multi-mode plasma transport model used here includes a linear combination of drift wave branch and ballooning branch instabilities with two a priori uncertain constants to account for anomalous plasma transport in tokamaks. A Bayesian parameter estimation method is used including experimental calibration error/model offsets and error bar rescaling factors to determine the two uncertain constants in the transport model with quantitative confidence level estimates for the calibrated parameters, which gives two saturation levels of instabilities. This method is first tested using a gyroBohm multi-mode transport model with a pair of DIII-D discharge experimental data, and then applied to calibrating a nominal multi-mode transport model against a broad database using twelve discharges from seven different tokamaks. The calibrated transport model is then validated on five discharges from JT-60 with no adjustable constants. The results are in a good agreement with experimental data. Finally, the resulting class of multi-mode tokamak plasma transport models is applied to the transport analysis of the ignition probability in a next generation machine, ITER. A reference simulation of basic ITER engineering design activity (EDA) parameters shows that a self-sustained thermonuclear burn with 1.5 GW output power can be achieved provided that impurity control makes radiative losses sufficiently small at an average plasma density of 1.2 X 1020/m3 with 50 MW auxiliary heating. The ignition probability of ITER for the EDA parameters, can be formally as high as 99.9% in the present context. The same probability for concept design activity (CDA) parameters of ITER, which has smaller size and lower current, is only 62.6%

  20. Hybrid models of transport in crowded environments

    OpenAIRE

    Battiato, Ilenia

    2010-01-01

    This dissertation deals with multi-scale, multi-physics descriptions of flow and transport in crowded environments forming porous media. Such phenomena can be described by employing either pore-scale or continuum-scale (Darcy- scale) models. Continuum-scale formulations are largely phenomenological, but often provide accurate and efficient representations of flow and transport. In the first part of the dissertation, we employ such a model to describe fluid flow through carbon nanotube (CNT) f...

  1. 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.

  2. 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

  3. SITE-94. Chemical and physical transport parameters for SITE-94

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Karin [Chalmers Univ. of Technology, Goeteborg (Sweden). Technical Environmental Planning

    1996-02-01

    Important parameters are the interactions of radionuclides with solid surfaces, parameters describing the geometrical conditions like porosity, data on water composition (ionic strength, pH, redox conditions, complex formers etc) and data on the solids that may be of importance to the water and radionuclide chemistry. In this report some of these data of relevance for the Aespoe site are discussed. Based on a literature survey, sorption data as well as values for some other parameters have been selected for rock, fracture fillings and bentonite relevant to the chemical conditions in and around a repository at Aespoe. A comparison to data used for earlier, site-specific as well as general, safety assessments of underground repositories has been performed. The data are recommendations for modelling of radionuclide release from a hypothetical high level waste repository at Aespoe. Since the data to a large extent are not based on experimental measurements, more accurate predictions may be expected if more experimental data are available. Before such studies are performed for a specific site, a variational analysis in order to evaluate the importance of the single parameters is recommended. After such a study, the key parameters may be investigated in detail and the modelling can be expected to be more accurate what concerns influence of single parameters. However, the uncertainty in conceptual areas like how to model accurately the long term hydrology of the site etc still remains. 32 refs.

  4. Chemically- and mechanically-mediated influences on the transport and mechanical characteristics of rock fractures

    Energy Technology Data Exchange (ETDEWEB)

    Min, K.-B.; Rutqvist, J.; Elsworth, D.

    2009-02-01

    A model is presented to represent changes in the mechanical and transport characteristics of fractured rock that result from coupled mechanical and chemical effects. The specific influence is the elevation of dissolution rates on contacting asperities, which results in a stress- and temperature-dependent permanent closure. A model representing this pressure-dissolution-like behavior is adapted to define the threshold and resulting response in terms of fundamental thermodynamic properties of a contacting fracture. These relations are incorporated in a stress-stiffening model of fracture closure to define the stress- and temperature-dependency of aperture loss and behavior during stress and temperature cycling. These models compare well with laboratory and field experiments, representing both decoupled isobaric and isothermal responses. The model was applied to explore the impact of these responses on heated structures in rock. The result showed a reduction in ultimate induced stresses over the case where chemical effects were not incorporated, with permanent reduction in final stresses after cooling to ambient conditions. Similarly, permeabilities may be lower than they were in the case where chemical effects were not considered, with a net reduction apparent even after cooling to ambient temperature. These heretofore-neglected effects may have a correspondingly significant impact on the performance of heated structures in rock, such as repositories for the containment of radioactive wastes.

  5. Uncertainty associated with selected environmental transport models

    International Nuclear Information System (INIS)

    A description is given of the capabilities of several models to predict accurately either pollutant concentrations in environmental media or radiological dose to human organs. The models are discussed in three sections: aquatic or surface water transport models, atmospheric transport models, and terrestrial and aquatic food chain models. Using data published primarily by model users, model predictions are compared to observations. This procedure is infeasible for food chain models and, therefore, the uncertainty embodied in the models input parameters, rather than the model output, is estimated. Aquatic transport models are divided into one-dimensional, longitudinal-vertical, and longitudinal-horizontal models. Several conclusions were made about the ability of the Gaussian plume atmospheric dispersion model to predict accurately downwind air concentrations from releases under several sets of conditions. It is concluded that no validation study has been conducted to test the predictions of either aquatic or terrestrial food chain models. Using the aquatic pathway from water to fish to an adult for 137Cs as an example, a 95% one-tailed confidence limit interval for the predicted exposure is calculated by examining the distributions of the input parameters. Such an interval is found to be 16 times the value of the median exposure. A similar one-tailed limit for the air-grass-cow-milk-thyroid for 131I and infants was 5.6 times the median dose. Of the three model types discussed in this report,the aquatic transport models appear to do the best job of predicting observed concentrations. However, this conclusion is based on many fewer aquatic validation data than were availaable for atmospheric model validation

  6. Principles and practice of reactive transport modeling

    International Nuclear Information System (INIS)

    This paper presents a review of the principles underlying a continuum formulation of reactive transport in a porous medium. Partial differential equations representing conservation of mass are derived for transport by advection, diffusion, and electrochemical migration combined with chemical reaction of aqueous species and solids. Several examples are presented to illustrate the general theory. These include weathering along a narrow crevice, electrochemical migration in a dilute NaCl solution, secondary pyrite formation mediated through intermediate sulfur oxidation states, and a description of a uranium roll-front deposit. Numerical techniques which take advantage of the quasi-stationary state approximation, based on the much longer time scale involved in mineral alteration compared to that characterizing changes in the aqueous phase, permit solving the reactive transport equations over geologic time scales

  7. Modeling of collisional transport in ergodic region

    International Nuclear Information System (INIS)

    In recent tokamak experiments it is found that so-called stochastic diffusion theory based on the 'field line diffusion' overestimates the radial energy transport in collisionless edge plasma affected by resonant magnetic perturbations, though the perturbations induce chaotic behavior of the field lines. These results imply that the conventional modeling of the edge transport should be reconsidered for covering the range from lower to higher collisionalities. It is required to construct the modeling extracting information contributing to the transport in macro-scale from kinetic motions in micro-scale. A simulation study of collisional transport in the ergodic region is attempted for estimating the transport coefficients according to the modeling. By using a drift kinetic equation solver without the assumption of nested flux surfaces (the KEATS code), it is possible to execute the estimation. In this paper, we report the modeling constructed from the viewpoint of stochastic approach and the simulation study of the ion transport in the ergodic region under the assumption of neglecting effects of an electric field and neutrals. (author)

  8. Transport modelling to study ICRH with internal transport barriers

    International Nuclear Information System (INIS)

    Certain conditions in an auxiliary heated tokamak fusion plasma can give rise to a so called Internal Transport Barrier (ITB). Inside the radius of the barrier heat diffusion is greatly reduced. A much higher plasma temperature and core energy confinement time than normal can therefore be reached. An increased core temperature and corresponding temperature gradient can however affect the auxiliary power deposition profiles. This can reduce the amount of power deposited inside the ITB, which in turn reduces the achievable temperature. To investigate how the appearance of an ITB affects the auxiliary heating, especially Ion Cyclotron Resonance Heating (ICRH), a one-dimensional heat transport code has been developed. It uses a semi-empirical diffusivity model and calculates the evolution of the temperature profiles by means of Finite Element Methods. By iteratively taking power deposition profiles from an ICRH code and feeding temperature profiles back, the effect of the ITB on the ICRH can be established

  9. Transport properties site descriptive model. Guidelines for evaluation and modelling

    International Nuclear Information System (INIS)

    This report describes a strategy for the development of Transport Properties Site Descriptive Models within the SKB Site Investigation programme. Similar reports have been produced for the other disciplines in the site descriptive modelling (Geology, Hydrogeology, Hydrogeochemistry, Rock mechanics, Thermal properties, and Surface ecosystems). These reports are intended to guide the site descriptive modelling, but also to provide the authorities with an overview of modelling work that will be performed. The site descriptive modelling of transport properties is presented in this report and in the associated 'Strategy for the use of laboratory methods in the site investigations programme for the transport properties of the rock', which describes laboratory measurements and data evaluations. Specifically, the objectives of the present report are to: Present a description that gives an overview of the strategy for developing Site Descriptive Models, and which sets the transport modelling into this general context. Provide a structure for developing Transport Properties Site Descriptive Models that facilitates efficient modelling and comparisons between different sites. Provide guidelines on specific modelling issues where methodological consistency is judged to be of special importance, or where there is no general consensus on the modelling approach. The objectives of the site descriptive modelling process and the resulting Transport Properties Site Descriptive Models are to: Provide transport parameters for Safety Assessment. Describe the geoscientific basis for the transport model, including the qualitative and quantitative data that are of importance for the assessment of uncertainties and confidence in the transport description, and for the understanding of the processes at the sites. Provide transport parameters for use within other discipline-specific programmes. Contribute to the integrated evaluation of the investigated sites. The site descriptive modelling of

  10. Coupling of Groundwater Transport and Plant Uptake Models

    DEFF Research Database (Denmark)

    Rein, Arno; Bauer-Gottwein, Peter; Trapp, Stefan

    2010-01-01

    environmental systems at different scale. Feedback mechanisms between plants and hydrological systems can play an important role, however having received little attention to date. Here, a new model concept for dynamic plant uptake models applying analytical matrix solutions is presented, which can be coupled to......Plants significantly influence contaminant transport and fate. Important processes are uptake of soil and groundwater contaminants, as well as biodegradation in plants and their root zones. Models for the prediction of chemical uptake into plants are required for the setup of mass balances in...

  11. NUMERICAL MODELING OF HEAVY METAL POLLUTANT TRANSPORT-TRANSFORMATION IN FLUVIAL RIVERS:A REVIEW

    Institute of Scientific and Technical Information of China (English)

    S. L. HUANG; Z. H. WAN; P. SMITH

    2007-01-01

    A detailed discussion of existing three kinds of mathematical models of heavy metal pollutant transport-transformation in fluvial rivers is presented, with an emphasis on the mathematical model of heavy metal pollutant transport-transformation dynamics. The imperfection of two kinds of mathematical models, that is, mathematical model of chemical thermodynamic equilibrium and that of chemical reaction kinetics, and the shortcoming of existing mathematical models of heavy metal pollutant transport-transformation dynamics are pointed out. Furthermore, the structure of mathematical model of heavy metal pollutant transport-transformation dynamics in fluvial rivers is suggested. Equations in the mathematical model of heavy metal pollutant transport-transformation dynamics in fluvial rivers will be discussed in the following paper.

  12. Can clouds enhance long-range transport of low volatile, ionizable and surface-active chemicals?

    DEFF Research Database (Denmark)

    Franco, Antonio; Trapp, Stefan

    2011-01-01

    potential of non-volatile substances. The liquid water content of clouds and the high specific surface of frozen or liquid cloud droplets can significantly contribute to the total activity capacity (i.e. the capacity to sorb chemicals) of the atmosphere for non-volatile, ionizable and surface active...... volatile or ionizable chemicals to investigate the potential of clouds to enhance the atmospheric transport potential. Probability density functions were derived for input substance properties and environmental parameters to quantify uncertainty and variability and probabilistic simulations at steady state...... were run for a constant emission to the atmospheric boundary layer to identify key model inputs. The degradation rate, the duration of dry and wet periods and the parameters describing air-water bulk partitioning (KAW and T) and ionization (pKa and pH) determine the residence time in the ABL. In the...

  13. The study of thermodynamic properties and transport properties of multicomponent systems with chemical reactions

    Directory of Open Access Journals (Sweden)

    Samujlov E.

    2013-04-01

    Full Text Available In case of system with chemical reaction the most important properties are heat conductivity and heat capacity. In this work we have considered the equation for estimate the component of these properties caused by chemical reaction and ionization processes. We have evaluated the contribution of this part in heat conductivity and heat capacity too. At the high temperatures contribution in heat conductivity from ionization begins to play an important role. We have created a model, which describe partial and full ionization of gases and gas mixtures. In addition, in this work we present the comparison of our result with experimental data and data from numerical simulation. We was used the data about transport properties of middle composition of Russian coals and the data of thermophysical properties of natural gas for comparison.

  14. Uncertainty calculation in transport models and forecasts

    DEFF Research Database (Denmark)

    Manzo, Stefano; Prato, Carlo Giacomo

    Transport projects and policy evaluations are often based on transport model output, i.e. traffic flows and derived effects. However, literature has shown that there is often a considerable difference between forecasted and observed traffic flows. This difference causes misallocation of (public...... represent the complex system in a deterministic way. By modelling complex systems, transport models are subject to uncertainty. The main consequence of such uncertainty is that point estimates of modelled traffic flows, and their derived measures, only represent one of the possible outputs generated by the...... refer to short, mid-distance road types potentially hosting commuting traffic. Any assessment of projects potentially affecting traffic flow on those links should then take into consideration this sensitivity and integrate uncertainty analysis in the decision process. The second paper analysed the...

  15. Activity transport models for PWR primary circuits

    International Nuclear Information System (INIS)

    The corrosion products activated in the primary circuit form a major source of occupational radiation dose in the PWR reactors. Transport of corrosion activity is a complex process including chemistry, reactor physics, thermodynamics and hydrodynamics. All the mechanisms involved are not known and there is no comprehensive theory for the process, so experimental test loops and plant data are very important in research efforts. Several activity transport modelling attempts have been made to improve the water chemistry control and to minimise corrosion in PWR's. In this research report some of these models are reviewed with special emphasis on models designed for Soviet VVER type reactors. (51 refs., 16 figs., 4 tabs.)

  16. Modeling of titration experiments by a reactive transport model

    Institute of Scientific and Technical Information of China (English)

    Ma Hongyun; Samper Javier; Xin Xin

    2011-01-01

    Acid mine drainage (AMD) is commonly treated by neutralization with alkaline substances. This treatment is supported by titration experiments that illustrate the buffering mechanisms and estimate the base neutralization capacity (BNC) of the AMD. Detailed explanation of titration curves requires modeling with a hydro-chemical model. In this study the titration curves of water samples from the drainage of the As Pontes mine and the corresponding dumps have been investigated and six buffers are selected by analyzing those curves. Titration curves have been simulated by a reactive transport model to discover the detailed buffering mechanisms. These simulations show seven regions involving different buffering mechanism. The BNC is primarily from buffers of dissolved Fe, Al and hydrogen sulfate. The BNC can be approximated by: BNC = 3(CFe + CAl) + 0.05Csulfate, where the units are mol/L. The BNC of the sample from the mine is 9.25 × 10-3 mol/L and that of the dumps sample is 1.28 × 10-2 mol/L.

  17. Modelling of Transport Projects Uncertainties

    DEFF Research Database (Denmark)

    Salling, Kim Bang; Leleur, Steen

    2012-01-01

    investment costs, with a quantitative risk analysis based on Monte Carlo simulation and to make use of a set of exploratory scenarios. The analysis is carried out by using the CBA-DK model representing the Danish standard approach to socio-economic cost-benefit analysis. Specifically, the paper proposes to...... supplement Optimism Bias and the associated Reference Class Forecasting (RCF) technique with a new technique that makes use of a scenario-grid. We tentatively introduce and refer to this as Reference Scenario Forecasting (RSF). The final RSF output from the CBA-DK model consists of a set of scenario...

  18. Modelling of Transport Projects Uncertainties

    DEFF Research Database (Denmark)

    Salling, Kim Bang; Leleur, Steen

    investment costs, with a quantitative risk analysis based on Monte Carlo simulation and to make use of a set of exploratory scenarios. The analysis is carried out by using the CBA-DK model representing the Danish standard approach to socio-economic cost-benefit analysis. Specifically, the paper proposes to...... supplement Optimism Bias and the associated Reference Class Forecasting (RCF) technique with a new technique that makes use of a scenario-grid. We tentatively introduce and refer to this as Reference Scenario Forecasting (RSF). The final RSF output from the CBA-DK model consists of a set of scenario...

  19. 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.

  20. A Sediment Transport Model for Sewers

    DEFF Research Database (Denmark)

    Mark, Ole; Larsson, Johan; Larsen, Torben

    1993-01-01

    This paper describes a mathematical model for transport processes in sewers. The model consists of three sub models, a surface model for the description of the buildup and the washoff of sediment particles from the surface area, a morphological model and an advection-dispersion model. The model i...... being developed as a part of a study being carried out at the University of Aalborg, Denmark and VBB VIAK, Sweden. The project is funded by the Swedish Water and Waste Water Works Association and the Nordic Industrial Foundation....

  1. Congestion Effects in Transport Modelling and Forecasting

    OpenAIRE

    West, Jens

    2015-01-01

    Transport investments and policies are increasingly turned towards dealing with transport congestion rather than with shortening the potential free flow travel time. However, appraisal methodologies for projects meant to reduce congestion are relatively less well developed compared to methodologies for projects aiming to reduce travel times. Static assignment models are for instance incapable of predicting the build-up and dissipation of traffic queues and capturing the experienced crowding c...

  2. MODELLING PRODUCTIONS AND ATTRACTIONS OF FREIGHT TRANSPORT

    OpenAIRE

    Zibelnik, Klemen

    2011-01-01

    This diploma thesis addresses the theoretical bases of the regression analysis, identifies the data necessary for the performance of the analysis and modelling of productions and freight transport attractions and examines dependence of European states’ export and import respectively on socio-economic indicators of the states. The focus was limited to the EU Member States and candidate countries for the entry into the EU as well as the available railway and road transport data a...

  3. Radionuclide Transport Models Under Ambient Conditions

    International Nuclear Information System (INIS)

    The purpose of Revision 00 of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada

  4. Radionuclide Transport Models Under Ambient Conditions

    Energy Technology Data Exchange (ETDEWEB)

    G. Moridis; Q. Hu

    2001-12-20

    The purpose of Revision 00 of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada.

  5. Prediction of multi-component radioactive waste migration in clay barrier via coupled solute transport and chemical equilibrium speciation

    International Nuclear Information System (INIS)

    Risk assessment of radioactive waste sites require an accurate prediction of geochemical interactions during transport. The prediction of the long-term leaching behaviour of radioactive substances is an increasingly important issue as awareness of the potential future pollution risks associated with management of such wastes grows. An adequate understanding of the numerous and complex processes which may act to retard or mobilise radioactive contaminants along the transport pathway form the repository to the biosphere is necessary. Modelling of the physicochemical processes which take place between the radioactive substances and soil is an invaluable tool as it is often not possible to conduct experiments over sufficiently long time scales in order to observe the long term leaching behaviour of wastes. A COupled Solute Transport and CHemical Equilibrium SPeciation (COSTCHESP) model has been developed. The model has the capability for simulating transport of multiple components of radioactive substances, thermodynamically reacting chemical, through the clay barrier systems. It consists of two main modules, a finite difference transport module (COST), and an equilibrium geochemistry module (CHESP) which is modified version of MINTEQA2. This linearizes the coupling between the physical and chemical processes and leads to a simple and efficient model to simulate the simultaneous processes of advective-dispersive transport (advection; diffusion, osmotic and ion restriction effect) and geochemical reactions (complexation, exchange, precipitation, adsorption and desorption) under different temperature and pressure. The model will lead to proper identification of the form of specific ions ( i.e., adsorbed and precipitated on solid, and available in solution). The proposed model has been simulated for the transport of strontium through compacted bentonite in a multi-component solution at two different temperature. (author)

  6. Chemical uncertainties in modeling hot Jupiters atmospheres

    Science.gov (United States)

    Hebrard, Eric; Domagal-Goldman, Shawn

    2015-11-01

    Most predictions and interpretations of observations in beyond our Solar System have occurred through the use of 1D photo-thermo-chemical models. Their predicted atmospheric compositions are highly dependent on model parameters. Chemical reactions are based on empirical parameters that must be known at temperatures ranging from 100 K to above 2500 K and at pressures from millibars to hundreds of bars. Obtained from experiments, calculations and educated-guessed estimations, these parameters are always evaluated with substantial uncertainties. However, although of practical use, few models of exoplanetary atmospheres have considered these underlying chemical uncertainties and their consequences. Recent progress has been made recently that allow us to (1) evaluate the accuracy and precision of 1D models of planetary atmospheres, with quantifiable uncertainties on their predictions for the atmospheric composition and associated spectral features, (2) identify the ‘key parameters’ that contribute the most to the models predictivity and should therefore require further experimental or theoretical analysis, (3) reduce and optimize complex chemical networks for their inclusion in multidimensional atmospheric models.First, a global sampling approach based on low discrepancy sequences has been applied in order to propose error bars on simulations of the atmospheres HD 209458b and HD 189733b, using a detailed kinetic model derived from applied combustion models that was methodically validated over a range of temperatures and pressures typical for these hot Jupiters. A two-parameters temperature-dependent uncertainty factor has been assigned to each considered rate constant. Second, a global sensitivity approach based on high dimensional model representations (HDMR) has been applied in order to identify those reactions which make the largest contributions to the overall uncertainty of the simulated results. The HDMR analysis has been restricted to the most important

  7. In-Space Chemical Propulsion System Model

    Science.gov (United States)

    Byers, David C.; Woodcock, Gordon; Benfield, Michael P. J.

    2004-01-01

    Multiple, new technologies for chemical systems are becoming available and include high temperature rockets, very light propellant tanks and structures, new bipropellant and monopropellant options, lower mass propellant control components, and zero boil off subsystems. Such technologies offer promise of increasing the performance of in-space chemical propulsion for energetic space missions. A mass model for pressure-fed, Earth and space-storable, advanced chemical propulsion systems (ACPS) was developed in support of the NASA MSFC In-Space Propulsion Program. Data from flight systems and studies defined baseline system architectures and subsystems and analyses were formulated for parametric scaling relationships for all ACPS subsystem. The paper will first provide summary descriptions of the approaches used for the systems and the subsystems and then present selected analyses to illustrate use of the model for missions with characteristics of current interest.

  8. 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

  9. New trajectory driven aerosol and chemical process model: chemical and aerosol Lagrangian model (CALM

    Directory of Open Access Journals (Sweden)

    P. Tunved

    2010-06-01

    Full Text Available A new Chemical and Aerosol Lagrangian Model (CALM have 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 while transport from clean areas takes place. 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

  10. Modelling Chemical Reasoning to Predict Reactions

    CERN Document Server

    Segler, Marwin H S

    2016-01-01

    The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which 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. We show that our 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 ac...

  11. Large scale modeling of the transport, the chemical transformation and the mass budget of the sulfur emitted during the eruption of April 2007 by the Piton de la Fournaise

    OpenAIRE

    P. Tulet; N. Villeneuve

    2010-01-01

    During April 2007, the Piton de la Fournaise volcano, La Réunion island, entered in its bigger eruption registered at least one century. Due to the absence of rapid captor in the vicinity of the volcano, the estimation of the degassing during the paroxysmal phase of the event has not been estimated. A modeling study that uses the mesoscale chemical model MesoNH-C, the spatial observation from the OMI sensor and the CALIOP spacelidar, have simulated the global mass of SO2

  12. Chemical and Hydrodynamical Models of Cometary Comae

    Science.gov (United States)

    Charnley, Steven

    2012-01-01

    Multi-fluid modelling of the outflowing gases which sublimate from cometary nuclei as they approach the Sun is necessary for understanding the important physical and chemical processes occurring in this complex plasma. Coma chemistry models can be employed to interpret observational data and to ultimately determine chemical composition and structure of the nuclear ices and dust. We describe a combined chemical and hydrodynamical model [1] in which differential equations for the chemical abundances and the energy balance are solved as a function of distance from the cometary nucleus. The presence of negative ions (anions) in cometary comae is known from Giotto mass spectrometry of 1P/Halley. The anions O(-), OH(-), C(-), CH(-) and CN(-) have been detected, as well as unidentified anions with masses 22-65 and 85-110 amu [2]. Organic molecular anions such as C4H(-) and C6H(-) are known to have a significant impact on the charge balance of interstellar clouds and circumstellar envelopes and have been shown to act as catalysts for the gas-phase synthesis of larger hydrocarbon molecules in the ISM, but their importance in cometary comae has not yet been fully explored. We present details of new models for the chemistry of cometary comae that include atomic and molecular anions and calculate the impact of these anions on the coma physics and chemistry af the coma.

  13. Using chemical organization theory for model checking

    OpenAIRE

    Kaleta, Christoph; Richter, Stephan; Dittrich, Peter

    2009-01-01

    Motivation: The increasing number and complexity of biomodels makes automatic procedures for checking the models' properties and quality necessary. Approaches like elementary mode analysis, flux balance analysis, deficiency analysis and chemical organization theory (OT) require only the stoichiometric structure of the reaction network for derivation of valuable information. In formalisms like Systems Biology Markup Language (SBML), however, information about the stoichiometric coefficients re...

  14. Transport and Fate of Volatile Organic Chemical in Soils

    DEFF Research Database (Denmark)

    Petersen, Lis Wollesen

    Recently much attention has been paid to the behavior of volatile organic chemicals (VOCs) in the environment. This is due to the fact that the environmental pollution with these hazardous chemicals has drastically increased during the last decades. The present study is limited to consider the...

  15. DAC 22 High Speed Civil Transport Model

    Science.gov (United States)

    1992-01-01

    Between tests, NASA research engineer Dave Hahne inspects a tenth-scale model of a supersonic transport model in the 30- by 60-Foot Tunnel at NASA Langley Research Center, Hampton, Virginia. The model is being used in support of NASA's High-Speed Research (HSR) program. Langley researchers are applying advance aerodynamic design methods to develop a wing leading-edge flap system which significantly improves low-speed fuel efficiency and reduces noise generated during takeoff operation. Langley is NASA's lead center for the agency's HSR program, aimed at developing technology to help U.S. industry compete in the rapidly expanding trans-oceanic transport market. A U.S. high-speed civil transport is expected to fly in about the year 2010. As envisioned, it would fly 300 passengers across the Pacific in about four hours at Mach 2.4 (approximately 1,600 mph/1950 kph) for a modest increase over business class fares.

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

    Science.gov (United States)

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

    2015-01-01

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

  17. Modeling reactive transport with particle tracking and kernel estimators

    Science.gov (United States)

    Rahbaralam, Maryam; Fernandez-Garcia, Daniel; Sanchez-Vila, Xavier

    2015-04-01

    Groundwater reactive transport models are useful to assess and quantify the fate and transport of contaminants in subsurface media and are an essential tool for the analysis of coupled physical, chemical, and biological processes in Earth Systems. Particle Tracking Method (PTM) provides a computationally efficient and adaptable approach to solve the solute transport partial differential equation. On a molecular level, chemical reactions are the result of collisions, combinations, and/or decay of different species. For a well-mixed system, the chem- ical reactions are controlled by the classical thermodynamic rate coefficient. Each of these actions occurs with some probability that is a function of solute concentrations. PTM is based on considering that each particle actually represents a group of molecules. To properly simulate this system, an infinite number of particles is required, which is computationally unfeasible. On the other hand, a finite number of particles lead to a poor-mixed system which is limited by diffusion. Recent works have used this effect to actually model incomplete mix- ing in naturally occurring porous media. In this work, we demonstrate that this effect in most cases should be attributed to a defficient estimation of the concentrations and not to the occurrence of true incomplete mixing processes in porous media. To illustrate this, we show that a Kernel Density Estimation (KDE) of the concentrations can approach the well-mixed solution with a limited number of particles. KDEs provide weighting functions of each particle mass that expands its region of influence, hence providing a wider region for chemical reactions with time. Simulation results show that KDEs are powerful tools to improve state-of-the-art simulations of chemical reactions and indicates that incomplete mixing in diluted systems should be modeled based on alternative conceptual models and not on a limited number of particles.

  18. Modelling activity transport behavior in PWR plant

    International Nuclear Information System (INIS)

    The activation and transport of corrosion products around a PWR circuit is a major concern to PWR plant operators as these may give rise to high personnel doses. The understanding of what controls dose rates on ex-core surfaces and shutdown releases has improved over the years but still several questions remain unanswered. For example the relative importance of particle and soluble deposition in the core to activity levels in the plant is not clear. Wide plant to plant and cycle to cycle variations are noted with no apparent explanations why such variations are observed. Over the past few years this group have been developing models to simulate corrosion product transport around a PWR circuit. These models form the basis for the latest version of the BOA code and simulate the movement of Fe and Ni around the primary circuit. Part of this development is to include the activation and subsequent transport of radioactive species around the circuit and this paper describes some initial modelling work in this area. A simple model of activation, release and deposition is described and then applied to explain the plant behaviour at Sizewell B and Vandellos II. This model accounts for activation in the core, soluble and particulate activity movement around the circuit and for activity capture ex-core on both the inner and outer oxides. The model gives a reasonable comparison with plant observations and highlights what controls activity transport in these plants and importantly what factors can be ignored. (authors)

  19. Modeling biologically reactive transport in porous media

    International Nuclear Information System (INIS)

    A one-dimensional biofilm-based reactive transport model is developed to simulate biologically mediated substrate metabolism and contaminant destruction in saturated porous media. The resulting equations are solved by a finite-difference based, three-level, operator-split approach. The numerical solution procedure is stable, easy-to-code, and computationally efficient. As an example problem, biological denitrification and fortuitous CT destruction processes in one-dimensional porous media is studied. The simulation results of the example problem show that the present model can be successfully used to predict biological processes and nutrient/contaminant transport in saturated porous media

  20. Development and applications of reactive transport models in the framework of the reactive transport consortium (PGT)

    International Nuclear Information System (INIS)

    Full text of publication follows: Reactive transport models permit the simulation of hydrodynamic migration of reactive chemicals through different types of media. They have proven to be highly effective tools to better understand and predict the long-term evolution of geo-materials and the fate of hazardous substances in hydrodynamic systems via a wide variety of applications in different domains and at different scales. In an attempt to correctly represent a large number of simultaneously occurring processes, instances of these models tend to become increasingly complex. Accordingly, the efforts to develop, test and validate the model largely exceed the scope of a single laboratory and the timescale of a Ph.D. thesis. The Reactive Transport Consortium (PGT or 'Pole Geochimie-Transport') is a national research project with the objective of creating a long-term framework for the development of reactive transport models, reference studies and new application domains. Already operational for several years, the collaborative efforts within the PGT have allowed considerable progress to be made in the domain of reactive transport modelling, including generalized kinetics, reactive processes in unsaturated medium, complex boundary conditions, code parallelization and strong coupling between geochemistry, porosity and hydrodynamic parameters. The resulting code is applied to a wide variety of domains at different scales. This paper outlines the objectives, structure, operation mode and main results of the PGT. Model performance will be illustrated by simulations with a focus on subsystems of a radioactive waste repository, i.e. the waste glass, clay-concrete interface and excavation damaged zone (EDZ). (authors)

  1. Long-range transport of pollution to Europe: origins, chemical and transport pathways, and impact on tropospheric composition

    OpenAIRE

    Auvray, Marion; Bey, Isabelle

    2007-01-01

    Ozone (O3) and aerosols are harmful to human health. Long-range transport sources contribute to the background levels upon which local pollution builds. The goal of this thesis is to describe and quantify the respective contribution of local and long-range transported sources to the O3 and aerosol budget in the framework of European air quality management. This issue is examined using a global model of chemistry and transport, the GEOS-Chem model, constrained by several experimental datasets ...

  2. Numerical models of groundwater flow and transport

    International Nuclear Information System (INIS)

    This chapter reviews the state-of-the-art in deterministic modeling of groundwater flow and transport processes, which can be used for interpretation of isotope data through groundwater flow analyses. Numerical models which are available for this purpose are described and their applications to complex field problems are discussed. The theoretical bases of deterministic modeling are summarized, and advantages and limitations of numerical models are described. The selection of models for specific applications and their calibration procedures are described, and results of a few illustrative case study type applications are provided. (author). 145 refs, 17 figs, 2 tabs

  3. Linear transport models for adsorbing solutes

    Science.gov (United States)

    Roth, K.; Jury, W. A.

    1993-04-01

    A unified linear theory for the transport of adsorbing solutes through soils is presented and applied to analyze movement of napropamide through undisturbed soil columns. The transport characteristics of the soil are expressed in terms of the travel time distribution of the mobile phase which is then used to incorporate local interaction processes. This approach permits the analysis of all linear transport processes, not only the small subset for which a differential description is known. From a practical point of view, it allows the direct use of measured concentrations or fluxes of conservative solutes to characterize the mobile phase without first subjecting them to any model. For complicated flow regimes, this may vastly improve the identification of models and estimation of their parameters for the local adsorption processes.

  4. Radon transport: laboratory and model study

    International Nuclear Information System (INIS)

    In order to exploit radon profiles for geophysical purposes and also to estimate its entry indoors, it is necessary to study its transport through porous soils. The great number of involved parameters and processes affecting the emanation of radon from the soil grains and its transport in the source medium has led to many theoretical and/or laboratory studies. The authors report the first results of a laboratory study carried out at the Radioactivity Laboratory of the Department of Physics and Astronomy (University of Catania) by means of a facility for measuring radon concentrations in the sample pores at various depths under well-defined and controlled conditions of physical parameters. In particular, radon concentration vertical profiles extracted in low-moisture samples for different advective fluxes and temperatures were compared with expected concentrations, according to a three-phase transport model developed by Andersen (Risoe National Laboratory, Denmark), showing, in general, a good agreement between measurements and model calculations. (authors)

  5. Modelin the Transport and Chemical Evolution of Onshore and Offshore Emissions and Their Impact on Local and Regional Air Quality Using a Variable-Grid-Resolution Air Quality Model

    Energy Technology Data Exchange (ETDEWEB)

    Adel Hanna

    2008-10-16

    The overall objective of this research project was to develop an innovative modeling technique to adequately model the offshore/onshore transport of pollutants. The variable-grid modeling approach that was developed alleviates many of the shortcomings of the traditionally used nested regular-grid modeling approach, in particular related to biases near boundaries and the excessive computational requirements when using nested grids. The Gulf of Mexico region contiguous to the Houston-Galveston area and southern Louisiana was chosen as a test bed for the variable-grid modeling approach. In addition to the onshore high pollution emissions from various sources in those areas, emissions from on-shore and off-shore oil and gas exploration and production are additional sources of air pollution. We identified case studies for which to perform meteorological and air quality model simulations. Our approach included developing and evaluating the meteorological, emissions, and chemistry-transport modeling components for the variable-grid applications, with special focus on the geographic areas where the finest grid resolution was used. We evaluated the performance of two atmospheric boundary layer (ABL) schemes, and identified the best-performing scheme for simulating mesoscale circulations for different grid resolutions. Use of a newly developed surface data assimilation scheme resulted in improved meteorological model simulations. We also successfully ingested satellite-derived sea surface temperatures (SSTs) into the meteorological model simulations, leading to further improvements in simulated wind, temperature, and moisture fields. These improved meteorological fields were important for variable-grid simulations, especially related to capturing the land-sea breeze circulations that are critical for modeling offshore/onshore transport of pollutants in the Gulf region. We developed SMOKE-VGR, the variable-grid version of the SMOKE emissions processing model, and tested and

  6. Towards electron transport measurements in chemically modified graphene: effect of a solvent

    Science.gov (United States)

    Jacobsen, Arnhild; Koehler, Fabian M.; Stark, Wendelin J.; Ensslin, Klaus

    2010-12-01

    The chemical functionalization of graphene modifies the local electron density of carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on electron transport. The latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that the solvents used in the chemical reaction process change the transport properties. In more detail, the investigated combination of isopropanol and heating treatment reduces the doping concentration and significantly increases the mobility of graphene. Furthermore, isopropanol treatment alone increases the concentration of dopants and introduces an asymmetry between electron and hole transport, which might be difficult to distinguish from the effect of functionalization. The results shown in this work demand a closer look at the influence of solvents used for chemical modification in order to understand their influence.

  7. 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

    . It is possible to have confidence in the predictions of many of the existing models because of their fundamental physical and chemical mechanistic underpinnings and the extensive work already done to compare model predictions and empirical observations. The working group recommends that modeling tools be applied for benchmarking PBT/POPs according to exposure-to-emissions relationships, and that modeling tools be used to interpret emissions and monitoring data. The further development of models that couple fate, long-range transport, and bioaccumulation should be fostered, especially models that will allow time trends to be scientifically addressed in the risk profile.

  8. 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

    whether the assumptions and input data are relevant in the context of the application. It is possible to have confidence in the predictions of many of the existing models because of their fundamental physical and chemical, mechanistic underpinnings and the extensive work already done to compare model predictions and empirical observations. The working group recommends that modeling tools be applied for benchmarking PBT and POPs according to exposure-emissions relationships and that modeling tools be used to interpret emissions and monitoring data. The further development of models that combine fate, long-range transport, and bioaccumulation should be fostered, especially models that will allow time trends to be scientifically addressed in the risk profile. PMID:19552503

  9. Logistics Chains in Freight Transport Modelling

    NARCIS (Netherlands)

    Davydenko, I.Y.

    2015-01-01

    The flow of trade is not equal to transport flows, mainly due to the fact that warehouses and distribution facilities are used as intermediary stops on the way from production locations to the points of consumption or further rework of goods. This thesis proposes a logistics chain model, which estim

  10. Towards electron transport measurements in chemically modified graphene: The effect of a solvent

    OpenAIRE

    Jacobsen, A.; Koehler, F. M.; Stark, W J; Ensslin, K.

    2010-01-01

    Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of functionalization on the graphene lattice. However, not only chemistry, in this case diazonium chemistry, has an effect on the electron transport. Latter is also influenced by defects and dopants resulting from different processing steps. Here, we show that solvent...

  11. Multidimensional chemical modelling, II. Irradiated outflow walls

    CERN Document Server

    Bruderer, Simon; Doty, Steven D; van Dishoeck, Ewine F; Bourke, Tyler L

    2009-01-01

    Observations of the high-mass star forming region AFGL 2591 reveal a large abundance of CO+, a molecule known to be enhanced by far UV (FUV) and X-ray irradiation. In chemical models assuming a spherically symmetric envelope, the volume of gas irradiated by protostellar FUV radiation is very small due to the high extinction by dust. The abundance of CO+ is thus underpredicted by orders of magnitude. In a more realistic model, FUV photons can escape through an outflow region and irradiate gas at the border to the envelope. Thus, we introduce the first 2D axi-symmetric chemical model of the envelope of a high-mass star forming region to explain the CO+ observations as a prototypical FUV tracer. The model assumes an axi-symmetric power-law density structure with a cavity due to the outflow. The local FUV flux is calculated by a Monte Carlo radiative transfer code taking scattering on dust into account. A grid of precalculated chemical abundances, introduced in the first part of this series of papers, is used to ...

  12. Investigation of chemical properties and transport phenomena associated with pollutants in the atmospheric boundary layer

    Science.gov (United States)

    Holmes, Heather A.

    Under the Clean Air Act, the U.S. Environmental Protection Agency is required to determine which air pollutants are harmful to human health, then regulate, monitor and establish criteria levels for these pollutants. To accomplish this and for scientific advancement, integration of knowledge from several disciplines is required including: engineering, atmospheric science, chemistry and public health. Recently, a shift has been made to establish interdisciplinary research groups to better understand the atmospheric processes that govern the transport of pollutants and chemical reactions of species in the atmospheric boundary layer (ABL). The primary reason for interdisciplinary collaboration is the need for atmospheric processes to be treated as a coupled system, and to design experiments that measure meteorological, chemical and physical variables simultaneously so forecasting models can be improved (i.e., meteorological and chemical process models). This dissertation focuses on integrating research disciplines to provide a more complete framework to study pollutants in the ABL. For example, chemical characterization of particulate matter (PM) and the physical processes governing PM distribution and mixing are combined to provide more comprehensive data for source apportionment. Data from three field experiments were utilized to study turbulence, meteorological and chemical parameters in the ABL. Two air quality field studies were conducted on the U.S./Mexico border. The first was located in Yuma, AZ to investigate the spatial and temporal variability of PM in an urban environment and relate chemical properties of ambient aerosols to physical findings. The second border air quality study was conducted in Nogales, Sonora, Mexico to investigate the relationship between indoor and outdoor air quality in order to better correlate cooking fuel types and home activities to elevated indoor PM concentrations. The final study was executed in southern Idaho and focused on

  13. Transperitoneal transport of creatinine. A comparison of kinetic models

    DEFF Research Database (Denmark)

    Fugleberg, S; Graff, J; Joffe, P; Løkkegaard, H; Feldt-Rasmussen, B; Fogh-Andersen, N; Nielsen, S L

    1994-01-01

    Six kinetic models of transperitoneal creatinine transport were formulated and validated on the basis of experimental results obtained from 23 non-diabetic patients undergoing peritoneal dialysis. The models were designed to elucidate the presence or absence of diffusive, non-lymphatic convective...... the model including all three forms of transport is superior to other models. We conclude that the best model of transperitoneal creatinine transport includes diffusion, non-lymphatic convective transport and lymphatic convective transport....

  14. Modelling soil transport by wind in drylands

    International Nuclear Information System (INIS)

    Understanding the movement of windblown soil particles and the resulting formation of complex surface features are among the most intriguing problems in dryland research. This understanding can only be achieved trough physical and mathematical modelling and must also involve observational data and laboratory experiments. Some current mathematical models that have contributed to the basic understanding of the transportation and deposition of soil particles by wind are presented and solved in these notes. (author). 26 refs, 5 figs

  15. Stochastic models for convective momentum transport

    OpenAIRE

    Majda, Andrew J; Stechmann, Samuel N.

    2008-01-01

    The improved parameterization of unresolved features of tropical convection is a central challenge in current computer models for long-range ensemble forecasting of weather and short-term climate change. Observations, theory, and detailed smaller-scale numerical simulations suggest that convective momentum transport (CMT) from the unresolved scales to the resolved scales is one of the major deficiencies in contemporary computer models. Here, a combination of mathematical and physical reasonin...

  16. Reactive transport in aquatic ecosystems: Rapid model prototyping in the open source software R

    NARCIS (Netherlands)

    Soetaert, K.; Meysman, F.

    2012-01-01

    The concentrations of many natural compounds are altered by chemical and biological transformations, and physical processes such as adsorption and transport. Their fate can be predicted using reactive transport models that describe reaction and advective and dispersive movement of these components i

  17. Subdiffusive transport in model disordered media

    International Nuclear Information System (INIS)

    We study the transport properties of two models of disordered media. In both cases we consider the motion of a particle which is not in thermal equilibrium with the environment.The first example is a hopping process in a one-dimensional lattice with random spacing, the second one is a random telegraph process is a random potential. We show, by computing the average stationary flux for a finite segment of the system, that the transport is sub diffusive if the temperature of the particle is lower than the temperature of the medium. (author). 7 refs

  18. PCB transport into lake sediments. Conceptual model and laboratory simulation

    International Nuclear Information System (INIS)

    A laboratory simulation study was performed to observe the transport of a polychlorinated biphenyl (PCB) in lake bottom sediment. A conceptual mathematical model, which describes PCB fate due to the combination of molecular diffusion in pore water and partitioning onto sediment solids, was assessed. An experimental apparatus was designed to simulate a lake bottom sediment/water interface condition, in which Aroclor 1242 was introduced. Sampling and analytical methods were devised, so that bed depth-PCB concentration profiles could be determined from the simulation. Very thin slices, 0.02-0.1 cm, allowed the construction of concentration profiles to quantify the time variation of penetration of 14C-labeled components into bottom sediment. The consistent behavior of effective diffusivities extracted from profiles suggests the model may adequately describe chemical transport in sediment

  19. Delft Mass Transport model DMT-2

    Science.gov (United States)

    Ditmar, Pavel; Hashemi Farahani, Hassan; Inacio, Pedro; Klees, Roland; Zhao, Qile; Guo, Jing; Liu, Xianglin; Sun, Yu; Riva, Ricardo; Ran, Jiangjun

    2013-04-01

    Gravity Recovery And Climate Experiment (GRACE) satellite mission has enormously extended our knowledge of the Earth's system by allowing natural mass transport of various origin to be quantified. This concerns, in particular, the depletion and replenishment of continental water stocks; shrinking of polar ice sheets; deformation of the Earth's crust triggered by large earthquakes, and isostatic adjustment processes. A number of research centers compute models of temporal gravity field variations and mass transport, using GRACE data as input. One of such models - Delft Mass Transport model - is being produced at the Delft University of Technology in collaboration with the GNSS Research Center of Wuhan University. A new release of this model, DMT-2, has been produced on the basis of a new (second) release of GRACE level-1b data. This model consists of a time-series of monthly solutions spanning a time interval of more than 8 years, starting from Feb. 2003. Each solution consists of spherical harmonic coefficients up to degree 120. Both unconstrained and optimally filtered solutions are obtained. The most essential improvements of the DMT-2 model, as compared to its predecessors (DMT-1 and DMT-1b), are as follows: (i) improved estimation and elimination of low-frequency noise in GRACE data, so that strong mass transport signals are not damped; (ii) computation of accurate stochastic models of data noise for each month individually with a subsequent application of frequency-dependent data weighting, which allows statistically optimal solutions to be compiled even if data noise is colored and gradually changes in time; (iii) optimized estimation of accelerometer calibration parameters; (iv) incorporation of degree 1 coefficients estimated with independent techniques; (v) usage of state-of-the-art background models to de-alias GRACE data from rapid mass transport signals (this includes the EOT11a model of ocean tides and the latest release of the AOD1B product describing

  20. Numerical modelling of ion transport in flames

    KAUST Repository

    Han, Jie

    2015-10-20

    This paper presents a modelling framework to compute the diffusivity and mobility of ions in flames. The (n, 6, 4) interaction potential is adopted to model collisions between neutral and charged species. All required parameters in the potential are related to the polarizability of the species pair via semi-empirical formulas, which are derived using the most recently published data or best estimates. The resulting framework permits computation of the transport coefficients of any ion found in a hydrocarbon flame. The accuracy of the proposed method is evaluated by comparing its predictions with experimental data on the mobility of selected ions in single-component neutral gases. Based on this analysis, the value of a model constant available in the literature is modified in order to improve the model\\'s predictions. The newly determined ion transport coefficients are used as part of a previously developed numerical approach to compute the distribution of charged species in a freely propagating premixed lean CH4/O2 flame. Since a significant scatter of polarizability data exists in the literature, the effects of changes in polarizability on ion transport properties and the spatial distribution of ions in flames are explored. Our analysis shows that changes in polarizability propagate with decreasing effect from binary transport coefficients to species number densities. We conclude that the chosen polarizability value has a limited effect on the ion distribution in freely propagating flames. We expect that the modelling framework proposed here will benefit future efforts in modelling the effect of external voltages on flames. Supplemental data for this article can be accessed at http://dx.doi.org/10.1080/13647830.2015.1090018. © 2015 Taylor & Francis.

  1. Chemical spill model (CHEMMAP) for forecasts/hindcasts and environmental risk assessment

    International Nuclear Information System (INIS)

    CHEMMAP is a newly developed three-dimensional, chemical spill model that is used to predict the trajectory and fate of a wide variety of chemical products including floating, sinking, soluble and insoluble chemicals and product mixtures. The model, which was developed by Applied Science Associates Inc., also provides a powerful quantitative tool for estimating the potential impacts of chemical releases. The model incorporates the following components: (1) simulation of the initial release for surface and subsurface spills, (2) slick spreading, transport and entrainment of floating materials, (3) transport of dissolved and particulate materials in three dimensions, (4) evaporation and volatilization, (5) dissolution and adsorption, (6) sedimentation and resuspension, and (7) degradation. The fate of chemical spills are predicted by analyzing physical-chemical properties such as density, vapor pressure, water solubility, environmental degradation rates, adsorbed/dissolved partitioning coefficients, viscosity and surface tension. The distribution of chemicals on the water surface, on shorelines, in the water column and in the sediments can also be estimated. The model can separately track surface slicks, entrained droplets or particles of pure chemical, chemical adsorbed to suspended particulates, and dissolved chemicals. It can be used for forecasting expected water concentrations and atmospheric flux for real events and stochastic applications for ecological risk assessment of chemical spills associated with oil and gas operations in the Gulf of Mexico. 16 refs., 4 tabs., 16 figs

  2. Development and feasibility of a waste package coupled reactive transport model (AREST-CT)

    International Nuclear Information System (INIS)

    Most models that analyze the waste package and engineered barrier system (near-field) of an underground geologic repository assume constant boundary conditions at the waste form surface and constant chemical properties of the groundwater. These models are useful for preliminary modeling, iterative modeling to estimate uncertainties, and as a source for a total systems analysis. However, the chemical behavior of the system is a very important factor in the containment and release of radionuclides, and one needs to understand the underlying processes involved. Therefore, the authors are developing a model to couple the calculation of the chemical properties with the reactive transport which can be used to assess the near-field. This report describes the models being implemented and presents some simple analyses demonstrating the feasibility of the chemical and coupled transport models

  3. Magnon spin transport driven by the magnon chemical potential in a magnetic insulator

    OpenAIRE

    Cornelissen, Ludo J.; Peters, Kevin J. H.; Duine, Rembert A.; Bauer, Gerrit E. W.; van Wees, Bart J.

    2016-01-01

    We develop a linear-response transport theory of diffusive spin and heat transport by magnons in magnetic insulators with metallic contacts. The magnons are described by a position dependent temperature and chemical potential that are governed by diffusion equations with characteristic relaxation lengths. Proceeding from a linearized Boltzmann equation, we derive expressions for length scales and transport coefficients. For yttrium iron garnet (YIG) at room temperature we find that long-range...

  4. Decontamination of a fuel transport flask using chemical foams

    International Nuclear Information System (INIS)

    Traditional methods of flask decontamination are labour-intensive and depend on operator skills. A chemical foam technique has been evaluated as an alternative method. It is simple and effective and offers savings in manpower, and advantages in control over contamination and arisings. (U.K.)

  5. Symposium on unsaturated flow and transport modeling

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, E.M.; Gee, G.W.; Nelson, R.W. (eds.)

    1982-09-01

    This document records the proceedings of a symposium on flow and transport processes in partially saturated groundwater systems, conducted at the Battelle Seattle Research Center on March 22-24, 1982. The symposium was sponsored by the US Nuclear Regulatory Commission for the purpose of assessing the state-of-the-art of flow and transport modeling for use in licensing low-level nuclear waste repositories in partially saturated zones. The first day of the symposium centered around research in flow through partially saturated systems. Papers were presented with the opportunity for questions following each presentation. In addition, after all the talks, a formal panel discussion was held during which written questions were addressed to the panel of the days speakers. The second day of the Symposium was devoted to solute and contaminant transport in partially saturated media in an identical format. Individual papers are abstracted.

  6. PAT-2 (Plutonium Air Transportable Model 2)

    International Nuclear Information System (INIS)

    The PAT-2 (Plutonium Air Transportable Model 2) package is designed for the safe transport of plutonium and/or uranium in small quantities, especially as used in international safeguards activities, and especially as transported by air. The PAT-2 package is resistant to severe accidents, including that of a high-speed jet aircraft crash, and is designed to withstand such environments as extreme impact, crushing, puncturing and slashing loads, severe hydrocarbon-fueled fires, and deep underwater immersion, with no escape of contents. The accident environments may be imposed upon the package singly or seqentially. The package meets the requirements of 10 CFR 71 for Fissile Class I packages with a cargo of 15 grams of Pu-239, or other isotopic forms described herein, not to exceed 2 watts of thermal activity. Packaging, operational features, and contents of package, are discussed

  7. DIVIMP Modeling of Impurity Transport in EAST

    International Nuclear Information System (INIS)

    Simulations of carbon impurity transport in SOL/divertor plasmas with Ohmic heating on EAST tokamak were performed using the two-dimensional (2D) Monte Carlo impurity transport code DIVIMP. The background plasmas for DIVIMP simulations were externally taken from B2.5/Eirene calculation. Besides the basic output of DIVIMP, the 2D density distributions of the carbon impurity with different ionization states and neutral carbon atoms were obtained, the 2D distributions of CII and CIII emissivities from C+1 and C+2 radiation respectively were also calculated. Comparison between the measured and calculated CIII emissivities showed favorable agreement, indicating that the impurity physics transport models, as implemented in the DIVIMP code, are suitable for the EAST tokamak plasma condition. (magnetically confined plasma)

  8. DIVIMP Modeling of Impurity Transport in EAST

    Science.gov (United States)

    Wang, Fuqiong; Chen, Yiping; Hu, Liqun

    2014-07-01

    Simulations of carbon impurity transport in SOL/divertor plasmas with Ohmic heating on EAST tokamak were performed using the two-dimensional (2D) Monte Carlo impurity transport code DIVIMP. The background plasmas for DIVIMP simulations were externally taken from B2.5/Eirene calculation. Besides the basic output of DIVIMP, the 2D density distributions of the carbon impurity with different ionization states and neutral carbon atoms were obtained, the 2D distributions of CII and CIII emissivities from C+1 and C+2 radiation respectively were also calculated. Comparison between the measured and calculated CIII emissivities showed favorable agreement, indicating that the impurity physics transport models, as implemented in the DIVIMP code, are suitable for the EAST tokamak plasma condition.

  9. Symposium on unsaturated flow and transport modeling

    International Nuclear Information System (INIS)

    This document records the proceedings of a symposium on flow and transport processes in partially saturated groundwater systems, conducted at the Battelle Seattle Research Center on March 22-24, 1982. The symposium was sponsored by the US Nuclear Regulatory Commission for the purpose of assessing the state-of-the-art of flow and transport modeling for use in licensing low-level nuclear waste repositories in partially saturated zones. The first day of the symposium centered around research in flow through partially saturated systems. Papers were presented with the opportunity for questions following each presentation. In addition, after all the talks, a formal panel discussion was held during which written questions were addressed to the panel of the days speakers. The second day of the Symposium was devoted to solute and contaminant transport in partially saturated media in an identical format. Individual papers are abstracted

  10. 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.

  11. Mesoscopic Modeling of Reactive Transport Processes

    Science.gov (United States)

    Kang, Q.; Chen, L.; Deng, H.

    2012-12-01

    Reactive transport processes involving precipitation and/or dissolution are pervasive in geochemical, biological and engineered systems. Typical examples include self-assembled patterns such as Liesegang rings or bands, cones of stalactites in limestones caves, biofilm growth in aqueous environment, formation of mineral deposits in boilers and heat exchangers, uptake of toxic metal ions from polluted water by calcium carbonate, and mineral trapping of CO2. Compared to experimental studies, a numerical approach enables a systematic study of the reaction kinetics, mass transport, and mechanisms of nucleation and crystal growth, and hence provides a detailed description of reactive transport processes. In this study, we enhance a previously developed lattice Boltzmann pore-scale model by taking into account the nucleation process, and develop a mesoscopic approach to simulate reactive transport processes involving precipitation and/or dissolution of solid phases. The model is then used to simulate the formation of Liesegang precipitation patterns and investigate the effects of gel on the morphology of the precipitates. It is shown that this model can capture the porous structures of the precipitates and can account for the effects of the gel concentration and material. A wide range of precipitation patterns is predicted under different gel concentrations, including regular bands, treelike patterns, and for the first time with numerical models, transition patterns from regular bands to treelike patterns. The model is also applied to study the effect of secondary precipitate on the dissolution of primary mineral. Several types of dissolution and precipitation processes are identified based on the morphology and structures of the precipitates and on the extent to which the precipitates affect the dissolution of the primary mineral. Finally the model is applied to study the formation of pseudomorph. It is demonstrated for the first time by numerical simulation that a

  12. A comprehensive theory-based transport model

    International Nuclear Information System (INIS)

    A new theory based transport model with comprehensive physics (trapping, general toroidal geometry, finite beta, collisions) has been developed. The core of the model is the new trapped-gyro-Landau-fluid (TGLF) equations which provide a fast and accurate approximation to the linear eigenmodes for gyrokinetic drift-wave instabilities (trapped ion and electron modes, ion and electron temperature gradient modes and kinetic ballooning modes). This new TGLF transport model removes the limitation of its predecessor GLF23 and is valid for the same conditions as the gyrokinetic equations. A theory-based philosophy is used in the model construction. The closure coefficients of the TGLF equations are fit to local kinetic theory to give accurate linear eigenmodes. The saturation model is fit to non-linear turbulence simulations. No fitting to experiment is done so applying the model to experiments is a true test of the theory it is approximating. The TGLF model unifies trapped and passing particles in a single set of gyrofluid equations. A model for the averaging of the Landau resonance by the trapped particles makes the equations work seamlessly over the whole drift-wave wavenumber range from trapped ion modes to electron temperature gradient modes. A fast eigenmode solution method enables unrestricted magnetic geometry. Electron-ion collisions and full electromagnetic fluctuations round out the physics. The linear eigenmodes have been benchmarked against comprehensive physics gyrokinetic calculations over a large range of plasma parameters. The deviation between the gyrokinetic and TGLF linear growth rates averages 11.4% in shifted circle geometry. The transport model uses the TGLF eigenmodes to compute quasilinear fluxes of energy and particles. A model for the saturated amplitude of the turbulence completes the calculation. The saturation model is constructed to fit a large set of nonlinear gyrokinetic turbulence simulations. The TGLF model is valid in new physical

  13. A comprehensive theory-based transport model

    International Nuclear Information System (INIS)

    Full text: A new theory based transport model with comprehensive physics (trapping, general toroidal geometry, finite beta, collisions) has been developed. The core of the model is the new trapped-gyro- Landau-fluid (TGLF) equations which provide a fast and accurate approximation to the linear eigenmodes for gyrokinetic drift-wave instabilities (trapped ion and electron modes, ion and electron temperature gradient modes and kinetic ballooning modes). This new TGLF transport model removes the limitation of its predecessor GLF23 and is valid for the same conditions as the gyrokinetic equations. A theory-based philosophy is used in the model construction. The closure coefficients of the TGLF equations are fit to local kinetic theory to give accurate linear eigenmodes. The saturation model is fit to non-linear turbulence simulations. No fitting to experiment is done so applying the model to experiments is a true test of the theory it is approximating. The TGLF model unifies trapped and passing particles in a single set of gyrofluid equations. A model for the averaging of the Landau resonance by the trapped particles makes the equations work seamlessly over the whole drift-wave wavenumber range from trapped ion modes to electron temperature gradient modes. A fast eigenmode solution method enables unrestricted magnetic geometry. Electron-ion collisions and full electromagnetic fluctuations round out the physics. The linear eigenmodes have been benchmarked against comprehensive physics gyrokinetic calculations over a large range of plasma parameters. The deviation between the gyrokinetic and TGLF linear growth rates averages 11.4% in shifted circle geometry. The transport model uses the TGLF eigenmodes to compute quasilinear fluxes of energy and particles. A model for the saturated amplitude of the turbulence completes the calculation. The saturation model is constructed to fit a large set of nonlinear gyrokinetic turbulence simulations. The TGLF model is valid in new

  14. Empirical particle transport model for tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Petravic, M.; Kuo-Petravic, G.

    1986-08-01

    A simple empirical particle transport model has been constructed with the purpose of gaining insight into the L- to H-mode transition in tokamaks. The aim was to construct the simplest possible model which would reproduce the measured density profiles in the L-regime, and also produce a qualitatively correct transition to the H-regime without having to assume a completely different transport mode for the bulk of the plasma. Rather than using completely ad hoc constructions for the particle diffusion coefficient, we assume D = 1/5 chi/sub total/, where chi/sub total/ approx. = chi/sub e/ is the thermal diffusivity, and then use the kappa/sub e/ = n/sub e/chi/sub e/ values derived from experiments. The observed temperature profiles are then automatically reproduced, but nontrivially, the correct density profiles are also obtained, for realistic fueling rates and profiles. Our conclusion is that it is sufficient to reduce the transport coefficients within a few centimeters of the surface to produce the H-mode behavior. An additional simple assumption, concerning the particle mean-free path, leads to a convective transport term which reverses sign a few centimeters inside the surface, as required by the H-mode density profiles.

  15. Evaluation model for safety capacity of chemical industrial park based on acceptable regional risk

    Institute of Scientific and Technical Information of China (English)

    Guohua Chen; Shukun Wang; Xiaoqun Tan

    2015-01-01

    The paper defines the Safety Capacity of Chemical Industrial Park (SCCIP) from the perspective of acceptable regional risk. For the purpose of exploring the evaluation model for the SCCIP, a method based on quantitative risk assessment was adopted for evaluating transport risk and to confirm reasonable safety transport capacity of chemical industrial park, and then by combining with the safety storage capacity, a SCCIP evaluation model was put forward. The SCCIP was decided by the smaller one between the largest safety storage capacity and the maximum safety transport capacity, or else, the regional risk of the park will exceed the acceptable level. The developed method was applied to a chemical industrial park in Guangdong province to obtain the maximum safety transport capacity and the SCCIP. The results can be realized in the regional risk control of the park effectively.

  16. Modeling the highway transportation of spent fuel

    International Nuclear Information System (INIS)

    There will be a substantial increase in the number of spent fuel shipments on the nation's highway system in the next thirty years. Most of the spent fuel will be moving from reactors to a spent fuel repository. This study develops two models that evaluate the risk and cost of moving the spent fuel. The Minimum Total Transport Risk Model (MTTRM) seeks an efficient solution for this problem by finding the minimum risk path through the network and sending all the spent fuel shipments over this one path. The Equilibrium Transport Risk Model (ETRM) finds an equitable solution by distributing the shipments over a number of paths in the network. This model decreases the risk along individual paths, but increases society's risk because the spent fuel shipments are traveling over more links in the network. The study finds that there is a trade off between path risk and societal risk. As path risk declines, societal risk rises. The cost of shipping also increases as the number of paths expand. The cost and risk of shipping spent fuel from ten reactors to four potential repository sites are evaluated using the MTTRM. The temporary monitored retrievable storage (MRS) facility in Tennessee is found to be the minimum cost and minimum risk solution. When direct shipment to the permanent sites is considered, Deaf Smith, Texas is the least cost and least incident free transport risk location. Yucca Mountain, Nevada is the least risk location when the focus is placed on the potential consequences of an accident

  17. Modelling an Ammonium Transporter with SCLS

    Directory of Open Access Journals (Sweden)

    Angelo Troina

    2009-10-01

    Full Text Available The Stochastic Calculus of Looping Sequences (SCLS is a recently proposed modelling language for the representation and simulation of biological systems behaviour. It has been designed with the aim of combining the simplicity of notation of rewrite systems with the advantage of compositionality. It also allows a rather simple and accurate description of biological membranes and their interactions with the environment.In this work we apply SCLS to model a newly discovered ammonium transporter. This transporter is believed to play a fundamental role for plant mineral acquisition, which takes place in the arbuscular mycorrhiza, the most wide-spread plant-fungus symbiosis on earth. Due to its potential application in agriculture this kind of symbiosis is one of the main focuses of the BioBITs project. In our experiments the passage of NH3 / NH4+ from the fungus to the plant has been dissected in known and hypothetical mechanisms; with the model so far we have been able to simulate the behaviour of the system under different conditions. Our simulations confirmed some of the latest experimental results about the LjAMT2;2 transporter. The initial simulation results of the modelling of the symbiosis process are promising and indicate new directions for biological investigations.

  18. Calculation of a residual mean meridional circulation for a zonal-mean tracer transport model

    Energy Technology Data Exchange (ETDEWEB)

    Choi, W.K.; Rotman, D.A.; Wuebbles, D.J. [Lawrence Livermore National Lab., CA (United States). Global Climate Research Div.

    1995-04-01

    Because of their computational advantages, zonally-averaged chemical-radiative-transport models are widely used to investigate the distribution of chemical species and their change due to the anthropogenic chemicals in the lower and middle atmosphere. In general, the Lagrangian-mean formulation would be ideal to treat transport due to the zonal mean circulation and eddies. However, the Lagrangian formulation is difficult to use in practical applications. The most widely-used formulation for treating global atmospheric dynamics in two-dimensional models is the transformed Eulerian mean (TEM) equations. The residual mean meridional circulation (RMMC) in the TEM system is used to advect tracers. In this study, the authors describe possible solution techniques for obtaining the RMMC in the LLNL two-dimensional chemical-radiative-transport model. In the first section, the formulation will be described. In sections 3 and 4, possible solution procedures will be described for a diagnostic and prognostic case, respectively.

  19. Calibration of Yucca Mountain unsaturated zone flow and transport model using porewater chloride data

    OpenAIRE

    Liu, Jianchun; Sonnenthal, Eric L.; Bodvarsson, Gudmundur S.

    2002-01-01

    In this study, porewater chloride data from Yucca Mountain, Nevada, are analyzed and modeled by 3-D chemical transport simulations and analytical methods. The simulation modeling approach is based on a continuum formulation of coupled multiphase fluid flow and tracer transport processes through fractured porous rock, using a dual-continuum concept. Infiltration-rate calibrations were using the pore water chloride data. Model results of chloride distributions were improved in matching the...

  20. Nonlocal PNJL model and imaginary chemical potential

    International Nuclear Information System (INIS)

    In order to get constraints for the modeling of the QCD phase diagram at real chemical potential (μR), we investigate the phase structure of two-flavor QCD at finite imaginary chemical potential (μI) and temperature (T) using the nonlocal Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model including quark wave function renormalization. We show that this nonlocal PNJL model reproduces characteristic properties of QCD such as the Roberge-Weiss (RW) periodicity and the RW transition at finite θ=μI/T. To reproduce lattice QCD data of crossover lines for the chiral and deconfinement transitions near θ=π/3, we introduce additional local and nonlocal vector-type four-quark interactions in this model. These interactions have strong influences on the thermodynamics at moderate and high μR. Details of wave function renormalization do not affect the crossover lines, but have a significant impact on the determination of the strength of the nonlocal vector-type four-quark interaction.

  1. New trajectory driven aerosol and chemical process model: chemical and aerosol Lagrangian model (CALM)

    OpenAIRE

    Tunved, P.; D. G. Partridge; Korhonen, H.

    2010-01-01

    A new Chemical and Aerosol Lagrangian Model (CALM) have 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 thro...

  2. Global environmental transport models for tritium

    International Nuclear Information System (INIS)

    In this paper we discuss some of the obstacles to the construction of credible models of global tritium transport for use in dose assessments. We illustrate these difficulties by comparing model predictions of environmental tritium levels with measurements. Monitoring of tritium has shown that specific activities in precipitation over land are typically higher by a factor of three to four than those in precipitation over the oceans. Experience with modeling CO2 turnover in the oceans has led to the conclusion that two-box reservoir models of the ocean often give unsatisfactory representations of transient solutions. Failure to consider these factors in global models can lead to distorted estimates of collective dose and create difficulties in validation of the model against real data. We illustrate these problems with a seven-box model recommended by the National Council on Radiation Protection and Measurements in which we forced the atmospheric compartment to reproduce an exogenous function based on historic observations of HTO in precipitation at 500N. The fresh water response underestimates data from the Ottawa River by a factor of about five, and the ocean surface response overestimates tritium data from the surface waters of the Northern Pacific by nearly an order of magnitude. Revision of the model to include (1) separate over-land and over-ocean compartments of the atmosphere and (2) a box-diffusion model of the subsurface ocean brings the discrepant responses into good agreement with the environmental data. In a second exercise, we used a latitudinally disaggregated model and replaced a tropospheric compartment in the northern hemisphere by historic precipitation data. The model's response greatly underestimates the tritium specific activity in the southern hemisphere. These exercises lead us to doubt that a proper global transport model for tritium is available at present for collective dose assessment. 12 refs., 3 figs

  3. Use of Numerical Models to Simulate Groundwater Flow and Transport

    International Nuclear Information System (INIS)

    In the past, the main driving force for hydrogeologic studies has been the need to assess the water-supply potential of aquifers. During the past 20 years, however, the emphasis has shifted from water-supply problems to water-quality problems. This has driven a need to predict the movement of contaminants through the subsurface environment. One consequence of the change in emphasis has been a shift in perceived priorities for scientific research and data collection. Formerly, the focus was on developing methods to assess and measure the water-yielding properties of high-permeability aquifers. The focus is now largely on transport and dispersion processes, retardation and degradation of chemical contaminants, the effects of heterogeneity on flow paths and travel times, and the ability of low-permeability materials to contain contaminated groundwater. The past 20 years or so have also seen some major technological breakthroughs in groundwater hydrology. One technological growth area has been in the development and use of deterministic, distributed-parameter, computer simulation models for analysing flow and solute transport in groundwater systems. These developments have somewhat paralleled the development and widespread availability of faster, larger memory, more capable, yet less expensive computer systems. Another major technological growth area has been in the application of isotopic analyses to groundwater hydrology, wherein isotopic measurements are being used to help interpret and define groundwater flow paths, ages, recharge areas, leakage, and interactions with surface water (Coplen 1993). Because isotopes move through groundwater systems under the same driving forces and by the same processes as do dissolved chemicals, it is natural that the groundwater flow and solute-transport models applied to groundwater contamination problems be linked to and integrated with isotopic measurements and interpretations. Many previous applications of isotopic analyses to

  4. Molecular modeling of inelastic electron transport in molecular junctions

    International Nuclear Information System (INIS)

    A quantum chemical approach for the modeling of inelastic electron tunneling spectroscopy of molecular junctions based on scattering theory is presented. Within a harmonic approximation, the proposed method allows us to calculate the electron-vibration coupling strength analytically, which makes it applicable to many different systems. The calculated inelastic electron transport spectra are often in very good agreement with their experimental counterparts, allowing the revelation of detailed information about molecular conformations inside the junction, molecule-metal contact structures, and intermolecular interaction that is largely inaccessible experimentally

  5. Resistive Plate Chambers: electron transport and modeling

    International Nuclear Information System (INIS)

    We study the electron transport in gas mixtures used by Resistive Plate Chambers (RPCs) in high energy physics experiments at CERN. Calculations are performed using a multi term theory for solving the Boltzmann equation. We identify the effects induced by non-conservative nature of electron attachment, including attachment heating of electrons and negative differential conductivity (NDC). NDC was observed only in the bulk component of drift velocity. Using our Monte Carlo technique, we calculate the spatially resolved transport properties in order to investigate the origin of these effects. We also present our microscopic approach to modeling of RPCs which is based on Monte Carlo method. Calculated results for a timing RPC show good agreement with an analytical model and experimental data. Different cross section sets for electron scattering in C2H2F4 are used for comparison and analysis

  6. General approach for modeling solute transport in structured soils

    International Nuclear Information System (INIS)

    Classical convective-dispersive type transport models are often found to be of limited use for predicting in structured soils or fractured aquifer systems. Recently a number of deterministic two-region type models have appeared in the literature that consider transport in structured soils from a microscopic (macropore-scale) point of view. In these models, the chemical is assumed to be transported through a single pore or crack of known geometry, or through the voids between well-defined, uniformly-sized aggregates. In addition, diffusion-type equations are used to describe solute transfer from the larger pores into the soil matrix. This paper describes a method that extends the two-region modeling approach to more general conditions involving aggregates of arbitrary geometry. The method is based on the use of a geometry-dependent shape factor (f) that transforms an aggregate of given shape and size (platy, columnar, prismatic) into an equivalent sphere with similar diffusion characteristics as the original aggregate. Using conversions between known analytical solutions as test cases, the transformation was found to very accurate for most aggregate geometries commonly encountered in the field. A similar transformation was also used to quantify the unknown mass transfer coefficient in a previously employed first-order rate expression for solute exchange between mobile (interaggregate) and immobile (intra-aggregate) regions. 19 references, 8 figures, 1 table

  7. USMC tactical motor transport lift requirements model

    OpenAIRE

    Allen, Scott Andrew

    1995-01-01

    This thesis concentrates on developing a spreadable model that can be used by Marine logisticians in computing sustainment requirements and the resulting tactical motor transport lift requirements necessary to keep a notional sized maneuver element supported on a daily basis in the Marine Corps projected maneuver warfare environment. Sustainment computations are limited to resupplying the maneuver element with food, water, fuel, and ammunition. Using an "add-in" simulation package the plannin...

  8. Diffusion/Dispersion Transport of Chemically Reacting Species

    Energy Technology Data Exchange (ETDEWEB)

    Helgeson, Harold; Wenk, Hans-Rudolf

    2014-06-06

    The project characterized and quantified as a function of pressure, temperature and bulk composition the exergonic intra- and extracellular reactions catalyzed by thermo- and hyperthermophilic microbes at the oil-water interface in sedimentary basins. The reactions have been characterized and described quantitatively in terms of the chemical potentials of the components of the system in compositional hyperspace using thermodynamics, together with Gibbs free energy minimization and mass transfer computer experiments. A quantitative understanding of the biogeochemical processes responsible for the degradation of reservoired petroleum is fundamental to minimize the deleterious effects of microbial sulfidization and degradation processes.

  9. Thermodynamic performance for a chemical reactions model

    International Nuclear Information System (INIS)

    This paper presents the analysis efficiency of a chemical reaction model of four states, such that their activated states can occur at any point (fixed but arbitrary) of the transition from one state to another. This mechanism operates under a single heat reservoir temperature, unlike the internal combustion engines where there are two thermal sources. Different efficiencies are compared to this model, which operate at different optimum engine regimes. Thus, some analytical methods are used to give an approximate expression, facilitating the comparison between them. Finally, the result is compared with that obtained by other authors considered a general model of an isothermal molecular machine. Taking into account the above, the results seems to follow a similar behaviour for all the optimized engines, which resemble that observed in the case of heat engine efficiencies

  10. Dynamic modeling for designing transportation packaging components

    International Nuclear Information System (INIS)

    Soft impact limiters, such as polyurethane foams and aluminium honeycombs, were studied to assist the Sandia National Laboratories' Transportation Base Technology Program. The aim of this research was to study the mechanical behavior of these materials, which are being used as impact absorbers in nuclear waste transportation containers. A series of tests was performed along various loading paths. Different densities of polyurethane foams, aluminium honeycombs, and corrugated aluminium honeycombs were tested in different orientations. Static tests included uniaxial tension, uniaxial compression, triaxial compression, hydrostatic compression, and fracture toughness testing. The purpose of using different loading paths was to generate extensive test data, which is being used to develop constitutive models for these materials. Dynamic tests were conducted at strain rates of 100/s., to generate experimental data relevant to accident situations. Results of these tests were subsequently used to conduct scale-model tests of transportation cask of different industrial designers. Continuum damage constitutive models was used to predict material response. The primary focus was to capture the effect of progressive cell collapse and to be able to eventually predict the orientation and propagation of such a localized feature under a multi-axial state of stress. (author) 17 figs., 2 tabs., 28 refs

  11. Sediment and radionuclide transport in rivers: radionuclide transport modeling for Cattaraugus and Buttermilk Creeks, New York

    International Nuclear Information System (INIS)

    SERATRA, a transient, two-dimensional (laterally-averaged) computer model of sediment-contaminant transport in rivers, satisfactorily resolved the distribution of sediment and radionuclide concentrations in the Cattaraugus Creek stream system in New York. By modeling the physical processes of advection, diffusion, erosion, deposition, and bed armoring, SERATRA routed three sediment size fractions, including cohesive soils, to simulate three dynamic flow events. In conjunction with the sediment transport, SERATRA computed radionuclide levels in dissolved, suspended sediment, and bed sediment forms for four radionuclides (137Cs, 90Sr, 239240Pu, and 3H). By accounting for time-dependent sediment-radionuclide interaction in the water column and bed, SERATA is a physically explicit model of radionuclide fate and migration. Sediment and radionuclide concentrations calculated by SERATA in the Cattaraugus Creek stream system are in reasonable agreement with measured values. SERATRA is in the field performance phase of an extensive testing program designed to establish the utility of the model as a site assessment tool. The model handles not only radionuclides but other contaminants such as pesticides, heavy metals and other toxic chemicals. Now that the model has been applied to four field sites, including the latest study of the Cattaraugus Creek stream system, it is recommended that a final model be validated through comparison of predicted results with field data from a carefully controlled tracer test at a field site. It is also recommended that a detailed laboratory flume be tested to study cohesive sediment transport, deposition, and erosion characteristics. The lack of current understanding of these characteristics is one of the weakest areas hindering the accurate assessment of the migration of radionuclides sorbed by fine sediments of silt and clay

  12. Sediment and radionuclide transport in rivers: radionuclide transport modeling for Cattaraugus and Buttermilk Creeks, New York

    Energy Technology Data Exchange (ETDEWEB)

    Onishi, Y.; Yabusaki, S.B.; Kincaid, C.T.; Skaggs, R.L.; Walters, W.H.

    1982-12-01

    SERATRA, a transient, two-dimensional (laterally-averaged) computer model of sediment-contaminant transport in rivers, satisfactorily resolved the distribution of sediment and radionuclide concentrations in the Cattaraugus Creek stream system in New York. By modeling the physical processes of advection, diffusion, erosion, deposition, and bed armoring, SERATRA routed three sediment size fractions, including cohesive soils, to simulate three dynamic flow events. In conjunction with the sediment transport, SERATRA computed radionuclide levels in dissolved, suspended sediment, and bed sediment forms for four radionuclides (/sup 137/Cs, /sup 90/Sr, /sup 239/ /sup 240/Pu, and /sup 3/H). By accounting for time-dependent sediment-radionuclide interaction in the water column and bed, SERATA is a physically explicit model of radionuclide fate and migration. Sediment and radionuclide concentrations calculated by SERATA in the Cattaraugus Creek stream system are in reasonable agreement with measured values. SERATRA is in the field performance phase of an extensive testing program designed to establish the utility of the model as a site assessment tool. The model handles not only radionuclides but other contaminants such as pesticides, heavy metals and other toxic chemicals. Now that the model has been applied to four field sites, including the latest study of the Cattaraugus Creek stream system, it is recommended that a final model be validated through comparison of predicted results with field data from a carefully controlled tracer test at a field site. It is also recommended that a detailed laboratory flume be tested to study cohesive sediment transport, deposition, and erosion characteristics. The lack of current understanding of these characteristics is one of the weakest areas hindering the accurate assessment of the migration of radionuclides sorbed by fine sediments of silt and clay.

  13. Metal transport and chemical heterogeneity in early star forming systems

    Science.gov (United States)

    Ritter, Jeremy S.; Sluder, Alan; Safranek-Shrader, Chalence; Milosavljević, Miloš; Bromm, Volker

    2015-08-01

    To constrain the properties of the first stars with the chemical abundance patterns observed in metal-poor stars, one must identify any non-trivial effects that the hydrodynamics of metal dispersal can imprint on the abundances. We use realistic cosmological hydrodynamic simulations to quantify the distribution of metals resulting from one Population III supernova and from a small number of such supernovae exploding in close succession. Overall, supernova ejecta are highly inhomogeneously dispersed throughout the simulations. When the supernova bubbles collapse, quasi-virialized metal-enriched clouds, fed by fallback from the bubbles and by streaming of metal-free gas from the cosmic web, grow in the centres of the dark matter haloes. Partial turbulent homogenization on scales resolved in the simulation is observed only in the densest clouds where the vortical time-scales are short enough to ensure true homogenization on subgrid scales. However, the abundances in the clouds differ from the gross yields of the supernovae. Continuing the simulations until the cloud have gone into gravitational collapse, we predict that the abundances in second-generation stars will be deficient in the innermost mass shells of the supernova (if only one has exploded) or in the ejecta of the latest supernovae (when multiple have exploded). This indicates that hydrodynamics gives rise to biases complicating the identification of nucleosynthetic sources in the chemical abundance spaces of the surviving stars.

  14. Energy transport modelling including ergodic effects

    Energy Technology Data Exchange (ETDEWEB)

    McTaggart, N.; Bonnin, X.; Runov, A.; Schneider, R. [Max-Planck-Institut fuer Plasmaphysik, EURATOM Association, Wendelsteinstrasse 1, D-17491 Greifswald (Germany); Zagorski, R. [Institute of Plasma Physics and Laser Microfusion, P.O.Box 49, Warsaw (Poland)

    2004-04-01

    The effect of ergodization (either by additional coils like in TEXTOR-DED or by intrinsic plasma effects like in W7-X) defines the need for transport models being able to describe this properly. A prerequisite for this is the concept of local magnetic coordinates allowing a correct discretization with minimized numerical errors. For these coordinates the full respective metric tensor has to be known. To study the energy transport in complex edge geometries (in particular for W7-X) we use a finite difference discretization of the transport equations on a custom-tailored grid in local magnetic coordinates. This grid is generated by field line tracing to guarantee an exact discretization of the dominant parallel transport (this also minimizes the numerical diffusion problem). The perpendicular fluxes are interpolated on cross-sectional planes (toroidal cuts), where a quasi-isotropic problem is solved by a constrained Delaunay triangulation (preserving magnetic surfaces where they exist), and discretization. All terms involving toroidal terms are discretized by finite differences. The first tests for W7X and NCSX were successfully performed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Energy transport modelling including ergodic effects

    International Nuclear Information System (INIS)

    The effect of ergodization (either by additional coils like in TEXTOR-DED or by intrinsic plasma effects like in W7-X) defines the need for transport models being able to describe this properly. A prerequisite for this is the concept of local magnetic coordinates allowing a correct discretization with minimized numerical errors. For these coordinates the full respective metric tensor has to be known. To study the energy transport in complex edge geometries (in particular for W7-X) we use a finite difference discretization of the transport equations on a custom-tailored grid in local magnetic coordinates. This grid is generated by field line tracing to guarantee an exact discretization of the dominant parallel transport (this also minimizes the numerical diffusion problem). The perpendicular fluxes are interpolated on cross-sectional planes (toroidal cuts), where a quasi-isotropic problem is solved by a constrained Delaunay triangulation (preserving magnetic surfaces where they exist), and discretization. All terms involving toroidal terms are discretized by finite differences. The first tests for W7X and NCSX were successfully performed. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  16. Discrete element modelling of bedload transport

    Science.gov (United States)

    Loyer, A.; Frey, P.

    2011-12-01

    Discrete element modelling (DEM) has been widely used in solid mechanics and in granular physics. In this type of modelling, each individual particle is taken into account and intergranular interactions are modelled with simple laws (e.g. Coulomb friction). Gravity and contact forces permit to solve the dynamical behaviour of the system. DEM is interesting to model configurations and access to parameters not directly available in laboratory experimentation, hence the term "numerical experimentations" sometimes used to describe DEM. DEM was used to model bedload transport experiments performed at the particle scale with spherical glass beads in a steep and narrow flume. Bedload is the larger material that is transported on the bed on stream channels. It has a great geomorphic impact. Physical processes ruling bedload transport and more generally coarse-particle/fluid systems are poorly known, arguably because granular interactions have been somewhat neglected. An existing DEM code (PFC3D) already computing granular interactions was used. We implemented basic hydrodynamic forces to model the fluid interactions (buoyancy, drag, lift). The idea was to use the minimum number of ingredients to match the experimental results. Experiments were performed with one-size and two-size mixtures of coarse spherical glass beads entrained by a shallow turbulent and supercritical water flow down a steep channel with a mobile bed. The particle diameters were 4 and 6mm, the channel width 6.5mm (about the same width as the coarser particles) and the channel inclination was typically 10%. The water flow rate and the particle rate were kept constant at the upstream entrance and adjusted to obtain bedload transport equilibrium. Flows were filmed from the side by a high-speed camera. Using image processing algorithms made it possible to determine the position, velocity and trajectory of both smaller and coarser particles. Modelled and experimental particle velocity and concentration depth

  17. Thermal Transport Model for Heat Sink Design

    Science.gov (United States)

    Chervenak, James A.; Kelley, Richard L.; Brown, Ari D.; Smith, Stephen J.; Kilbourne, Caroline a.

    2009-01-01

    A document discusses the development of a finite element model for describing thermal transport through microcalorimeter arrays in order to assist in heat-sinking design. A fabricated multi-absorber transition edge sensor (PoST) was designed in order to reduce device wiring density by a factor of four. The finite element model consists of breaking the microcalorimeter array into separate elements, including the transition edge sensor (TES) and the silicon substrate on which the sensor is deposited. Each element is then broken up into subelements, whose surface area subtends 10 10 microns. The heat capacity per unit temperature, thermal conductance, and thermal diffusivity of each subelement are the model inputs, as are the temperatures of each subelement. Numerical integration using the Finite in Time Centered in Space algorithm of the thermal diffusion equation is then performed in order to obtain a temporal evolution of the subelement temperature. Thermal transport across interfaces is modeled using a thermal boundary resistance obtained using the acoustic mismatch model. The document concludes with a discussion of the PoST fabrication. PoSTs are novel because they enable incident x-ray position sensitivity with good energy resolution and low wiring density.

  18. Metal Transport and Chemical Heterogeneity in Early Star Forming Systems

    CERN Document Server

    Ritter, Jeremy S; Safranek-Shrader, Chalence; Milosavljevic, Milos; Bromm, Volker

    2014-01-01

    To constrain the properties of the first stars with the chemical abundance patterns observed in metal-poor stars, one must identify any non-trivial effects that the hydrodynamics of metal dispersal can imprint on the abundances. We use realistic cosmological hydrodynamic simulations to quantify the distribution of metals resulting from one Population III supernova and from a small number of such supernovae. Overall, supernova ejecta remain highly inhomogeneous throughout the simulations. When the supernova bubbles collapse, quasi-virialized metal-enriched clouds, fed by fallback from the bubbles and by streaming of metal-free gas from the cosmic web, grow in the centers of the dark matter halos. Partial turbulent homogenization on scales resolved in the simulation is observed in the clouds, and the vortical time scales are short enough to ensure true homogenization on subgrid scales. However, the abundances in the clouds differ from the gross yields of the supernovae. Continuing the simulations until the clou...

  19. Model for radionuclide transport in running waters

    International Nuclear Information System (INIS)

    Two sites in Sweden are currently under investigation by SKB for their suitability as places for deep repository of radioactive waste, the Forsmark and Simpevarp/Laxemar area. As a part of the safety assessment, SKB has formulated a biosphere model with different sub-models for different parts of the ecosystem in order to be able to predict the dose to humans following a possible radionuclide discharge from a future deep repository. In this report, a new model concept describing radionuclide transport in streams is presented. The main difference from the previous model for running water used by SKB, where only dilution of the inflow of radionuclides was considered, is that the new model includes parameterizations also of the exchange processes present along the stream. This is done in order to be able to investigate the effect of the retention on the transport and to be able to estimate the resulting concentrations in the different parts of the system. The concentrations determined with this new model could later be used for order of magnitude predictions of the dose to humans. The presented model concept is divided in two parts, one hydraulic and one radionuclide transport model. The hydraulic model is used to determine the flow conditions in the stream channel and is based on the assumption of uniform flow and quasi-stationary conditions. The results from the hydraulic model are used in the radionuclide transport model where the concentration is determined in the different parts of the stream ecosystem. The exchange processes considered are exchange with the sediments due to diffusion, advective transport and sedimentation/resuspension and uptake of radionuclides in biota. Transport of both dissolved radionuclides and sorbed onto particulates is considered. Sorption kinetics in the stream water phase is implemented as the time scale of the residence time in the stream water probably is short in comparison to the time scale of the kinetic sorption. In the sediment

  20. Model for radionuclide transport in running waters

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Karin; Elert, Mark [Kemakta Konsult AB, Stockholm (Sweden)

    2005-11-15

    Two sites in Sweden are currently under investigation by SKB for their suitability as places for deep repository of radioactive waste, the Forsmark and Simpevarp/Laxemar area. As a part of the safety assessment, SKB has formulated a biosphere model with different sub-models for different parts of the ecosystem in order to be able to predict the dose to humans following a possible radionuclide discharge from a future deep repository. In this report, a new model concept describing radionuclide transport in streams is presented. The main difference from the previous model for running water used by SKB, where only dilution of the inflow of radionuclides was considered, is that the new model includes parameterizations also of the exchange processes present along the stream. This is done in order to be able to investigate the effect of the retention on the transport and to be able to estimate the resulting concentrations in the different parts of the system. The concentrations determined with this new model could later be used for order of magnitude predictions of the dose to humans. The presented model concept is divided in two parts, one hydraulic and one radionuclide transport model. The hydraulic model is used to determine the flow conditions in the stream channel and is based on the assumption of uniform flow and quasi-stationary conditions. The results from the hydraulic model are used in the radionuclide transport model where the concentration is determined in the different parts of the stream ecosystem. The exchange processes considered are exchange with the sediments due to diffusion, advective transport and sedimentation/resuspension and uptake of radionuclides in biota. Transport of both dissolved radionuclides and sorbed onto particulates is considered. Sorption kinetics in the stream water phase is implemented as the time scale of the residence time in the stream water probably is short in comparison to the time scale of the kinetic sorption. In the sediment

  1. Understanding transport in model water desalination membranes

    Science.gov (United States)

    Chan, Edwin

    Polyamide based thin film composites represent the the state-of-the-art nanofiltration and reverse osmosis membranes used in water desalination. The performance of these membranes is enabled by the ultrathin (~100 nm) crosslinked polyamide film in facilitating the selective transport of water over salt ions. While these materials have been refined over the last several decades, understanding the relationships between polyamide structure and membrane performance remains a challenge because of the complex and heterogeneous nature of the polyamide film. In this contribution, we present our approach to addressing this challenge by studying the transport properties of model polyamide membranes synthesized via molecular layer-by-layer (mLbL) assembly. First, we demonstrate that mLbL can successfully construct polyamide membranes with well-defined nanoscale thickness and roughness using a variety of monomer formulations. Next, we present measurement tools for characterizing the network structure and transport of these model polyamide membranes. Specifically, we used X-ray and neutron scattering techniques to characterize their structure as well as a recently-developed indentation based poromechanics approach to extrapolate their water diffusion coefficient. Finally, we illustrate how these measurements can provide insight into the original problem by linking the key polyamide network properties, i.e. water-polyamide interaction parameter and characteristic network mesh size, to the membrane performance.

  2. COMPANY STRUCTURE MODEL FOR PUBLIC COLLECTIVE TRANSPORT

    Directory of Open Access Journals (Sweden)

    CARLOS ALBERTO MONCADA ARISTIZÁBAL

    2005-10-01

    Full Text Available The operation scheme of the collective public transport in Bogotá (Colombia has not suffered a big transformationin its general structure during the last seventy years. It is well known that the companies of collective public transportfor passengers operated by buses has not worked like managers of the vehicles, rather they worked like companies forvehicles affiliation.The operation base for the companies in the model of affiliation (as the Bogotá case, is the same for all the citieswith public transport around Colombia: there are owners and drivers of the vehicles in charge of the maintenance,control and service offers.This document presents a formulation of a theoretical model of company structure, remarked in the particularpolicies and operating conditions that transformed the service of public transport since 2003 in Bogotá city. The modelinvolves the operative, organizational and financial aspects, looking forward for a new collective public transportcompany which manage the vehicles fleet in an efficient way and for a better service to the users.

  3. Long-range transport of Saharan dust and chemical transformations over the Eastern Mediterranean

    Science.gov (United States)

    Athanasopoulou, E.; Protonotariou, A.; Papangelis, G.; Tombrou, M.; Mihalopoulos, N.; Gerasopoulos, E.

    2016-09-01

    Three recent Saharan dust outbreaks during different seasons (4-6 days in winter of 2009, late autumn of 2010 and summer of 2011) are selected in order to study the chemical footprint and aging processes of dust intrusions over the Eastern Mediterranean (EM). The applied model system (PMCAMx, WRF and GEOS-CHEM) and methodology are found competent to reproduce dust production, long-range transport and chemical transformations over the EM, with the synergistic use of synoptic patterns analysis, optical depth retrievals, back-trajectories, surface and satellite aerosol measurements. The dust loads were high during the cold period events and much lighter during summertime, when transport was mainly in the free troposphere. In all cases, dust originated from the northwest and/or west Saharan desert and reached the EM from the west/southwest. Sensitivity runs underlie the effect of dust transport on the chemical constituents of aerosols over the EM and show a large impact on calcium (70-90% of maximum daily values 2-5 μg m-3), with its gradient at surface level being around -10% per 100 km along the dust pathway. For the cold period cases, this value can also be considered analogous to the dust dissipation ratio, because the plume is vertically extended down to the surface layers. Interestingly, the surface particulate nitrate concentrations over the EM are reversely affected by the approaching dust loads, exhibiting the highest values (up to 6 μg m-3) and the largest dust fraction (ca. 70%) during summertime. This is attributed to the enhanced nitric acid formation under high atmospheric temperature and insolation, its uptake onto the carbonate dust particles, and their effective accumulation, due to low deposition rates over the sea and scarce precipitation. Sulfate formation onto dust particles is found insignificant (rapid reaction with ammonia and/or sea-salt), while the influence of dust and sea-salt on sodium, when spatio-temporal averages are calculated, is

  4. Validation of Travel-Time based Nonlinear Bioreactive Transport Models under Flow and Transport Dynamics

    Science.gov (United States)

    Sanz Prat, A.; Lu, C.; Cirpka, O. A.

    2014-12-01

    Travel-time based models are presented as an alternative to traditional spatially explicit models to solve nonlinear reactive-transport problems. The main advantage of the travel-time approach is that it does not require multi-dimensional characterization of physical and chemical parameters, and transport is one-dimensional. Spatial dimensions are replaced by groundwater travel time, defined as the time required by a water particle to reach an observation point or the outflow boundary, respectively. The fundamental hypothesis is that locations of the same groundwater age exhibit the same reactive-species concentrations. This is true in strictly advective-reactive transport in steady-state flows if the coefficients of reactions are uniform and the concentration is uniform over the inflow boundary. We hypothesize that the assumption still holds when adding some dispersion in coupled flow and transport dynamics. We compare a two-dimensional, spatially explicit, bioreactive, advective-dispersive transport model, considered as "virtual truth", with three 1-D travel-time based models which differ by the conceptualization of longitudinal dispersion: (i) neglecting dispersive mixing altogether, (ii) introducing a local-scale longitudinal dispersivity constant in time and space, and (iii) using an effective longitudinal dispersivity that increases linearly with distance. We consider biodegradation of organic matter catalyzed by non-competitive inhibitive microbial populations. The simulated inflow contains oxygen, nitrate, and DOC. The domain contains growing aerobic and denitrifying bacteria, the latter being inhibited by oxygen. This system is computed in 1-D, and in 2-D heterogeneous domains. We conclude that the conceptualization of nonlinear bioreactive transport in complex multi-dimensional domains by quasi 1-D travel-time models is valid for steady-state flow if the reactants are introduced over a wide cross-section, flow is at quasi-steady state, and dispersive

  5. Multimodal Transport Operator Liability Insurance Model

    OpenAIRE

    Zelenika, Ratko; Lotrič, Tomaž; Bužan, Ervin

    2011-01-01

    Multimodal transportation means transporting goods from a pickup point, where the operator receives the goods, all the way to the delivery location, using at least two different means of transportation, covered under the same multimodal transport contract and by only one document, regardless of the number or type of transportation vehicles used. The key factor to the optimal operation of multimodal transportation is the multimodal transport operator. It is up to this individual to compensate ...

  6. A COMSOL-GEMS interface for modeling coupled reactive-transport geochemical processes

    Science.gov (United States)

    Azad, Vahid Jafari; Li, Chang; Verba, Circe; Ideker, Jason H.; Isgor, O. Burkan

    2016-07-01

    An interface was developed between COMSOL MultiphysicsTM finite element analysis software and (geo)chemical modeling platform, GEMS, for the reactive-transport modeling of (geo)chemical processes in variably saturated porous media. The two standalone software packages are managed from the interface that uses a non-iterative operator splitting technique to couple the transport (COMSOL) and reaction (GEMS) processes. The interface allows modeling media with complex chemistry (e.g. cement) using GEMS thermodynamic database formats. Benchmark comparisons show that the developed interface can be used to predict a variety of reactive-transport processes accurately. The full functionality of the interface was demonstrated to model transport processes, governed by extended Nernst-Plank equation, in Class H Portland cement samples in high pressure and temperature autoclaves simulating systems that are used to store captured carbon dioxide (CO2) in geological reservoirs.

  7. Models of transport processes in concrete

    International Nuclear Information System (INIS)

    An approach being considered by the US Nuclear Regulatory Commission for disposal of low-level radioactive waste is to place the waste forms in concrete vaults buried underground. The vaults would need a service life of 500 years. Approaches for predicting the service life of concrete of such vaults include the use of mathematical models. Mathematical models are presented in this report for the major degradation processes anticipated for the concrete vaults, which are corrosion of steel reinforcement, sulfate attack, acid attack, and leaching. The models mathematically represent rate controlling processes including diffusion, convection, and reaction and sorption of chemical species. These models can form the basis for predicting the life of concrete under in-service conditions. 33 refs., 6 figs., 7 tabs

  8. Modeling Phosphorus Transport and Cycling in the Greater Everglades Ecosystem

    Science.gov (United States)

    James, A. I.; Grace, K. A.; Jawitz, J. W.; Muller, S.; Munoz-Carpena, R.; Flaig, E. G.

    2005-12-01

    components. The model is linked with the South Florida Water Management District Regional Simulation Model (SFWMD/RSM), which provides the hydrodynamic data necessary to model chemical transport.

  9. Multidimensional boron transport modeling in subchannel approach

    International Nuclear Information System (INIS)

    The main objective of this study is to implement a solute tracking model into the subchannel code CTF for simulations of boric acid transients. Previously, three different boron tracking models have been implemented into CTF and based on the applied analytical and nodal sensitivity studies the Modified Godunov Scheme approach with a physical diffusion term has been selected as the most accurate and best estimate solution. This paper will present the implementation of a multidimensional boron transport modeling with Modified Godunov Scheme within a thermal-hydraulic code based on a subchannel approach. Based on the cross flow mechanism in a multiple-subchannel rod bundle geometry, heat transfer and lateral pressure drop effects will be discussed in deboration and boration case studies. (author)

  10. Development of a multi-species mass transport model for concrete with account to thermodynamic phase equilibriums

    DEFF Research Database (Denmark)

    Hosokawa, Yoshifumi; Yamada, Kazuo; Johannesson, Björn;

    2011-01-01

    ) theory alone, not involving chemical processes, have no real practical interest since the chemical action is very dominant for cement based materials. Coupled mass transport and chemical equilibrium models can be used to calculate the variation in pore solution and solid-phase composition when using...

  11. Growth of ZnO Single Crystal by Chemical Vapor Transport Method

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    ZnO crystals were grown by CVT method in closed quartz tube under seeded condition. Carbon was used as a transport agent to enhance the chemical transport of ZnO in the growth process. ZnO single crystals were grown by using GaN/sapphire and GaN/Si wafer as seeds. The property and crystal quality of the ZnO single crystals was studied by photoluminescence spectroscopy and X-ray diffraction technique.

  12. Modeling of capacitated transportation systems for integral scheduling

    OpenAIRE

    Ebben, Mark; Heijden, van der, J.; Hurink, Johann; Schutten, Marco

    2003-01-01

    Motivated by a planned automated cargo transportation network, we consider transportation problems in which the finite capacity of resources has to be taken nto account. We present a flexible modeling methodology which allows to construct, evaluate, and improve feasible solutions. The modeling is evaluated on instances stemming from a simulation model of the planned cargo transportation system.

  13. The understanding of the R7T7 glass blocks long term behavior: chemical and transport coupling in fractured media

    International Nuclear Information System (INIS)

    The long term behavior of nuclear waste glass blocks depends highly on chemical reactions which occur at the surface in contact with water. Studies carried out on inactive fractured glass blocks show that fracture networks play a significant part in reactive surface area. Nevertheless, the complexity of results interpretation, due to a weak knowledge of fracture networks and local lixiviation conditions, does not allow us to comprehend the physical and chemical mechanisms involved. Model cracks are a key step to study chemical and transport coupling in fractured media. Crack lixiviation in aggressive conditions (pH≥11) show that the crack's position (horizontal or vertical) determines the dominant transport mechanism (respectively diffusion or convection induced by gravity). This gravity driven flow seems to be negligible in lower pH conditions. The convective velocity is estimated by a 1D model of reactive transport. Two other parameters are studied: the influence of thermal gradient and the influence of interconnected cracks on alteration. A strong retroactive effect of convection, due to thermal gradient, on the alteration kinetic is observed inside the crack. These works lead to a complete alteration experiment of a 163 crack network subject to a thermal gradient. The use of the geochemical software, HYTEC, within the framework of this study shows the potential of the software which is however limited by the kinetics law used. (author)

  14. Reactive-Transport Model of Buffer Cementation

    Energy Technology Data Exchange (ETDEWEB)

    Arthur, Randy; Wei Zhou [Monitor Scientific LLC, Denver, CO (United States)

    2005-10-15

    Thermal gradients during the early, non-isothermal period of near-field evolution in a KBS-3 repository for spent nuclear fuel could alter the mineralogy of the bentonite buffer and cause the constituent clay particles to become cemented together by mineral precipitates. Cementation is a potential concern because it could alter the ductility, mechanical strength and swelling pressure of the buffer, thereby possibly adversely affecting the primary performance function of this key barrier to provide a stable diffusional transport pathway between the canister and rock. The present study uses the TOUGHREACT computer program to simulate reactive-transport processes that are thought to control buffer cementation. TOUGHREACT is generally applicable to problems involving non-isothermal, multiphase reactive transport in variably saturated media. For cementation problems, the modeling approach must account specifically for the temperature dependence of equilibrium and kinetic constraints on dissolution/precipitation reactions involving the primary smectite clays and accessory phases in bentonite, and for diffusive transport of aqueous reactants and products along concentration gradients that are aligned with, or in opposition to, the direction of decreasing temperatures across the near field. The modeling approach was evaluated in two stages. A conceptual model of buffer cementation was first calibrated using observations from field tests carried out at the Stripa mine and Aespoe HRL (LOT pilot experiments). The calibrated model was then used to simulate the geochemical evolution of the KBS-3 buffer during the non-isothermal period of repository evolution. This model accounts for the imbibition of groundwater from a granitic host rock into initially unsaturated buffer materials under capillary and hydraulic pressure gradients, and uses realistic time-temperature constraints on the thermal evolution of the near-field. Preliminary results suggest that the total extent of

  15. Reactive-Transport Model of Buffer Cementation

    International Nuclear Information System (INIS)

    Thermal gradients during the early, non-isothermal period of near-field evolution in a KBS-3 repository for spent nuclear fuel could alter the mineralogy of the bentonite buffer and cause the constituent clay particles to become cemented together by mineral precipitates. Cementation is a potential concern because it could alter the ductility, mechanical strength and swelling pressure of the buffer, thereby possibly adversely affecting the primary performance function of this key barrier to provide a stable diffusional transport pathway between the canister and rock. The present study uses the TOUGHREACT computer program to simulate reactive-transport processes that are thought to control buffer cementation. TOUGHREACT is generally applicable to problems involving non-isothermal, multiphase reactive transport in variably saturated media. For cementation problems, the modeling approach must account specifically for the temperature dependence of equilibrium and kinetic constraints on dissolution/precipitation reactions involving the primary smectite clays and accessory phases in bentonite, and for diffusive transport of aqueous reactants and products along concentration gradients that are aligned with, or in opposition to, the direction of decreasing temperatures across the near field. The modeling approach was evaluated in two stages. A conceptual model of buffer cementation was first calibrated using observations from field tests carried out at the Stripa mine and Aespoe HRL (LOT pilot experiments). The calibrated model was then used to simulate the geochemical evolution of the KBS-3 buffer during the non-isothermal period of repository evolution. This model accounts for the imbibition of groundwater from a granitic host rock into initially unsaturated buffer materials under capillary and hydraulic pressure gradients, and uses realistic time-temperature constraints on the thermal evolution of the near-field. Preliminary results suggest that the total extent of

  16. A quasi chemistry-transport model mode for EMAC

    Directory of Open Access Journals (Sweden)

    R. Deckert

    2011-03-01

    Full Text Available A quasi chemistry-transport model mode (QCTM is presented for the numerical chemistry-climate simulation system ECHAM/MESSy Atmospheric Chemistry (EMAC. It allows for a quantification of chemical signals through suppression of any feedback between chemistry and dynamics. Noise would otherwise interfere too strongly. The signal is calculated from the difference of two QCTM simulations, a reference simulation and a sensitivity simulation. In order to avoid the feedbacks, the simulations adopt the following offline chemical fields: (a offline mixing ratios of radiatively active substances enter the radiation scheme, (b offline mixing ratios of nitric acid enter the scheme for re-partitioning and sedimentation from polar stratospheric clouds, (c and offline methane oxidation is the exclusive source of chemical water-vapor tendencies. Any set of offline fields suffices to suppress the feedbacks, though may be inconsistent with the simulation setup. An adequate set of offline climatologies can be produced from a non-QCTM simulation using the setup of the reference simulation. Test simulations reveal the particular importance of adequate offline fields associated with (a. Inconsistencies from (b are negligible when using adequate fields of nitric acid. Acceptably small inconsistencies come from (c, but should vanish for an adequate prescription of chemical water vapor tendencies. Toggling between QCTM and non-QCTM is done via namelist switches and does not require a source code re-compilation.

  17. Uncertainties in Galactic Chemical Evolution Models

    Science.gov (United States)

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

    2016-06-01

    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

  18. A model of morphogen transport II

    OpenAIRE

    Małogrosz, Marcin

    2014-01-01

    A model of morphogen transport consisting of two evolutionary PDEs of reaction-diffusion type and three ODEs posed on a rectangular domain is analysed. We prove that the problem is globally well-posed and that the corresponding solutions converge, as the width of the rectangle tends to zero, to the unique solution of the one dimensional system which was analyzed in the first paper of the series. Main difficulties in the analysis stem from the presence of a singular source term - a Dirac Delta...

  19. Coupling of transport and geochemical models

    International Nuclear Information System (INIS)

    This contract stipulated separate pieces of work to consider mass transport in the far-field of a repository, and more detailed geochemical modelling of the groundwater in the near-field. It was envisaged that the far-field problem would be tackled by numerical solutions to the classical advection-diffusion equation obtained by the finite element method. For the near-field problem the feasibility of coupling existing geochemical equilibrium codes to the three dimensional groundwater flow codes was to be investigated. This report is divided into two sections with one part devoted to each aspect of this contract. (author)

  20. Large scale modeling of the transport, the chemical transformation and the mass budget of the sulfur emitted during the eruption of April 2007 by the Piton de la Fournaise

    Directory of Open Access Journals (Sweden)

    P. Tulet

    2010-09-01

    Full Text Available During April 2007, the Piton de la Fournaise volcano, La Réunion island, entered in its bigger eruption registered at least one century. Due to the absence of rapid captor in the vicinity of the volcano, the estimation of the degassing during the paroxysmal phase of the event has not been estimated. A modeling study that uses the mesoscale chemical model MesoNH-C, the spatial observation from the OMI sensor and the CALIOP spacelidar, have simulated the global mass of SO2 observed and the general shape of the SO2 plume spreading over the Indian ocean. Moreover, an analysis of the budget of the SO2 plume have permitted to estimate the total SO2 release to 159 Kt, the transformation in H2SO4 at 46.9 Kt and the surface dry deposition to 22 Kt and 17.9 Kt of SO2 and H2SO4 respectively. Then, this top down approach has retrieved an estimation of the temporal evolution of the SO2 emission during the most active period of the eruption, where the peak of degassing is estimated to 2000 kg s−1 in the morning of the 6 April. This temporal evolution of SO2 emission, given here, can also be used for more local studies.

  1. Electronic transport and device prospects of monolayer molybdenum disulphide grown by chemical vapour deposition

    OpenAIRE

    Zhu, Wenjuan; Low, Tony; Lee, Yi-Hsien; Wang, Han; Farmer, Damon B.; Kong, Jing; Xia, Fengnian; Avouris, Phaedon

    2013-01-01

    Layered transition metal dichalcogenides display a wide range of attractive physical and chemical properties and are potentially important for various device applications. Here we report the electronic transport and device properties of monolayer molybdenum disulphide (MoS2) grown by chemical vapour deposition (CVD). We show that these devices have the potential to suppress short channel effects and have high critical breakdown electric field. However, our study reveals that the electronic pr...

  2. Nonequilibrium thermodynamics transport and rate processes in physical, chemical and biological systems

    CERN Document Server

    Demirel, Yasar

    2014-01-01

    Natural phenomena consist of simultaneously occurring transport processes and chemical reactions. These processes may interact with each other and may lead to self-organized structures, fluctuations, instabilities, and evolutionary systems. Nonequilibrium Thermodynamics, 3rd edition emphasizes the unifying role of thermodynamics in analyzing the natural phenomena. This third edition updates and expands on the first and second editions by focusing on the general balance equations for coupled processes of physical, chemical, and biological systems. The new edition contains a new chapte

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

    International Nuclear Information System (INIS)

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

  4. Modeling atrazine transport in soil columns with HYDRUS-1D

    Directory of Open Access Journals (Sweden)

    John Leju CELESTINO LADU

    2011-09-01

    Full Text Available Both physical and chemical processes affect the fate and transport of herbicides. It is useful to simulate these processes with computer programs to predict solute movement. Simulations were run with HYDRUS-1D to identify the sorption and degradation parameters of atrazine through calibration from the breakthrough curves (BTCs. Data from undisturbed and disturbed soil column experiments were compared and analyzed using the dual-porosity model. The study results show that the values of dispersivity are slightly lower in disturbed columns, suggesting that the more heterogeneous the structure is, the higher the dispersivity. Sorption parameters also show slight variability, which is attributed to the differences in soil properties, experimental conditions and methods, or other ecological factors. For both of the columns, the degradation rates were similar. Potassium bromide was used as a conservative non-reactive tracer to characterize the water movement in columns. Atrazine BTCs exhibited significant tailing and asymmetry, indicating non-equilibrium sorption during solute transport. The dual-porosity model was verified to best fit the BTCs of the column experiments. Greater or lesser concentration of atrazine spreading to the bottom of the columns indicated risk of groundwater contamination. Overall, HYDRUS-1D successfully simulated the atrazine transport in soil columns.

  5. Model prodrugs for the intestinal oligopeptide transporter

    DEFF Research Database (Denmark)

    Nielsen, C U; Andersen, R; Brodin, Birger;

    2001-01-01

    benzyl alcohol have been shown to have affinity for hPepT1. Furthermore, in aqueous solution at pH 5.5 to 10, the release of the model drug seems to be controlled by a specific base-catalyzed hydrolysis, indicating that the compounds may remain relatively stable in the upper small intestinal lumen with a...... physico-chemical properties such as electronegativity, solubility, and log P of the drug molecule may also have an influence on the potential of these kinds of prodrugs. The purpose of the present study is to investigate whether the model drug electronegativity, estimated as Taft substitution parameter...... (sigma*) may influence the acid, water or base catalyzed model drug release rates, when released from series of D-Glu-Ala and D-Asp-Ala pro-moieties. Release rates were investigated in both aqueous solutions with varying pH, ionic strength, and buffer concentrations as well as in in vitro biological...

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

    OpenAIRE

    Tunved, P.; D. G. Partridge; Korhonen, H.

    2010-01-01

    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 mos...

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

    Energy Technology Data Exchange (ETDEWEB)

    E.L. Hardin

    2000-07-17

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

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

    International Nuclear Information System (INIS)

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

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

    CERN Document Server

    Côté, Benoit; Ritter, Christian; Herwig, Falk; Venn, Kim A

    2016-01-01

    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. 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. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of Type Ia supernovae and the strength of gal...

  10. Model of reversible vesicular transport with exclusion

    Science.gov (United States)

    Bressloff, Paul C.; Karamched, Bhargav R.

    2016-08-01

    A major question in neurobiology concerns the mechanics behind the motor-driven transport and delivery of vesicles to synaptic targets along the axon of a neuron. Experimental evidence suggests that the distribution of vesicles along the axon is relatively uniform and that vesicular delivery to synapses is reversible. A recent modeling study has made explicit the crucial role that reversibility in vesicular delivery to synapses plays in achieving uniformity in vesicle distribution, so called synaptic democracy (Bressloff et al 2015 Phys. Rev. Lett. 114 168101). In this paper we generalize the previous model by accounting for exclusion effects (hard-core repulsion) that may occur between molecular motor-cargo complexes (particles) moving along the same microtubule track. The resulting model takes the form of an exclusion process with four internal states, which distinguish between motile and stationary particles, and whether or not a particle is carrying vesicles. By applying a mean field approximation and an adiabatic approximation we reduce the system of ODEs describing the evolution of occupation numbers of the sites on a 1D lattice to a system of hydrodynamic equations in the continuum limit. We find that reversibility in vesicular delivery allows for synaptic democracy even in the presence of exclusion effects, although exclusion does exacerbate nonuniform distributions of vesicles in an axon when compared with a model without exclusion. We also uncover the relationship between our model and other models of exclusion processes with internal states.

  11. Assessment of tritium using two-compartment environmental transport model

    International Nuclear Information System (INIS)

    The models used to assess chronic atmospheric releases of radioactivity generate deterministic dose estimates by using standard assumptions about exposure conditions and environmental transport mechanisms. The most significant radionuclide released in gaseous effluences of Cernavoda NPP is tritium, mostly as tritiated water, which represents about 50% of the total radioactivity release in gaseous effluents. The chemical and physical properties of HTO include its complete miscibility in water. Other important properties of tritium like diffusion coefficient and vapor pressure are similar to water properties. No preferential uptake of tritiated water biota or other component of environment was observed. The tritiated water has an uniform distribution among the aqueous phases of all interacting compartments. These properties imply that the state and transport tendencies of HTO are best predicted by modeling it as having infinite affinity for the water phase and negligible affinity for other phases (organic phase of biota or mineral phase of soil). The purpose of the present paper is to present a two-component model to estimate the equilibrium distribution of tritiated water between air and soil media, that would result from gaseous tritium emissions from Cernavoda NPP. Using the principle of mass conservation the model provides an algorithm for predicting equilibrium specific activities of tritiated water in the soil and air components. (authors)

  12. Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

    International Nuclear Information System (INIS)

    A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range

  13. Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

    Energy Technology Data Exchange (ETDEWEB)

    Swaminathan-Gopalan, Krishnan; Stephani, Kelly A., E-mail: ksteph@illinois.edu [Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2016-02-15

    A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range.

  14. Reactive transport modeling of Li isotope fractionation

    Science.gov (United States)

    Wanner, C.; Sonnenthal, E. L.

    2013-12-01

    The fractionation of Li isotopes has been used as a proxy for interaction processes between silicate rocks and any kind of fluids. In particular, Li isotope measurements are powerful because Li is almost exclusively found in silicate minerals. Moreover, the two stable Li isotopes, 6Li and 7Li, differ by 17% in mass introducing a large mass dependent isotope fractionation even at high temperature. Typical applications include Li isotope measurements along soil profiles and of river waters to track silicate weathering patterns and Li isotope measurements of geothermal wells and springs to assess water-rock interaction processes in geothermal systems. For this contribution we present a novel reactive transport modeling approach for the simulation of Li isotope fractionation using the code TOUGHREACT [1]. It is based on a 6Li-7Li solid solution approach similar to the one recently described for simulating Cr isotope fractionation [2]. Model applications include the simulation of granite weathering along a 1D flow path as well as the simulation of a column experiment related to an enhanced geothermal system. Results show that measured δ7Li values are mainly controlled by (i) the degree of interaction between Li bearing primary silicate mineral phases (e.g., micas, feldspars) and the corresponding fluid, (ii) the Li isotope fractionation factor during precipitation of secondary mineral phases (e.g., clays), (iii) the Li concentration in primary and secondary Li bearing mineral phases and (iv) the proportion of dissolved Li that adsorbs to negatively charged surfaces (e.g., clays, Fe/Al-hydroxides). To date, most of these parameters are not very well constrained. Reactive transport modeling thus currently has to rely on many assumptions. Nevertheless, such models are powerful because they are the only viable option if individual contributions of all potential processes on the resulting (i.e., measured) Li isotopic ratio have to be quantitatively assessed. Accordingly, we

  15. Modeling the quasistatic energy transport between nanoparticles.

    Science.gov (United States)

    Panasyuk, George Y; Yerkes, Kirk L

    2015-12-01

    We consider phononic energy transport between nanoparticles mediated by a quantum particle. The nanoparticles are considered as thermal reservoirs described by ensembles of finite numbers of harmonic oscillators within the Drude-Ullersma model having, in general, unequal mode spacings Δ(1) and Δ(2), which amount to different numbers of atoms in the nanoparticles. The quasistatic energy transport between the nanoparticles on the time scale t∼1/Δ(1,2) is investigated using the generalized quantum Langevin equation. We find that double degeneracy of system's eigenfrequencies, which occurs in the case of identical nanoparticles, is removed when the mode spacings become unequal. The equations describing the dynamics of the averaged eigenmode energies are derived and solved, and the resulting expression for the energy current between the nanoparticles is obtained and explored. Unlike the case when the thermodynamic limit is assumed resulting in time-independent energy current, finite-size effects result in temporal behavior of the energy current that evinces reversibility features combined with decay and possesses peculiarities at time moments t=2πn/Δ(1)+2πm/Δ(2) for non-negative integers n and m. When Δ(1,2)→0, an expression for the heat current obtained previously under assumption of the thermodynamic limit is reproduced. The energy current between two platinum nanoparticles mediated by a carbon oxide molecule is considered as an application of the developed model. PMID:26764663

  16. Chemical cleaning specification: few tube test model

    International Nuclear Information System (INIS)

    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

  17. Documentation of TRU biological transport model (BIOTRAN)

    International Nuclear Information System (INIS)

    Inclusive of Appendices, this document describes the purpose, rationale, construction, and operation of a biological transport model (BIOTRAN). This model is used to predict the flow of transuranic elements (TRU) through specified plant and animal environments using biomass as a vector. The appendices are: (A) Flows of moisture, biomass, and TRU; (B) Intermediate variables affecting flows; (C) Mnemonic equivalents (code) for variables; (D) Variable library (code); (E) BIOTRAN code (Fortran); (F) Plants simulated; (G) BIOTRAN code documentation; (H) Operating instructions for BIOTRAN code. The main text is presented with a specific format which uses a minimum of space, yet is adequate for tracking most relationships from their first appearance to their formulation in the code. Because relationships are treated individually in this manner, and rely heavily on Appendix material for understanding, it is advised that the reader familiarize himself with these materials before proceeding with the main text

  18. Documentation of TRU biological transport model (BIOTRAN)

    Energy Technology Data Exchange (ETDEWEB)

    Gallegos, A.F.; Garcia, B.J.; Sutton, C.M.

    1980-01-01

    Inclusive of Appendices, this document describes the purpose, rationale, construction, and operation of a biological transport model (BIOTRAN). This model is used to predict the flow of transuranic elements (TRU) through specified plant and animal environments using biomass as a vector. The appendices are: (A) Flows of moisture, biomass, and TRU; (B) Intermediate variables affecting flows; (C) Mnemonic equivalents (code) for variables; (D) Variable library (code); (E) BIOTRAN code (Fortran); (F) Plants simulated; (G) BIOTRAN code documentation; (H) Operating instructions for BIOTRAN code. The main text is presented with a specific format which uses a minimum of space, yet is adequate for tracking most relationships from their first appearance to their formulation in the code. Because relationships are treated individually in this manner, and rely heavily on Appendix material for understanding, it is advised that the reader familiarize himself with these materials before proceeding with the main text.

  19. Forecasting and Modeling Trans-Pacific Transport of Asian Pollution in ITCT2K2

    Science.gov (United States)

    Li, Q.; Jacob, D.; Yantosca, R.; Hudman, R.; Jaegle, L.

    2002-12-01

    We used the GEOS-CHEM global 3-D model of tropospheric chemistry driven by forecast meteorological fields from the Goddard Earth Observing System(GEOS) to forecast transpacific transport events during the ITCT2K2 aircraft mission over the west coast in April-May 2001. ITCT2K2 focused on characterizing Asian inflow to North America. The forecast simulations transported five tagged CO tracers from different source regions. The model successfully predicted several transpacific transport events that were confirmed by in situ observations. We further investigate the performance of the model forecasts by comparing forecast results to the observations and to the post-mission full-chemistry simulations driven by reanalysis meteorological fields. The model is evaluated with the in situ aircraft and ground measurements from both ITCT2K2 and the PEACE-B aircraft mission. The chemical evolution of Asian pollution during transport and the seasonal variations of transpacific transport are investigated.

  20. Formulation of two-dimensional transport modeling in tokamak plasmas

    International Nuclear Information System (INIS)

    A two-dimensional transport modeling applicable to a whole tokamak plasma is proposed. The model is derived from the multi-fluid equations and Maxwell's equations and the moment approach of neoclassical transport is employed as fluid closures. The multi-fluid equations consist of the equations for particle density, momentum, energy and total heat flux transport for each plasma species. The expressions of the parallel viscosity and heat viscosity are extended in order to be applicable to both inside and outside of the last closed flux surface. It is confirmed that our neoclassical transport model is consistent with the ordinary flux-surface-averaged one-dimensional neoclassical transport model. Our transport equations are coupled with the electromagnetic equations in order to describe the time evolution of tokamak plasmas. The procedure for coupling a transport solver based on our transport model with an equilibrium solver is also briefly described. (author)

  1. Modelling of sediment transport at Muria peninsula coastal, Jepara

    International Nuclear Information System (INIS)

    Modelling of transport sediment modelling at Muria Peninsula have been done. In this study we had been used mathematical model that consist of hydrodynamics and sediment transport . Data input for modelling has been used tidal, monsoon wind, and river debit. Simulation result of sediment transport modelling showed that tides pattern and seasonal variations are the main causes of variations in the suspended sediment distribution in Muria Peninsula. (author)

  2. Electronic Transport in Chemical Vapor Deposited Graphene Synthesized on Cu: Quantum Hall Effect and Weak Localization

    OpenAIRE

    Cao, H. L.; Yu, Q. K.; Jauregui, L. A.; Tian, J; Wu, W.; Z. Liu; Jalilian, R.; Benjamin, D. K.; Jiang, Z.; J. Bao; Pei, S S; Chen, Y P

    2009-01-01

    We report on electronic properties of graphene synthesized by chemical vapor deposition (CVD) on copper then transferred to SiO2/Si. Wafer-scale (up to 4 in.) graphene films have been synthesized, consisting dominantly of monolayer graphene as indicated by spectroscopic Raman mapping. Low temperature transport measurements are performed on microdevices fabricated from such CVD graphene, displaying ambipolar field ...

  3. ORGANIC COSOLVENT EFFECTS ON THE SORPTION AND TRANSPORT OF NEUTRAL ORGANIC CHEMICALS

    Science.gov (United States)

    Soil column miscible displacement techniques were used to investigate the effects of an organic cosolvent (methanol) on the sorption and transport of three neutral organic chemicals; naphthalene, phenanthrene, and the herbicide diuron, through a sandy surface soil. A two-domain, ...

  4. Computational insights of water droplet transport on graphene sheet with chemical density

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Liuyang; Wang, Xianqiao, E-mail: xqwang@uga.edu [College of Engineering and NanoSEC, University of Georgia, Athens, Georgia 30602 (United States)

    2014-05-21

    Surface gradient has been emerging as an intriguing technique for nanoscale particle manipulation and transportation. Owing to its outstanding and stable chemical properties, graphene with covalently bonded chemical groups represents extraordinary potential for the investigation of nanoscale transport in the area of physics and biology. Here, we employ molecular dynamics simulations to investigate the fundamental mechanism of utilizing a chemical density on a graphene sheet to control water droplet motions on it. Simulation results have demonstrated that the binding energy difference among distinct segment of graphene in terms of interaction between the covalently bonded oxygen atoms on graphene and the water molecules provides a fundamental driving force to transport the water droplet across the graphene sheet. Also, the velocity of the water droplet has showed a strong dependence on the relative concentration of oxygen atoms between successive segments. Furthermore, a multi-direction channel provides insights to guide the transportation of objects towards a targeted position, separating the mixtures with a system of specific chemical functionalization. Our findings shed illuminating lights on the surface gradient method and therefore provide a feasible way to control nanoscale motion on the surface and mimic the channelless microfluidics.

  5. Concept Layout Model of Transportation Terminals

    OpenAIRE

    Li-ya Yao; Li-shan Sun; Wu-hong Wang; Hui Xiong

    2012-01-01

    Transportation terminal is the key node in transport systems. Efficient terminals can improve operation of passenger transportation networks, adjust the layout of public transportation networks, provide a passenger guidance system, and regulate the development of commercial forms, as well as optimize the assembly and distribution of modern logistic modes, among others. This study aims to clarify the relationship between the function and the structure of transportation terminals and establish ...

  6. Modeling reactive geochemical transport of concentrated aqueous solutions

    Science.gov (United States)

    Zhang, Guoxiang; Zheng, Zuoping; Wan, Jiamin

    2005-02-01

    Aqueous solutions with ionic strength larger than 1 M are usually considered concentrated aqueous solutions. These solutions can be found in some natural systems and are also industrially produced and released into accessible natural environments, and as such, they pose a big environmental problem. Concentrated aqueous solutions have unique thermodynamic and physical properties. They are usually strongly acidic or strongly alkaline, with the ionic strength possibly reaching 30 M or higher. Chemical components in such solutions are incompletely dissociated. The thermodynamic activities of both ionic and molecular species in these solutions are determined by the ionic interactions. In geological media the problem is further complicated by the interactions between the solutions and sediments and rocks. The chemical composition of concentrated aqueous solutions when migrating through the geological media may be drastically altered by these strong fluid-rock interactions. To effectively model reactive transport of concentrated aqueous solutions, we must take into account the ionic interactions. For this purpose we substantially extended an existing reactive transport code, BIO-CORE2D©, by incorporating a Pitzer ion interaction model to calculate the ionic activity. In the present paper, the model and two test cases of the model are briefly introduced. We also simulate a laboratory column experiment in which the leakage of highly alkaline waste fluid stored at Hanford (a U.S. Department of Energy site, located in Washington State) was studied. Our simulation captures the measured pH evolution and indicates that all the reactions controlling the pH evolution, including cation exchanges and mineral dissolution/precipitation, are coupled.

  7. Some issues in two-dimensional modeling of tritium transport

    International Nuclear Information System (INIS)

    Among the major processes leading to tritium transport through Li ceramic breeders the percolation of gaseous tritium species through the connected porosity remains the lest amenable to a satisfactory treatment. The combination of diffusion and reaction through the convoluted transport pathways prescribed by the system of pores poses a formidable challenge. The key issue is to make the fundamental connection between the tortuousity of the medium with the transport processes in terms of only basic parameters that are amenable to fundamental understanding and experimental determinations. This fundamental challenges is met within the following approaches. The technique that we have employed is a random network percolation model. Local transport in each individual pore channel is described by a set of convection-diffusion-reaction equations. Long range transport is described by a matrix technique. The heterogeneous structure of the medium is accounted for via Monte Carlo methods. In this way the approach requires as inputs only physical-chemical parameters that are amenable to clear basic understanding and experimental determination. In the sense it provides predictive capability. The approach has been applied to an analysis of the concept of tritium residence time which is associated with the first passage time, a direct output of our analysis. In the next stage of our work the tool that we have developed would be employed to investigate the issues of vary large networks, realistic microstructural information and the effect of varying pressure gradient along the purge channels. We have demonstrated that the approach that has been adopted can be utilized to analyze in a very illuminating way the underlying issues of the concept of residence time. We believe that the present approach is ideally suited to tackle these very important yet difficult issues

  8. Chemical leasing business models: a contribution to the effective risk management of chemical substances.

    Science.gov (United States)

    Ohl, Cornelia; Moser, Frank

    2007-08-01

    Chemicals indisputably contribute greatly to the well-being of modern societies. Apart from such benefits, however, chemicals often pose serious threats to human health and the environment when improperly handled. Therefore, the European Commission has proposed a regulatory framework for the Registration, Evaluation and Authorization of Chemicals (REACH) that requires companies using chemicals to gather pertinent information on the properties of these substances. In this article, we argue that the crucial aspect of this information management may be the honesty and accuracy of the transfer of relevant knowledge from the producer of a chemical to its user. This may be particularly true if the application of potentially hazardous chemicals is not part of the user's core competency. Against this background, we maintain that the traditional sales concept provides no incentives for transferring this knowledge. The reason is that increased user knowledge of a chemical's properties may raise the efficiency of its application. That is, excessive and unnecessary usage will be eliminated. This, in turn, would lower the amount of chemicals sold and in competitive markets directly decrease profits of the producer. Through the introduction of chemical leasing business models, we attempt to present a strategy to overcome the incentive structure of classical sales models, which is counterproductive for the transfer of knowledge. By introducing two models (a Model A that differs least and a Model B that differs most from traditional sales concepts), we demonstrate that chemical leasing business models are capable of accomplishing the goal of Registration, Evaluation and Authorization of Chemicals: to effectively manage the risk of chemicals by reducing the total quantity of chemicals used, either by a transfer of applicable knowledge from the lessor to the lessee (Model A) or by efficient application of the chemical by the lessor him/herself (Model B). PMID:17958507

  9. Chemical Kinetic Modeling of Biofuel Combustion

    Science.gov (United States)

    Sarathy, Subram Maniam

    Bioalcohols, such as bioethanol and biobutanol, are suitable replacements for gasoline, while biodiesel can replace petroleum diesel. Improving biofuel engine performance requires understanding its fundamental combustion properties and the pathways of combustion. This study's contribution is experimentally validated chemical kinetic combustion mechanisms for biobutanol and biodiesel. Fundamental combustion data and chemical kinetic mechanisms are presented and discussed to improve our understanding of biofuel combustion. The net environmental impact of biobutanol (i.e., n-butanol) has not been studied extensively, so this study first assesses the sustainability of n-butanol derived from corn. The results indicate that technical advances in fuel production are required before commercializing biobutanol. The primary contribution of this research is new experimental data and a novel chemical kinetic mechanism for n-butanol combustion. The results indicate that under the given experimental conditions, n-butanol is consumed primarily via abstraction of hydrogen atoms to produce fuel radical molecules, which subsequently decompose to smaller hydrocarbon and oxygenated species. The hydroxyl moiety in n-butanol results in the direct production of the oxygenated species such as butanal, acetaldehyde, and formaldehyde. The formation of these compounds sequesters carbon from forming soot precursors, but they may introduce other adverse environmental and health effects. Biodiesel is a mixture of long chain fatty acid methyl esters derived from fats and oils. This research study presents high quality experimental data for one large fatty acid methyl ester, methyl decanoate, and models its combustion using an improved skeletal mechanism. The results indicate that methyl decanoate is consumed via abstraction of hydrogen atoms to produce fuel radicals, which ultimately lead to the production of alkenes. The ester moiety in methyl decanoate leads to the formation of low molecular

  10. Metal Transport across Biomembranes: Emerging Models for a Distinct Chemistry*

    OpenAIRE

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

    2012-01-01

    Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive ...

  11. Modeling interfacial area transport in multi-fluid systems

    Energy Technology Data Exchange (ETDEWEB)

    Yarbro, S.L.

    1996-11-01

    Many typical chemical engineering operations are multi-fluid systems. They are carried out in distillation columns (vapor/liquid), liquid-liquid contactors (liquid/liquid) and other similar devices. An important parameter is interfacial area concentration, which determines the rate of interfluid heat, mass and momentum transfer and ultimately, the overall performance of the equipment. In many cases, the models for determining interfacial area concentration are empirical and can only describe the cases for which there is experimental data. In an effort to understand multiphase reactors and the mixing process better, a multi-fluid model has been developed as part of a research effort to calculate interfacial area transport in several different types of in-line static mixers. For this work, the ensemble-averaged property conservation equations have been derived for each fluid and for the mixture. These equations were then combined to derive a transport equation for the interfacial area concentration. The final, one-dimensional model was compared to interfacial area concentration data from two sizes of Kenics in-line mixer, two sizes of concurrent jet and a Tee mixer. In all cases, the calculated and experimental data compared well with the highest scatter being with the Tee mixer comparison.

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

    Directory of Open Access Journals (Sweden)

    SudinBhattacharya

    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.

  13. Coupling of hydrologic transport and chemical reactions in a stream affected by acid mine drainage

    Science.gov (United States)

    Kimball, B.A.; Broshears, R.E.; Bencala, K.E.; McKnight, Diane M.

    1994-01-01

    Experiments in St. Kevin Gulch, an acid mine drainage stream, examined the coupling of hydrologic transport to chemical reactions affecting metal concentrations. Injection of LiCl as a conservative tracer was used to determine discharge and residence time along a 1497-m reach. Transport of metals downstream from inflows of acidic, metal-rich water was evaluated based on synoptic samples of metal concentrations and the hydrologic characteristics of the stream. Transport of SO4 and Mn was generally conservative, but in the subreaches most affected by acidic inflows, transport was reactive. Both 0.1-??m filtered and particulate Fe were reactive over most of the stream reach. Filtered Al partitioned to the particulate phase in response to high instream concentrations. Simulations that accounted for the removal of SO4, Mn, Fe, and Al with first-order reactions reproduced the steady-state profiles. The calculated rate constants for net removal used in the simulations embody several processes that occur on a stream-reach scale. The comparison between rates of hydrologie transport and chemical reactions indicates that reactions are only important over short distances in the stream near the acidic inflows, where reactions occur on a comparable time scale with hydrologic transport and thus affect metal concentrations.

  14. Modelling the Global Transportation Systems for the Hydrogen Economy

    Energy Technology Data Exchange (ETDEWEB)

    Krzyzanowski, D.A.; Kypreos, S.

    2004-03-01

    A modelling analysis of the transportation system is described, focused on the market penetration of different transportation technologies (including Learning-by-Doing) until the year 2050. A general outline of the work and first preliminary results are presented. (author)

  15. Modeling vapor extraction and general transport in the presence of NAPL mixtures and nonideal conditions

    International Nuclear Information System (INIS)

    The design of vapor-extraction remedial systems and the analysis of their performance can be improved by using models that can simulate the chemical and physical processes affecting the occurrence and movement of multiple-compound vapor-phase chemical mixtures. Previous models fall into two categories: (1) multiple-compound phase distribution models which are either nondimensional (no transport) or one-dimensional (column experiments); and (2) multidimensional single-compound transport models. In this paper, a model is presented that couples the steady-state vapor flow equation, the advection-diffusion transport equation, and a multiple-compound, multiphase chemical partitioning model. The numerical implementation allows spatially variable fields of permeability, confining layer permeability, and initial contaminant concentrations. Based on the concentrations of each chemical compound, the model calculates whether a nonaqueous phase liquid (NAPL) is present, and calculates the chemical phase distribution by the appropriate equilibrium partitioning formulation (Henry's Law or Raoult's Law). The user can specify the location and discharge rates of any number of extraction or injection wells, including zero wells, in which case the simulation will solve transport by diffusion only. The remediation, by vapor extraction, of hypothetical fuel hydrocarbon spills was simulated to investigate the error introduced by failing to account for natural conditions. The nonideal conditions include inhomogeneous soil permeability, leakage of atmospheric air into the subsurface and irregular contaminant distribution. The model was also run in the pure diffusion mode to simulate the transport of benzene to the ground surface, and to show the limitations of single-compound vapor flux models when a multicompound NAPL (such as gasoline) represents the source of benzene

  16. Modeling transportation of efavirenz: inference on possibility of mixed modes of transportation and kinetic solubility

    OpenAIRE

    Nemaura, Tafireyi

    2015-01-01

    Understanding drug transportation mechanisms in the human body is of paramount importance in modeling Pharmacokinetic-Pharmacodynamic relationships. This work gives a novel general model of efavirenz transportation projections based on concentrations simulated from patients on a dose of 600 mg. The work puts forward a proposition that transportation can wholly be modeled by concentration and time in a uniform volumetric space. Furthermore, movement entities are used to inform the state of “ki...

  17. ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation

    OpenAIRE

    Faghaninia, Alireza; Ager III, Joel W.; Lo, Cynthia S.

    2015-01-01

    Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semi-empirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport propert...

  18. A quasi chemistry-transport model mode for EMAC

    Directory of Open Access Journals (Sweden)

    R. Deckert

    2010-11-01

    Full Text Available A quasi chemistry-transport model mode (QCTM is presented for the numerical chemistry-climate simulation system ECHAM/MESSy Atmospheric Chemistry (EMAC. It allows for a quantification of chemical signals through suppression of any feedback between chemistry and dynamics. Noise would otherwise interfere too strongly. The signal follows from the difference of two QCTM simulations, reference and sensitivity. These are fed with offline chemical fields as a substitute of the feedbacks between chemistry and dynamics: offline mixing ratios of radiatively active substances enter the radiation scheme (a, offline mixing ratios of nitric acid enter the scheme for re-partitioning and sedimentation from polar stratospheric clouds (b. Offline methane oxidation is the exclusive source of chemical water-vapor tendencies (c. Any set of offline fields suffices to suppress the feedbacks, though may be inconsistent with the simulation setup. An adequate set of offline climatologies can be produced from a non-QCTM simulation of the reference setup. Test simulations reveal the particular importance of adequate offline fields associated with (a. Inconsistencies from (b are negligible when using adequate fields of nitric acid. Acceptably small inconsistencies come from (c, but should vanish for an adequate prescription of water vapor tendencies. Toggling between QCTM and non-QCTM is done via namelist switches and does not require a source code re-compilation.

  19. Model for Estimation Urban Transportation Supply-Demand Ratio

    OpenAIRE

    Chaoqun Wu; Yulong Pei; Jingpeng Gao

    2015-01-01

    The paper establishes an estimation model of urban transportation supply-demand ratio (TSDR) to quantitatively describe the conditions of an urban transport system and to support a theoretical basis for transport policy-making. This TSDR estimation model is supported by the system dynamic principle and the VENSIM (an application that simulates the real system). It was accomplished by long-term observation of eight cities’ transport conditions and by analyzing the estimated results of TSDR fr...

  20. The transport exponent in percolation models with additional loops

    Science.gov (United States)

    Babalievski, F.

    1994-10-01

    Several percolation models with additional loops were studied. The transport exponents for these models were estimated numerically by means of a transfer-matrix approach. It was found that the transport exponent has a drastically changed value for some of the models. This result supports some previous numerical studies on the vibrational properties of similar models (with additional loops).

  1. Numerical Modelling of Sediment Transport in Combined Sewer Systems

    DEFF Research Database (Denmark)

    Schlütter, Flemming

    A conceptual sediment transport model has been developed. Through a case study a comparison with other numerical models is performed.......A conceptual sediment transport model has been developed. Through a case study a comparison with other numerical models is performed....

  2. Modeling Biodegradation and Reactive Transport: Analytical and Numerical Models

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Y; Glascoe, L

    2005-06-09

    The computational modeling of the biodegradation of contaminated groundwater systems accounting for biochemical reactions coupled to contaminant transport is a valuable tool for both the field engineer/planner with limited computational resources and the expert computational researcher less constrained by time and computer power. There exists several analytical and numerical computer models that have been and are being developed to cover the practical needs put forth by users to fulfill this spectrum of computational demands. Generally, analytical models provide rapid and convenient screening tools running on very limited computational power, while numerical models can provide more detailed information with consequent requirements of greater computational time and effort. While these analytical and numerical computer models can provide accurate and adequate information to produce defensible remediation strategies, decisions based on inadequate modeling output or on over-analysis can have costly and risky consequences. In this chapter we consider both analytical and numerical modeling approaches to biodegradation and reactive transport. Both approaches are discussed and analyzed in terms of achieving bioremediation goals, recognizing that there is always a tradeoff between computational cost and the resolution of simulated systems.

  3. Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling

    Science.gov (United States)

    Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not co...

  4. Modelling the transport system in China and evaluating the current strategies towards the sustainable transport development

    DEFF Research Database (Denmark)

    Liu, W.; Lund, H.; Mathiesen, B.V.

    2013-01-01

    Transport is one of the most challenge sectors when addressing energy security and climate change due to its high reliance on oil products and lack of the alternative fuels. This paper explores the ability of three transport strategies to contribute to the development of a sustainable transport...... in China. With this purpose in mind, a Chinese transport model has been created and three current transport strategies which are high speed railway (HSR), urban rail transit (URT) and electric vehicle (EV) were evaluated together with a reference transport system in 2020. As conservative results, 13...

  5. Models for coupling of salt and water transport; Proximal tubular reabsorption in Necturus kidney.

    Science.gov (United States)

    Sackin, H; Boulpaep, E L

    1975-12-01

    Models for coupling of salt and water transport are developed with two important assumptions appropriate for leaky epithelia. (a) The tight junction is permeable to both sale and water. (b) Active Na transport into the lateral speces is assumed to occur uniformly along the length of the channel. The proposed models deal specifically with the intraepithelial mechanism of proximal tubular resbsorption in the Necturus kidney although they have implications for epithelial transport in the gallbladder and small intestine as well. The first model (continuous version) is similar to the standing gradient model devised by Diamond and Bossert but used different boundary conditions. In contrast to Diamond and Bossert's model, the predicted concentration profiles are relatively flat with no sizable gradients along the interspace. The second model (compartment version) expands Curran's model of epithelial salt and water transport by including additional compartments and considering both electrical and chemical driving forces for individual Na and Cl ions as well as hydraulic and osmotic driving forces for water. In both models, ion and water fluxes are investigated as a function of the transport parameters. The behavior of the models is consistent with previously suggested mechanisms for the control of net transport, particularly during saline diuresis. Under all conditions the predicted ratio of net solute to solvent flux, or emergent concentration, deviates from exact isotonicity (except when the basement membrane has an appreciable salt reflection coefficient). However, the degree of hypertonicity may be small enough to be experimentally indistinguishable from isotonic transport. PMID:1104761

  6. Modeling Oxygen Transport in the Human Placenta

    Science.gov (United States)

    Serov, Alexander; Filoche, Marcel; Salafia, Carolyn; Grebenkov, Denis

    Efficient functioning of the human placenta is crucial for the favorable pregnancy outcome. We construct a 3D model of oxygen transport in the placenta based on its histological cross-sections. The model accounts for both diffusion and convention of oxygen in the intervillous space and allows one to estimate oxygen uptake of a placentone. We demonstrate the existence of an optimal villi density maximizing the uptake and explain it as a trade-off between the incoming oxygen flow and the absorbing villous surface. Calculations performed for arbitrary shapes of fetal villi show that only two geometrical characteristics - villi density and the effective villi radius - are required to predict fetal oxygen uptake. Two combinations of physiological parameters that determine oxygen uptake are also identified: maximal oxygen inflow of a placentone and the Damköhler number. An automatic image analysis method is developed and applied to 22 healthy placental cross-sections demonstrating that villi density of a healthy human placenta lies within 10% of the optimal value, while overall geometry efficiency is rather low (around 30-40%). In a perspective, the model can constitute the base of a reliable tool of post partum oxygen exchange efficiency assessment in the human placenta. Also affiliated with Department of Chemistry and Biochemistry, UCLA, Los Angeles, CA 90095, USA.

  7. RETRASO, a code for modeling reactive transport in saturated and unsaturated porous media

    OpenAIRE

    Saaltink, M. W.; Batlle, F.; Ayora, Carlos; Carrera, Jesús; S. Olivella

    2004-01-01

    The code RETRASO (REactive TRAnsport of SOlutes) simulates reactive transport of dissolved and gaseous species in non-isothermal saturated or unsaturated problems. Possible chemical reactions include aqueous complexation (including redox reactions), sorption, precipitation-dissolution of minerals and gas dissolution. Various models for sorption of solutes on solids are available, from experimental relationships (linear KD, Freundlich and Langmuir isotherms) to cation exchange and surface comp...

  8. Validation of MARTHE-REACT coupled surface and groundwater reactive transport code for modeling hydro systems.

    OpenAIRE

    Thiéry, Dominique; Jacquemet, Nicolas; Picot-Colbeaux, Géraldine; Kervévan, Christophe; André, Laurent; Azaroual, Mohamed

    2009-01-01

    This paper presents the validation of the computer code MARTHE-REACT enabling the simulation of reactive transport in hydrosystems. MARTHE-REACT results from coupling the MARTHE code (flow and transport in porous media) with the chemical simulator TOUGHREACT. The resulting coupled model takes advantage of the functionalities already available in each of the two codes. In particular, it is now possible to simulate flow, reactive mass, and energy transfer in both saturated and unsaturated media...

  9. Impact of high speed civil transports on stratospheric ozone. A 2-D model investigation

    Energy Technology Data Exchange (ETDEWEB)

    Kinnison, D.E.; Connell, P.S. [Lawrence Livermore National Lab., CA (United States)

    1997-12-31

    This study investigates the effect on stratospheric ozone from a fleet of proposed High Speed Civil Transports (HSCTs). The new LLNL 2-D operator-split chemical-radiative-transport model of the troposphere and stratosphere is used for this HSCT investigation. This model is integrated in a diurnal manner, using an implicit numerical solver. Therefore, rate coefficients are not modified by any sort of diurnal average factor. This model also does not make any assumptions on lumping of chemical species into families. Comparisons to previous model-derived HSCT assessment of ozone change are made, both to the previous LLNL 2-D model and to other models from the international assessment modeling community. The sensitivity to the NO{sub x} emission index and sulfate surface area density is also explored. (author) 7 refs.

  10. Contaminant transport at a waste residue deposit: 1. Inverse flow and non-reactive transport modelling

    DEFF Research Database (Denmark)

    Sonnenborg, Torben Obel; Engesgaard, Peter Knudegaard; Rosbjerg, Dan

    1996-01-01

    An application of an inverse flow and transport model to a contaminated aquifer is presented. The objective of the study is to identify physical and nonreactive flow and transport parameters through an optimization approach. The approach can be classified as a statistical procedure, where a flow ...... paper is the first in a two-paper series describing contaminant transport at a waste residue site. III the second paper, reactive transport at the site is investigated....

  11. Development of integrated transport analysis suite for LHD plasmas towards transport model validation and increased predictability

    International Nuclear Information System (INIS)

    In this study, the integrated transport analysis suite, TASK3D-a, was developed to enhance the physics understanding and accurate discussion of the Large Helical Device (LHD) experiment toward facilitating transport model validation. Steady-state and dynamic (transient) transport analyses of NBI (neutral-beam-injection)-heated LHD plasmas have been greatly facilitated by this suite. This will increase the predictability of the transport properties of LHD plasmas toward reactor-relevant regimes and reactor-scale plasmas. (author)

  12. Modeling transport and deposition of contaminants to ecosystems of concern: a case study for the Laurentian Great Lakes

    International Nuclear Information System (INIS)

    Transfer efficiency (TE) is introduced as a model output that can be used to characterize the relative ability of chemicals to be transported in the environment and deposited to specific target ecosystems. We illustrate this concept by applying the Berkeley-Trent North American contaminant fate model (BETR North America) to identify organic chemicals with properties that result in efficient atmospheric transport and deposition to the Laurentian Great Lakes. By systematically applying the model to hypothetical organic chemicals that span a wide range of environmental partitioning properties, we identify combinations of properties that favor efficient transport and deposition to the Lakes. Five classes of chemicals are identified based on dominant transport and deposition pathways, and specific examples of chemicals in each class are identified and discussed. The role of vegetation in scavenging chemicals from the atmosphere is assessed, and found to have a negligible influence on transfer efficiency to the Great Lakes. Results indicate chemicals with octanol-water (Kow) and air-water (Kaw) partition coefficients in the range of 105-107 and 10-4-10-1 combine efficient transport and deposition to the Great Lakes with potential for biaccumulation in the aquatic food web once they are deposited. A method of estimating the time scale for atmospheric transport and deposition process is suggested, and the effects of degrading reactions in the atmosphere and meteorological conditions on transport efficiency of different classes of chemicals are discussed. In total, this approach provides a method of identifying chemicals that are subject to long-range transport and deposition to specific target ecosystems as a result of their partitioning and persistence characteristics. Supported by an appropriate contaminant fate model, the approach can be applied to any target ecosystem of concern. - Transfer Efficiency is defined as a model-based measure of sources of POPs to the North

  13. Momentum balance equation for nonelectrolytes in models of coupling between chemical reaction and diffusion in membranes.

    Science.gov (United States)

    Gałdzicki, Z; Miekisz, S

    1984-04-01

    The role of viscosity in coupling between chemical reaction (complex formation) and diffusion in membranes has been investigated. The Fick law was replaced by the momentum balance equation with the viscous term. The irreversible thermodynamics admits coupling of the chemical reaction rate with the gradient of velocity. The proposed model has shown the contrary effect of viscosity and confirmed the experimental results. The chemical reaction rate increases only above the limit value of viscosity. The parameter Q (degree of complex formation) was introduced to investigate coupling. Q equals to the ratio of the chemical contribution into the flux of the complex to the total flux of the substance transported. For different values of the parameters of the model the dependence of Q upon position inside the membrane has been numerically calculated. The assumptions of the model limit it to a specific case and they only roughly model the biological situation. PMID:6537360

  14. Model abstraction addressing long-term simulations of chemical degradation of large-scale concrete structures

    International Nuclear Information System (INIS)

    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)

  15. Lightning Nitrogen Oxides (LNOx) Vertical Profile Quantification and 10 Year Trend Analysis using Ozone Monitoring Instrument (OMI) Satellite Measurements, Air Quality Station (AQS) Surface Measurements, The National Lightning Detection Network (NLDN), and Simulated by Cloud Resolving Chemical Transport Model (REAM Cloud)

    Science.gov (United States)

    Smeltzer, C. D.; Wang, Y.; Koshak, W. J.

    2014-12-01

    Vertical profiles and emission lifetimes of lightning nitrogen oxides (LNOx) are derived using the Ozone Monitoring Instrument (OMI). Approximately 200 million flashes, over a 10 year climate period, from the United States National Lighting Detection Network (NLDN), are aggregated with OMI cloud top height to determine the vertical LNOx structure. LNOx lifetime is determined as function of LNOx signal in a 36 kilometer vertical column from the time of the last known flash to depletion of the LNOx signal. Environmental Protection Agency (EPA) Air Quality Station (AQS) surface data further support these results by demonstrating as much as a 200% increase in surface level NO2 during strong thunderstorm events and a lag as long as 5 to 8 hours from the lightning event to the peak surface event, indicating a evolutional process. Analysis of cloud resolving chemical transport model (REAM Cloud) demonstrates that C-shaped LNOx profiles, which agree with OMI vertical profile observations, evolve due to micro-scale convective meteorology given inverted C-shaped LNOx emission profiles as determined from lightning radio telemetry. It is shown, both in simulations and in observations, that the extent to which the LNOx vertical distribution is C-shaped and the lifetime of LNOx is proportional to the shear-strength of the thunderstorm. Micro-scale convective meteorology is not adequately parameterized in global scale and regional scale chemical transport models (CTM). Therefore, these larger scale CTMs ought to use a C-shape emissions profile to best reproduce observations until convective parameterizations are updated. These findings are used to simulate decadal LNOx and lightning ozone climatology over the Continental United States (CONUS) from 2004-2014.

  16. 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.

  17. Anomalous transport of subdiffusing cargos by single kinesin motors: the role of mechano–chemical coupling and anharmonicity of tether

    International Nuclear Information System (INIS)

    Here we generalize our previous model of molecular motors trafficking subdiffusing cargos in viscoelastic cytosol by (i) including mechano–chemical coupling between cyclic conformational fluctuations of the motor protein driven by the reaction of ATP hydrolysis and its translational motion within the simplest two-state model of hand-over-hand motion of kinesin, and also (ii) by taking into account the anharmonicity of the tether between the motor and the cargo (its maximally possible extension length). It is shown that the major earlier results such as occurrence of normal versus anomalous transport depending on the amplitude of binding potential, cargo size and the motor turnover frequency not only survive in this more realistic model, but the results also look very similar for the correspondingly adjusted parameters. However, this more realistic model displays a substantially larger thermodynamic efficiency due to a bidirectional mechano–chemical coupling. For realistic parameters, the maximal thermodynamic efficiency can transiently be about 50% as observed for kinesins, and even larger, surprisingly also in a novel strongly anomalous (sub)transport regime, where the motor enzymatic turnovers become also anomalously slow and cannot be characterized by a turnover rate. Here anomalously slow dynamics of the cargo enforces anomalously slow cyclic kinetics of the motor protein. (paper)

  18. Formation and Transport of Atomic Hydrogen in Hot-Filament Chemical Vapor Deposition Reactors

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    In this paper we focus on diamond film hot-filament chemical vapor deposition reactors where the only reactant ishydrogen so as to study the formation and transport of hydrogen atoms. Analysis of dimensionless numbers forheat and mass transfer reveals that thermal conduction and diffusion are the dominant mechanisms for gas-phaseheat and mass transfer, respectively. A simplified model has been established to simulate gas-phase temperature andH concentration distributions between the filament and the substrate. Examination of the relative importance ofhomogeneous and heterogeneous production of H atoms indicates that filament-surface decomposition of molecularhydrogen is the dominant source of H and gas-phase reaction plays a negligible role. The filament-surface dissociationrates of H2 for various filament temperatures were calculated to match H-atom concentrations observed in the liter-ature or derived from power consumption by filaments. Arrhenius plots of the filament-surface hydrogen dissociationrates suggest that dissociation of H2 at refractory filament surface is a catalytic process, which has a rather lowereffective activation energy than homogeneous thermal dissociation. Atomic hydrogen, acting as an important heattransfer medium to heat the substrate, can freely diffuse from the filament to the substrate without recombination.

  19. Coupled thermo-hydro-chemical models of swelling bentonites

    Science.gov (United States)

    Samper, Javier; Mon, Alba; Zheng, Liange; Montenegro, Luis; Naves, Acacia; Pisani, Bruno

    2014-05-01

    The disposal of radioactive waste in deep geological repositories is based on the multibarrier concept of retention of the waste by a combination of engineered and geological barriers. The engineered barrier system (EBS) includes the solid conditioned waste-form, the waste container, the buffer made of materials such as clay, grout or crushed rock that separate the waste package from the host rock and the tunnel linings and supports. The geological barrier supports the engineered system and provides stability over the long term during which time radioactive decay reduces the levels of radioactivity. The strong interplays among thermal (T), hydrodynamic (H), mechanical (M) and chemical (C) processes during the hydration, thermal and solute transport stages of the engineered barrier system (EBS) of a radioactive waste repository call for coupled THMC models for the metallic overpack, the unsaturated compacted bentonite and the concrete liner. Conceptual and numerical coupled THMC models of the EBS have been developed, which have been implemented in INVERSE-FADES-CORE. Chemical reactions are coupled to the hydrodynamic processes through chemical osmosis (C-H coupling) while bentonite swelling affects solute transport via changes in bentonite porosity changes (M-H coupling). Here we present THMC models of heating and hydration laboratory experiments performed by CIEMAT (Madrid, Spain) on compacted FEBEX bentonite and numerical models for the long-term evolution of the EBS for 1 Ma. The changes in porosity caused by swelling are more important than those produced by the chemical reactions during the early evolution of the EBS (t < 100 years). For longer times, however, the changes in porosity induced by the dissolution/precipitation reactions are more relevant due to: 1) The effect of iron mineral phases (corrosion products) released by the corrosion of the carbon steel canister; and 2) The hyper alkaline plume produced by the concrete liner. Numerical results show that

  20. Assessment of Alternative Conceptual Models Using Reactive Transport Modeling with Monitoring Data

    Science.gov (United States)

    Dai, Z.; Price, V.; Heffner, D.; Hodges, R.; Temples, T.; Nicholson, T.

    2005-12-01

    Monitoring data proved very useful in evaluating alternative conceptual models, simulating contaminant transport behavior, and reducing uncertainty. A graded approach using three alternative conceptual site models was formulated to simulate a field case of tetrachloroethene (PCE) transport and biodegradation. These models ranged from simple to complex in their representation of subsurface heterogeneities. The simplest model was a single-layer homogeneous aquifer that employed an analytical reactive transport code, BIOCHLOR (Aziz et al., 1999). Due to over-simplification of the aquifer structure, this simulation could not reproduce the monitoring data. The second model consisted of a multi-layer conceptual model, in combination with numerical modules, MODFLOW and RT3D within GMS, to simulate flow and reactive transport. Although the simulation results from the second model were comparatively better than those from the simple model, they still did not adequately reproduce the monitoring well concentrations because the geological structures were still inadequately defined. Finally, a more realistic conceptual model was formulated that incorporated heterogeneities and geologic structures identified from well logs and seismic survey data using the Petra and PetraSeis software. This conceptual model included both a major channel and a younger channel that were detected in the PCE source area. In this model, these channels control the local ground-water flow direction and provide a preferential chemical transport pathway. Simulation results using this conceptual site model proved compatible with the monitoring concentration data. This study demonstrates that the bias and uncertainty from inadequate conceptual models are much larger than those introduced from an inadequate choice of model parameter values (Neuman and Wierenga, 2003; Meyer et al., 2004; Ye et al., 2004). This case study integrated conceptual and numerical models, based on interpreted local hydrogeologic and

  1. Kinetic approach in magnetospheric plasma transport modeling

    International Nuclear Information System (INIS)

    The need for a kinetic approach in magnetospheric plasma transport problems is reviewed, as are the trends in its recent applications. The need for kinetic modeling is particularly obvious when confronted with the astonishing variety of magnetospheric particle measurements that display compelling energy and pitch angle-related spatial and/or temporal dispersion, and various types of highly non-Maxwellian features in the distribution functions. Global problems in which the kinetic approach has recently been applied include solar wind plasma injection and dispersion over the cusp, substorm particle injection near synchronous orbit, synergistic energization of ionospheric ions into ring current populations by waves and induced electric field-driven convection, and ionospheric outflow from restricted source regions into the magnetosphere. Kinetic modeling can include efforts ranging from test-particle techniques to particle-in-cell studies, and this range is considered here. There are some areas where fluid and kinetic approaches have been combined or patched together, and these will be briefly discussed. 131 references

  2. HYDROGEOCHEM: A coupled model of HYDROlogic transport and GEOCHEMical equilibria in reactive multicomponent systems

    International Nuclear Information System (INIS)

    This report presents the development of a hydrogeochemical transport model for multicomponent systems. The model is designed for applications to proper hydrological setting, accommodation of complete suite of geochemical equilibrium processes, easy extension to deal with chemical kinetics, and least constraints of computer resources. The hydrological environment to which the model can be applied is the heterogeneous, anisotropic, saturated-unsaturated subsurface media under either transient or steady state flow conditions. The geochemical equilibrium processes included in the model are aqueous complexation, adsorption-desorption, ion exchange, precipitation-dissolution, redox, and acid-base reactions. To achieve the inclusion of the full complement of these geochemical processes, total analytical concentrations of all chemical components are chosen as the primary dependent variables in the hydrological transport equations. Attendant benefits of this choice are to make the extension of the model to deal with kinetics of adsorption-desorption, ion exchange, precipitation-dissolution, and redox relatively easy. To make the negative concentrations during the iteration between the hydrological transport and geochemical equilibrium least likely, an implicit form of transport equations are proposed. To alleviate severe constraints of computer resources in terms of central processing unit (CPU) time and CPU memory, various optional numerical schemes are incorporated in the model. The model consists of a hydrological transport module and geochemical equilibrium module. Both modules were thoroughly tested in code consistency and were found to yield plausible results. The model is verified with ten examples. 79 refs., 21 figs., 17 tabs

  3. PLUME FORMATION, TRANSPORT AND MODELING, PRESENTED IN RENO, NEVADA

    Science.gov (United States)

    This presentation presents information on plume formation, transport and modeling. The outline for the presentation is: conceptualization of hydrocarbon releases; factors affecting plume length and concentration; modeling considerations; and uncertainty in model calculations.

  4. Simulation of chemically reactive solute transport under conditions of changing temperature

    International Nuclear Information System (INIS)

    A numerical code, THCC, has been developed for simulation of multicomponent solute transport in saturated porous media with aqueous complexation and precipitation/dissolution of stable solid phases in the presence of variable temperature. THCC evolved from the isothermal code CHEMTRN and is capable of simulating the diffusion of solutes along a steady gradient of temperature and the mixing of fluids having different initial compositions and temperatures. Example calculations demonstrate the close coupling that can exist between temperature variations and the transport of chemically reactive solutes. This coupling can be an important consideration in the assessment of performance of nuclear waste repositories

  5. Growth and characterization of Bi2Se3 crystals by chemical vapor transport

    Directory of Open Access Journals (Sweden)

    W. H. Jiao

    2012-06-01

    Full Text Available Regularly-shaped high-quality Bi2Se3 crystals were grown by a chemical vapor transport using iodine as the transport agent. In addition to exhibiting a characteristic Dirac cone for a topological insulator, the Bi2Se3 crystals show some outstanding properties including additional crystallographic surfaces, large residual resistance ratio (∼10, and high mobility (∼8000 cm2·V−1·s−1. The low-temperature resistivity abnormally increases with applying pressures up to 1.7 GPa, and no superconductivity was observed down to 0.4 K.

  6. Modelling of transport processes in porous media for energy applications

    Energy Technology Data Exchange (ETDEWEB)

    Kangas, M.

    1996-12-31

    Flows in porous media are encountered in many branches of technology. In these phenomena, a fluid of some sort is flowing through porous matrix of a solid medium. Examples of the fluid are water, air, gas and oil. The solid matrix can be soil, fissured rock, ceramics, filter paper, etc. The flow is in many cases accompanied by transfer of heat or solute within the fluid or between the fluid and the surrounding solid matrix. Chemical reactions or microbiological processes may also be taking place in the system. In this thesis, a 3-dimensional computer simulation model THETA for the coupled transport of fluid, heat, and solute in porous media has been developed and applied to various problems in the field of energy research. Although also applicable to porous medium applications in general, the version of the model described and used in this work is intended for studying the transport processes in aquifers, which are geological formations containing groundwater. The model highlights include versatile input and output routines, as well as modularity which, for example, enables an easy adaptation of the model for use as a subroutine in large energy system simulations. Special attention in the model development has been attached to high flow conditions, which may be present in Nordic esker aquifers located close to the ground surface. The simulation model has been written with FORTRAN 77 programming language, enabling a seamless operation both in PC and main frame environments. For PC simulation, a special graphic user interface has been developed. The model has been used with success in a wide variety of applications, ranging from basic thermal analyses to thermal energy storage system evaluations and nuclear waste disposal simulations. The studies have shown that thermal energy storage is feasible also in Nordic high flow aquifers, although at the cost of lower recovery temperature level, usually necessitating the use of heat pumps. In the nuclear waste studies, it

  7. Modeling flow and solute transport in irrigation furrows

    Science.gov (United States)

    This paper presents an internally coupled flow and solute transport model for free-draining irrigation furrows. Furrow hydraulics is simulated with a numerical zero-inertia model and solute transport is computed with a model based on a numerical solution of the cross-section averaged advection-dispe...

  8. 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. PMID:24943884

  9. Modeling UTLS water vapor: Transport/Chemistry interactions

    International Nuclear Information System (INIS)

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

  10. A chemical model of meteoric ablation

    Directory of Open Access Journals (Sweden)

    T. Vondrak

    2008-07-01

    Full Text Available Most of the extraterrestrial dust entering the Earth's atmosphere ablates to produce metal vapours, which have significant effects on the aeronomy of the upper mesosphere and lower thermosphere. A new Chemical Ablation Model (CAMOD is described which treats the physics and chemistry of ablation, by including the following processes: sputtering by inelastic collisions with air molecules before the meteoroid melts; evaporation of atoms and oxides from the molten particle; diffusion-controlled migration of the volatile constituents (Na and K through the molten particle; and impact ionization of the ablated fragments by hyperthermal collisions with air molecules. Evaporation is based on thermodynamic equilibrium in the molten meteoroid (treated as a melt of metal oxides, and between the particle and surrounding vapour phase. The loss rate of each element is then determined assuming Langmuir evaporation. CAMOD successfully predicts the meteor head echo appearance heights, observed from incoherent scatter radars, over a wide range of meteoroid velocities. The model also confirms that differential ablation explains common-volume lidar observations of K, Ca and Ca+ in fresh meteor trails. CAMOD is then used to calculate the injection rates into the atmosphere of a variety of elements as a function of altitude, integrated over the meteoroid mass and velocity distributions. The most abundant elements (Fe, Mg and Si have peak injection rates around 85 km, with Na and K about 8 km higher. The more refractory element C