Science.gov

Sample records for coupled water transport

  1. Coupled water transport by rat proximal tubule.

    PubMed

    Green, R; Giebisch, G; Unwin, R; Weinstein, A M

    1991-12-01

    Simultaneous microperfusion of proximal tubules and peritubular capillaries in kidneys of rats anesthetized with Inactin was used to examine water reabsorption by this epithelium. Osmolality of the luminal solution was varied with changes in NaCl concentration and by the addition of raffinose. Capillary perfusates contained either low (2 g/dl) or high (16 g/dl) concentrations of albumin. We used low-bicarbonate perfusates for both lumen and capillary so that we might apply the nonequilibrium thermodynamic model of transport for a single solute (NaCl) to interpret our observations. Linear regression with the volume flux equation Jv = -Lp delta II - Lp sigma delta C + Jav (where Jv is volume flux, Lp is hydraulic conductance, delta II is oncotic force, sigma is osmotic reflection coefficient, delta C is salt concentration difference, and Jav is the component of Jv not attributed to transepithelial hydrostatic or osmotic forces) revealed a tubule water permeability (Pf = 0.11 +/- 0.01 cm/s) and a sigma (0.74 +/- 0.08) in agreement with previous determinations. These transport parameters were unaffected by changes in peritubular protein. We also found that Jav was substantial, approximately three-fourths of the rate of isotonic transport under these perfusion conditions. Further, this component of water transport nearly doubled with the transition from low- to high-protein peritubular capillary perfusion. When expressed as a capacity for water reabsorption against an osmotic gradient, the salt concentration differences required to null volume flux were 13.2 +/- 2.4 and 29.4 +/- 4.0 mosmol/kgH2O under low and high peritubular protein. Our data suggest that this protein effect is, most likely, an increase in solute transport by the tubule epithelial cells. PMID:1750518

  2. Numerical Analysis of coupled liquid water, water vapor and heat transport in a sandy loam soil

    NASA Astrophysics Data System (ADS)

    Shukla, M. K.; Deb, S.; Sharma, P.

    2009-12-01

    Water vapor transport could be significant in arid areas such as southern New Mexico. Temporal soil moisture variations in unsaturated soils due to temperature gradients are characterized by the water vapor transport in the surface soil layer as liquid water movement could be very small especially when surface soil moisture is low. Numerical model Hydrus-1D was applied to investigate non-isothermal liquid and vapor flow closely coupled with the heat transport in a furrow-irrigated onion field located at Leyendecker Plant Science Research Center, Las Cruces. TDR and temperature sensors were installed to continuously monitor diurnal soil moisture and temperature variations in sandy loam onion beds at 5, 10, 20, and 50 cm depths during the entire growing season. Meteorological data were obtained from PSRC weather station. Hydrus-1D simulated soil moisture and temperature favorably contrasted against measured data at different depths. Simulations indicated that both liquid and vapor fluxes contributed to the water transport near surface. Liquid flux dominated the water movement during an irrigation event, while contribution of vapor flux increased with increasing soil drying. Vapor flux decreased from 5 cm to 25 cm depth, indicating that water vapor flux is much higher in the layer near soil surface. Both diffusive and dispersive transports are responsible for the vapor flux in the near-surface dry zone, while convective liquid flux was the main transport mechanism in the near-surface wet lower zone. In near-surface wet zone, diffusive flux decreased and changed from upward to downward flux.

  3. Numerical Modeling of Coupled Water Flow and Heat Transport in Soil and Snow

    NASA Astrophysics Data System (ADS)

    Kelleners, T.

    2015-12-01

    A numerical model is developed to calculate coupled water flow and heat transport in seasonally frozen soil and snow. Both liquid water flow and water vapor flow are included. The effect of dissolved ions on soil water freezing point depression is included by combining an expression for osmotic head with the Clapeyron equation and the van Genuchten soil water retention function. The coupled water flow and heat transport equations are solved using the Thomas algorithm and Picard iteration. Ice pressure is always assumed zero and frost heave is neglected. The new model is tested using data from a high-elevation rangeland soil that is subject to significant soil freezing and a mountainous forest soil that is snow-covered for about 8 months of the year. Soil hydraulic parameters are mostly based on measurements and only vegetation parameters are fine-tuned to match measured and calculated soil water content, soil & snow temperature, and snow height. Modeling statistics for both systems show good performance for temperature, intermediate performance for snow height, and relatively low performance for soil water content, in accordance with earlier results with an older version of the model.

  4. Coupled Water Flow and Heat Transport in Seasonally Frozen Soils with Snow Accumulation

    NASA Astrophysics Data System (ADS)

    King, J. M.; Kasurak, A.; Kelly, R. E.; Duguay, C. R.; Derksen, C.

    2011-12-01

    A numerical model is developed to calculate coupled water flow and heat transport in seasonally frozen soil and snow. Separate equations are used to describe both unsaturated and saturated soil water flow. The effect of dissolved ions on soil water freezing point depression is included by combining an expression for osmotic head with the Clapeyron equation and the van Genuchten soil water retention function. The coupled water flow and heat transport equations are solved using the Thomas algorithm and Picard iteration. Ice pressure is always assumed zero and frost heave is neglected. The new model is tested using data from an existing laboratory soil column freezing experiment and an ongoing field experiment in a high-elevation rangeland soil. A dimensionless impedance factor describing the effect of ice pore blocking on soil hydraulic conductivity is treated as a calibration parameter for both cases. Calculated values of total water content for the laboratory soil column freezing experiment compare well with measured values, especially during the early stages of the experiment, as is also found by others. Modeling statistics for the rangeland field experiment show varied performance for soil water content and excellent performance for soil temperature, in accordance with earlier results with an older version of the model.

  5. Coupled Water Flow and Heat Transport in Seasonally Frozen Soils with Snow Accumulation

    NASA Astrophysics Data System (ADS)

    kelleners, T.

    2013-12-01

    A numerical model is developed to calculate coupled water flow and heat transport in seasonally frozen soil and snow. Separate equations are used to describe both unsaturated and saturated soil water flow. The effect of dissolved ions on soil water freezing point depression is included by combining an expression for osmotic head with the Clapeyron equation and the van Genuchten soil water retention function. The coupled water flow and heat transport equations are solved using the Thomas algorithm and Picard iteration. Ice pressure is always assumed zero and frost heave is neglected. The new model is tested using data from an existing laboratory soil column freezing experiment and an ongoing field experiment in a high-elevation rangeland soil. A dimensionless impedance factor describing the effect of ice pore blocking on soil hydraulic conductivity is treated as a calibration parameter for both cases. Calculated values of total water content for the laboratory soil column freezing experiment compare well with measured values, especially during the early stages of the experiment, as is also found by others. Modeling statistics for the rangeland field experiment show varied performance for soil water content and excellent performance for soil temperature, in accordance with earlier results with an older version of the model.

  6. Solute transport modelling in a coupled water and heat flow system applied to cold regions hydrogeology

    NASA Astrophysics Data System (ADS)

    Frampton, Andrew; Destouni, Georgia

    2016-04-01

    In cold regions, flow in the unsaturated zone is highly dynamic with seasonal variability and changes in temperature, moisture, and heat and water fluxes, all of which affect ground freeze-thaw processes and influence transport of inert and reactive waterborne substances. In arctic permafrost environments, near-surface groundwater flow is further restricted to a relatively shallow and seasonally variable active layer, confined by perennially frozen ground below. The active layer is typically partially saturated with ice, liquid water and air, and is strongly dependent on seasonal temperature fluctuations, thermal forcing and infiltration patterns. Here there is a need for improved understanding of the mechanisms controlling subsurface solute transport in the partially saturated active layer zone. Studying solute transport in cold regions is relevant to improve the understanding of how natural and anthropogenic pollution may change as activities in arctic and sub-arctic regions increase. It is also particularly relevant for understanding how dissolved carbon is transported in coupled surface and subsurface hydrological systems under climate change, in order to better understand the permafrost-hydrological-carbon climate feedback. In this contribution subsurface solute transport under surface warming and degrading permafrost conditions is studied using a physically based model of coupled cryotic and hydrogeological flow processes combined with a particle tracking method. Changes in subsurface water flows and solute transport travel times are analysed for different modelled geological configurations during a 100-year warming period. Results show that for all simulated cases, the minimum and mean travel times increase non-linearly with warming irrespective of geological configuration and heterogeneity structure. The travel time changes are shown to depend on combined warming effects of increase in pathway length due to deepening of the active layer, reduced transport

  7. Lagrangian transport of water vapor and CFCs in a coupled Chemistry Climate Model

    NASA Astrophysics Data System (ADS)

    Hoppe, Charlotte; Müller, Rolf; Hoffmann, Lars; Konopka, Paul; Plöger, Felix; Grooß, Jens-Uwe

    2013-04-01

    We describe the implementation of a Lagrangian transport core in a chemistry climate model (CCM). Thereby we address the common problem of properly representing trace gas distributions in a classical Eulerian framework with a fixed model grid, particularly in regions with strong trace gas gradients. A prominent example is stratospheric water vapor, which is an important driver of surface climate change on decadal scales. In this case, the transport representation is particularly important in the tropical tropopause layer (TTL), where tropospheric air enters into the stratosphere. We have coupled the Chemical Lagrangian Model of the Stratosphere (CLaMS) with the ECHAM-MESSy Atmospheric Chemistry Model (EMAC). The latter includes the ECHAM5 climate model, and the MESSy interface, which allows for flexible coupling and switching between different submodels. The chemistry transport model CLaMS provides a fully Lagrangian transport representation to calculate constituent transport for an ensemble of air parcels that move along trajectories. To facilitate the calculation of long time-series a simplified chemistry scheme was implemented. Various studies show that the CLaMS model is particularly suited to properly represent dynamics and chemistry in the UT/LS region. The analysis of mean age of stratospheric air gives insight into the different transport characteristics of the Eulerian and the Lagrangian transport schemes. Mean age of air, calculated in both frameworks, is compared regarding the representation of important processes, i.e. descent in the polar vortex, upwelling in the tropical pipe, and isentropic in-mixing in subtropical regions. We also compared the zonal mean distributions and photochemical lifetimes of CFC-11 and CFC-12 with climatologies from different satellite experiments (ACE-FTS, HIRDLS, and MIPAS). CLaMS stratospheric water vapor distributions show remarkable differences compared to the stratospheric water vapor simulated by ECHAM, especially in

  8. Development of a Coupled Ocean-Hydrologic Model to Simulate Pollutant Transport in Singapore Coastal Waters

    NASA Astrophysics Data System (ADS)

    Chua, V. P.

    2015-12-01

    Intensive agricultural, economic and industrial activities in Singapore and Malaysia have made our coastal areas under high risk of water pollution. A coupled ocean-hydrologic model is employed to perform three-dimensional simulations of flow and pollutant transport in Singapore coastal waters. The hydrologic SWAT model is coupled with the coastal ocean SUNTANS model by outputting streamflow and pollutant concentrations from the SWAT model and using them as inputs for the SUNTANS model at common boundary points. The coupled model is calibrated with observed sea surface elevations and velocities, and high correlation coefficients that exceed 0.97 and 0.91 are found for sea surface elevations and velocities, respectively. The pollutants are modeled as Gaussian passive tracers, and are released at five upstream locations in Singapore coastal waters. During the Northeast monsoon, pollutants released in Source 1 (Johor River), Source 2 (Tiram River), Source 3 (Layang River) and Source 4 (Layau River) enter the Singapore Strait after 4 days of release and reach Sentosa Island within 9 days. Meanwhile, pollutants released in Source 5 (Kallang River) reach Sentosa Island after 4 days. During the Southwest monsoon, the dispersion time is roughly doubled, with pollutants from Sources 1 - 4 entering the Singapore Strait only after 12 days of release due to weak currents.

  9. Influence of surface water/groundwater interactions on stream and wetland water quality: analytical solutions for coupled contaminant transport equations

    NASA Astrophysics Data System (ADS)

    Melek Kazezyilmaz-Alhan, Cevza

    2014-05-01

    Wetlands are located in transitional zones between uplands and downstream flooded systems and surface water/groundwater interactions are frequently observed especially in riparian wetlands where the water level fluctuates frequently during the rainy season. Moreover, surface water/groundwater interactions also influence the characteristics of contaminant transport in pools and riffles, and in meandering type of streams. Therefore, it is important to investigate and solve these processes accurately to improve the prediction of downstream water quality. Although there are many experimental and numerical studies available in the literature which discuss and model the surface water/ground water interactions in streams and wetlands, very few analytical solutions have been conducted. Analytical solutions are helpful tools for verification of numerical solutions and they provide fast and accurate results for practical problems. Furthermore, they provide an understanding to the influence of each parameter in hydrological and contaminant transport models for streams and wetlands. In order to contribute to the research in understanding the behavior of water quality in streams and wetlands, analytical solutions are developed for the coupled contaminant transport equations of several transient storage and wetland models. Among these models are the wetland model WETland Solute TrANsport Dynamics (WETSAND) developed by Kazezyilmaz-Alhan et al. (2007), the transient storage models developed by Bencala and Walters (1983), and Kazezyilmaz-Alhan and Medina (2006). WETSAND is a general comprehensive wetland model, which has both surface flow and solute transport components. In this wetland model, water quality components are solved by advection-dispersion-reaction equations which incorporate surface water/groundwater interactions by including the incoming/outgoing mass due to the groundwater recharge/discharge. The transient storage model developed by Bencala and Walters (1983

  10. A fully coupled model for water-gas-heat reactive transport with methane oxidation in landfill covers.

    PubMed

    Ng, C W W; Feng, S; Liu, H W

    2015-03-01

    Methane oxidation in landfill covers is a complex process involving water, gas and heat transfer as well as microbial oxidation. The coupled phenomena of microbial oxidation, water, gas, and heat transfer are not fully understood. In this study, a new model is developed that incorporates water-gas-heat coupled reactive transport in unsaturated soil with methane oxidation. Effects of microbial oxidation-generated water and heat are included. The model is calibrated using published data from a laboratory soil column test. Moreover, a series of parametric studies are carried out to investigate the influence of microbial oxidation-generated water and heat, initial water content on methane oxidation efficiency. Computed and measured results of gas concentration and methane oxidation rate are consistent. It is found that the coupling effects between water-gas-heat transfer and methane oxidation are significant. Ignoring microbial oxidation-generated water and heat can result in a significant difference in methane oxidation efficiency by 100%.

  11. A fully coupled model for water-gas-heat reactive transport with methane oxidation in landfill covers.

    PubMed

    Ng, C W W; Feng, S; Liu, H W

    2015-03-01

    Methane oxidation in landfill covers is a complex process involving water, gas and heat transfer as well as microbial oxidation. The coupled phenomena of microbial oxidation, water, gas, and heat transfer are not fully understood. In this study, a new model is developed that incorporates water-gas-heat coupled reactive transport in unsaturated soil with methane oxidation. Effects of microbial oxidation-generated water and heat are included. The model is calibrated using published data from a laboratory soil column test. Moreover, a series of parametric studies are carried out to investigate the influence of microbial oxidation-generated water and heat, initial water content on methane oxidation efficiency. Computed and measured results of gas concentration and methane oxidation rate are consistent. It is found that the coupling effects between water-gas-heat transfer and methane oxidation are significant. Ignoring microbial oxidation-generated water and heat can result in a significant difference in methane oxidation efficiency by 100%. PMID:25489976

  12. Coupled Soil Water and Heat Transport Near the Land Surface in Arid and Semiarid Regions - Multi-Domain Modeling

    NASA Astrophysics Data System (ADS)

    Mohanty, Binayak; Yang, Zhenlei

    2016-04-01

    Understanding and simulating coupled water and heat transfer appropriately in the shallow subsurface is of vital significance for accurate prediction of soil evaporation that would improve the coupling between land surface and atmosphere, which consequently could enhance the reliability of weather as well as climate forecast. The theory of Philip and de Vries (1957), accounting for water vapor diffusion only, was considered physically incomplete and consequently extended and improved by several researchers by explicitly taking water vapor convection, dispersion or air flow into account. It is generally believed that the soil moisture is usually low in the near surface layer under highly transient field conditions, particularly in arid and semiarid regions, and that accurate characterization of water vapor transport is critical when modeling simultaneous water and heat transport in the shallow field soils. The first objective of this study is thus mainly to test existing coupled water and heat transport theories and to develop reasonable and simplified numerical models using field experimental data collected under semi-arid and arid hydro-climatic conditions. In addition, more complex multi-domain models are developed for ubiquitous heterogeneous terrestrial surfaces such as horizontal textural contrasts or structured heterogeneity including macropores (fractures, cracks, root channels, etc.). This would make coupled water and heat transfer models applicable in such non-homogeneous soils more meaningful and enhance the skill of land-atmosphere interaction models at a larger context.

  13. Kinetics of coupling water and cryoprotectant transport across cell membranes and applications to cryopreservation.

    PubMed

    Weng, Lindong; Li, Weizhong; Chen, Cong; Zuo, Jianguo

    2011-12-15

    Thermodynamic and kinetic models can provide a wealth of information on the physical response of living cells and tissues experiencing cryopreservation procedures. Both isothermal and nonisothermal models have been proposed so far, accompanied by experimental verification and cryoapplications. But the cryoprotective solution is usually assumed to be dilute and ideal in the models proposed in the literature. Additionally, few nonisothermal models are able to couple the transmembrane transport of water and cryoprotectant during cooling and warming of cells. To overcome these limitations, this study develops a whole new set of equations that can quantify the cotransport of water and cryoprotectant across cell membranes in the nondilute and nonideal solution during the freezing and thawing protocols. The new models proposed here can be simplified into ones consistent with the classic models if some specific assumptions are included. For cryobiological practice, they are applied to predict the volumetric change for imprinting control region (ICR) mouse spermatozoa and human corneal keratocytes in the freezing protocol. The new models can determine the intracellular concentration of cryoprotectant more precisely than others by abandoning the assumptions such as dilute and ideal solutions and nonpermeability of membranes to cryoprotectant. Further, the findings in this study will offer new insights into the physical response of cells undergoing cryopreservation. PMID:22039989

  14. Coupled transport protein systems.

    PubMed

    Thatcher, Jack D

    2013-04-16

    This set of animated lessons provides examples of how transport proteins interact in coupled systems to produce physiologic effects. The gastric pumps animation depicts the secretion of hydrochloric acid into the gastric lumen. The animation called glucose absorption depicts glucose absorption by intestinal epithelial cells. The CFTR animation explains how the cystic fibrosis conductance transmembrane regulator (CFTR) functions as a key component of a coupled system of transport proteins that clears the pulmonary system of mucus and inhaled particulates. These animations serve as valuable resources for any collegiate-level course that describes these processes. Courses that might use them include introductory biology, biochemistry, biophysics, cell biology, pharmacology, and physiology.

  15. Electric field-controlled water permeation coupled to ion transport through a nanopore.

    PubMed

    Dzubiella, J; Allen, R J; Hansen, J-P

    2004-03-15

    We report molecular dynamics simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na(+) concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium conditions, but the strong electric field caused by the ionic concentration gradient drives water molecules in. The density and structure of water in the pore are highly field dependent. In a typical simulation run, we observe a succession of cation passages through the pore, characterized by approximately bulk mobility. These ion passages reduce the electric field, until the pore empties of water and closes to further ion transport, thus providing a possible mechanism for biological ion channel gating.

  16. Electric field-controlled water permeation coupled to ion transport through a nanopore

    NASA Astrophysics Data System (ADS)

    Dzubiella, J.; Allen, R. J.; Hansen, J.-P.

    2004-03-01

    We report molecular dynamics simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na+ concentrations, as in a biological cell. The nanopore is impermeable to water under equilibrium conditions, but the strong electric field caused by the ionic concentration gradient drives water molecules in. The density and structure of water in the pore are highly field dependent. In a typical simulation run, we observe a succession of cation passages through the pore, characterized by approximately bulk mobility. These ion passages reduce the electric field, until the pore empties of water and closes to further ion transport, thus providing a possible mechanism for biological ion channel gating.

  17. Coupled full core neutron transport/CFD simulations of pressurized water reactors

    SciTech Connect

    Kochunas, B.; Stimpson, S.; Collins, B.; Downar, T.; Brewster, R.; Baglietto, E.; Yan, J.

    2012-07-01

    Recently as part of the CASL project, a capability to perform 3D whole-core coupled neutron transport and computational fluid dynamics (CFD) calculations was demonstrated. This work uses the 2D/1D transport code DeCART and the commercial CFD code STAR-CCM+. It builds on previous CASL work demonstrating coupling for smaller spatial domains. The coupling methodology is described along with the problem simulated and results are presented for fresh hot full power conditions. An additional comparison is made to an equivalent model that uses lower order T/H feedback to assess the importance and cost of high fidelity feedback to the neutronics problem. A simulation of a quarter core Combustion Engineering (CE) PWR core was performed with the coupled codes using a Fixed Point Gauss-Seidel iteration technique. The total approximate calculation requirements are nearly 10,000 CPU hours and 1 TB of memory. The problem took 6 coupled iterations to converge. The CFD coupled model and low order T/H feedback model compared well for global solution parameters, with a difference in the critical boron concentration and average outlet temperature of 14 ppm B and 0.94 deg. C, respectively. Differences in the power distribution were more significant with maximum relative differences in the core-wide pin peaking factor (Fq) of 5.37% and average relative differences in flat flux region power of 11.54%. Future work will focus on analyzing problems more relevant to CASL using models with less approximations. (authors)

  18. A geochemical transport model for thermo-hydro-chemical (THC) coupled processes with saline water

    NASA Astrophysics Data System (ADS)

    Xie, Mingliang; Kolditz, Olaf; Moog, Helge C.

    2011-02-01

    Anhydrous MgSO4 is considered as a potential sealing material for the isolation of high-level-waste repositories in salt rock. When an aqueous solution, usually a brine type, penetrates the sealing, different MgSO4 hydrates along with other mineral phases form, removing free water from the solution. The uptake of water leads to an overall increase of solid phase volume. If deformation is constrained, the pore volume decreases and permeability is reduced. In order to simulate such processes, especially for conditions without free water, a coupling between OpenGeoSys and thermodynamic equilibrium calculations were implemented on the basis of the commercially available thermodynamic simulator ChemApp and the object-oriented programming finite-element method simulator OpenGeoSys. ChemApp uses the Gibbs energy minimization approach for the geochemical reaction simulation. Based on this method, the thermodynamic equilibrium of geochemical reactions can be calculated by giving the amount of each system component and the molar Gibbs energy of formation for all the possible phases and phase constituents. Activity coefficients in high-saline solutions were calculated using the Pitzer formalism. This model has the potential to handle 1-D, 2-D, and 3-D saturated and nonsaturated thermo-hydro-chemical coupled processes even with highly saline solutions under complex conditions. The model was verified by numerical comparison with other simulators and applied for the modeling of SVV experimental data.

  19. Coupling water table fluctuation to mercury speciation and transport in wetland ecosystems

    NASA Astrophysics Data System (ADS)

    Branfireun, B. A.; Mitchell, C. P.

    2008-12-01

    Hydrological processes exert a first-order control over both the conditions required for mercury methylation to occur, and the transport of methylmercury from sites of production. In the recent literature, evidence has been presented that a relationship exists between water level fluctuation and mercury levels in aquatic organisms. These observations have led to the conclusion that this fluctuation is stimulating mercury methylation in littoral sediments and wetland ecosystems through the creation of favourable biogeochemical conditions. Using data from a range of wetland ecosystems, and several experiments that subjected wetland soils to fluctuating water levels, a relationship between water table fluctuation frequency and methylmercury production will be presented. Experimental data show that longer frequency wetting and drying periods result in greater methylmercury production relative to a static or high frequency fluctuation. It was also found that mercury methylation processes in wetland soils are able to sustain elevated pore water concentrations over repeated wetting and draining events. These data suggest that methylmercury export from wetlands is likely limited by the degree of hydrological connectivity rather than biogeochemical processes, highlighting the need to better understand the nature of hydrological linkages among wetlands and adjacent ecosystems.

  20. Coupled modeling of water transport and air-droplet interaction in the electrode of a proton exchange membrane fuel cell

    NASA Astrophysics Data System (ADS)

    Esposito, Angelo; Pianese, Cesare; Guezennec, Yann G.

    In this work, an accurate and computationally fast model for liquid water transport within a proton exchange membrane fuel cell (PEMFC) electrode is developed by lumping the space-dependence of the relevant variables. Capillarity is considered as the main transport mechanism within the gas diffusion layer (GDL). The novelty of the model lies in the coupled simulation of the water transport at the interface between gas diffusion layer and gas flow channel (GFC). This is achieved with a phenomenological description of the process that allows its simulation with relative simplicity. Moreover, a detailed two-dimensional visualization of such interface is achieved via geometric simulation of water droplets formation, growth, coalescence and detachment on the surface of the GDL. The model is useful for optimization analysis oriented to both PEMFC design and balance of plant. Furthermore, the accomplishment of reduced computational time and good accuracy makes the model suitable for control strategy implementation to ensure PEM fuel cells operation within optimal electrode water content.

  1. An Evaluation of Coupled Water and Heat Transport Models in the Vadose Zone with Different Assumptions and Processes

    NASA Astrophysics Data System (ADS)

    Yang, Z.; Mohanty, B.

    2014-12-01

    Understanding and simulating coupled water and heat transfer appropriately in the shallow subsurface is of vital significance for accurate prediction of soil evaporation that would improve the coupling between land surface and atmosphere, which consequently could enhance the reliability of weather and climate forecast. The theory of Philip and de Vries (1957), accounting for coupling between liquid water flow, vapor diffusion and heat transport, was considered physically incomplete and consequently extended by several researchers via taking into account more processes such as vapor convection, dispersion, air flow and dynamic phase change between liquid and vapor. Furthermore, the film flow process induced by adsorptive forces, which was also ignored in Philip and de Vries model for characterizing soil hydraulic parameters, was shown to be non-negligible for soil moisture and evaporation flux calculation in dry soils based on a recent synthetic analysis (Mohanty and Yang, 2013). In fact, the importance of these additional processes in arid and semiarid regions should be critically evaluated. Therefore, a general nonisothermal two-phase flow numerical model is developed to investigate the different conceptual model concepts, assumptions and processes regarding coupled water and heat transport in soils using two field data sets including Riverside, California and Audubon, Arizona. It is found that for the Riverside, California data sets, where the soil is relatively moist, the film flow effect is not very significant. However, for drier soils at the Audubon site in Arizona, the liquid film flow effect was significantly important. The airflow effect is important in both the Riverside site, California and Audubon, Arizona site data set and needs to be accounted for. In addition, the model taking into account non-equilibrium phase change effect is most complicated, however most accurate for both the sites in the study

  2. Simulating Water and Nutrient Transport in an Urbanizing Agricultural Watershed with Lake-Level Regulation Using a Coupled Modeling Approach

    NASA Astrophysics Data System (ADS)

    Chen, X.; Motew, M.; Booth, E.; Carpenter, S. R.; Steven, L. I.; Kucharik, C. J.

    2015-12-01

    The Yahara River basin located in southern Wisconsin is a watershed with long-term eutrophication issues due largely to a thriving dairy industry upstream of the Madison chain of lakes. Steady phosphorus loading from manure production and other sources has contributed directly to blue-green algae blooms and poor water quality in the lakes and river system, and is often viewed as the most important environmental problem to solve in the region. In this study, the daily streamflow and monthly nitrogen (N), sediment and phosphorus (P) transport, as well as the lake levels in the Yahara River basin are simulated using a physically-based hydrologic routing model: the Terrestrial Hydrology Model with Biogeochemistry (THMB). The original model includes representation of water and nitrogen transport but as part of this work, P transport and lake regulation are added into the model. The modified THMB model is coupled with the AgroIBIS-VSF agroecosystem model to represent dynamic coupling between agricultural management in the watershed, and N, P, and sediment transport to lakes and streams. We will present model calibration and validation results that demonstrate the hydrologic routing capability of THMB for a spatial resolution of 220m, several orders of magnitude finer than attempted previously with THMB. The calibrated modeling system is being used to simulate the impacts of climate change and land management on biogeochemistry in the Yahara watershed under four different pathways of change to the year 2070 (Yahara 2070). These scenarios are Abandonment and Renewal, Accelerated Innovation, Connected Communities and Nested Watersheds, which are used to better understand how future decision-making influences the provisioning and trade-offs of ecosystem services.

  3. Towards a Fully Distributed Characterization of Water Residence and Transit Time by Coupled Hydrology-Transport Modeling

    NASA Astrophysics Data System (ADS)

    Remondi, F.; Fatichi, S.; Burlando, P.

    2015-12-01

    Water residence and transit time are crucial elements in flow pathways and catchment response characterization. The temporal distribution of catchment transit times has been generally studied and modelled with lumped parameter approaches. However, understanding the dominant controls in a more holistic manner requires attention to the spatially distributed catchment properties also in relation to their control on the basin response to different type of precipitation events. A tool that looks both at the time and space distribution of water residence and transport can be useful for predicting water and solute fluxes and ultimately for better understanding the dependence of catchment transit and residence times on geomorphological and climatic factors. To this purpose we couple a fully distributed, yet essential, process-based watershed model with a component to simulate solute transport. Key features of the developed tool include: (a) reduced complexity spatially-distributed hydrological model; (b) spatially-distributed water age and conservative tracer concentration; (c) possibility to explicitly compute transit time distributions for different precipitation events and locations. The presented framework is tested on the Plynlimon watershed (UK), where long-term records of hydrological variables are available. Among them, discharge and chloride concentration are used to investigate the model behavior. We present the integrated model concept, the underlying methodologies, the results from the case study application, as well as preliminary virtual experiments that allow exploring the full statistical space of travel and residence times.

  4. Coupling of water and carbon transport in trees: -Could water limitations of phloem transport speed up carbon starvation and tree mortality?

    NASA Astrophysics Data System (ADS)

    Sevanto, S.; McDowell, N. G.; Dickman, L. T.; Pangle, R.; Pockman, W.

    2011-12-01

    Understanding the mechanisms behind tree mortality is increasingly important because climate change appears to be increasing drought severity and duration worldwide, with concomitant increases in mortality. Carbon starvation is one of the mechanisms suggested to be responsible for mortality, especially for species that close stomata at low xylem water tensions. Such plants would be under negative carbon balance during drought. Carbohydrate transport in plants relies on the availability of apoplastic water and therefore, shortage of water could lead to inability to distribute sugars and speed up carbon starvation even if carbohydrate reserves existed. To test these ideas we conducted a greenhouse study where pinon pine (Pinus edulis) trees were killed using two treatments: water limitation (complete drought) and carbon limitation (complete darkness). We collected tissue samples for non-structural carbohydrate content analysis weekly and monitored changes in xylem and phloem water potentials using stem diameter variation measurements. To follow changes in the physiological status of the trees we measured shoot gas exchange, leaf water potential and sap flow rate. Carbon-limited trees continued respiring at relatively high rates and maintained both xylem and phloem transport despite rapidly diminishing carbohydrate pools. Water-limited trees, on the other hand, exhibited reduced respiration and xylem and phloem transport rates as soon as drought inhibited stomatal opening; even before any significant drop in leaf water potential. This suggests that respirationmetabolic rate is strongly controlled by soil water availability, and instead of speeding up mortality, reduced carbohydrate transport and utilization rate may be a valuable strategy to enhance tree survival during long droughts.

  5. The Coupled Mars Dust and Water Cycles: Understanding How Clouds Affect the Vertical Distribution and Meridional Transport of Dust and Water.

    NASA Technical Reports Server (NTRS)

    Kahre, M. A.

    2015-01-01

    The dust and water cycles are crucial to the current Martian climate, and they are coupled through cloud formation. Dust strongly impacts the thermal structure of the atmosphere and thus greatly affects atmospheric circulation, while clouds provide radiative forcing and control the hemispheric exchange of water through the modification of the vertical distributions of water and dust. Recent improvements in the quality and sophistication of both observations and climate models allow for a more comprehensive understanding of how the interaction between the dust and water cycles (through cloud formation) affects the dust and water cycles individually. We focus here on the effects of clouds on the vertical distribution of dust and water, and how those vertical distributions control the net meridional transport of water. For this study, we utilize observations of temperature, dust and water ice from the Mars Climate Sounder (MCS) on the Mars Reconnaissance Orbiter (MRO) combined with the NASA ARC Mars Global Climate Model (MGCM). We demonstrate that the magnitude and nature of the net meridional transport of water between the northern and southern hemispheres during NH summer is sensitive to the vertical structure of the simulated aphelion cloud belt. We further examine how clouds influence the atmospheric thermal structure and thus the vertical structure of the cloud belt. Our goal is to identify and understand the importance of radiative/dynamic feedbacks due to the physical processes involved with cloud formation and evolution on the current climate of Mars.

  6. The Coupled Mars Dust and Water Cycles: Understanding How Clouds Affect the Vertical Distribution and Meridional Transport of Dust and Water

    NASA Astrophysics Data System (ADS)

    Kahre, M. A.

    2015-12-01

    The dust and water cycles are crucial to the current Martian climate, and they are coupled through cloud formation. Dust strongly impacts the thermal structure of the atmosphere and thus greatly affects atmospheric circulation, while clouds provide radiative forcing and control the hemispheric exchange of water through the modification of the vertical distributions of water and dust. Recent improvements in the quality and sophistication of both observations and climate models allow for a more comprehensive understanding of how the interaction between the dust and water cycles (through cloud formation) affects the dust and water cycles individually. We focus here on the effects of clouds on the vertical distribution of dust and water, and how those vertical distributions control the net meridional transport of water. For this study, we utilize observations of temperature, dust and water ice from the Mars Climate Sounder (MCS) on the Mars Reconnaissance Orbiter (MRO) combined with the NASA ARC Mars Global Climate Model (MGCM). We demonstrate that the magnitude and nature of the net meridional transport of water between the northern and southern hemispheres during NH summer is sensitive to the vertical structure of the simulated aphelion cloud belt. We further examine how clouds influence the atmospheric thermal structure and thus the vertical structure of the cloud belt. Our goal is to identify and understand the importance of radiative/dynamic feedbacks due to the physical processes involved with cloud formation and evolution on the current climate of Mars.

  7. Coupled Fluid Energy Solute Transport

    1992-02-13

    CFEST is a Coupled Fluid, Energy, and Solute Transport code for the study of a multilayered, nonisothermal ground-water system. It can model discontinuous as well as continuous layers, time-dependent and constant source/sinks, and transient as well as steady-state flow. The finite element method is used for analyzing isothermal and nonisothermal events in a confined aquifer system. Only single-phase Darcian flow is considered. In the Cartesian coordinate system, flow in a horizontal plane, in a verticalmore » plane, or in a fully three-dimensional region can be simulated. An option also exists for the axisymmetric analysis of a vertical cross section. The code employs bilinear quadrilateral elements in all two dimensional analyses and trilinear quadrilateral solid elements in three dimensional simulations. The CFEST finite element formulation can approximate discontinuities, major breaks in slope or thickness, and fault zones in individual hydrogeologic units. The code accounts for heterogeneity in aquifer permeability and porosity and accommodates anisotropy (collinear with the Cartesian coordinates). The variation in the hydraulic properties is described on a layer-by-layer basis for the different hydrogeologic units. Initial conditions can be prescribed hydraulic head or pressure, temperature, or concentration. CFEST can be used to support site, repository, and waste package subsystem assessments. Some specific applications are regional hydrologic characterization; simulation of coupled transport of fluid, heat, and salinity in the repository region; consequence assessment due to natural disruption or human intrusion scenarios in the repository region; flow paths and travel-time estimates for transport of radionuclides; and interpretation of well and tracer tests.« less

  8. Micro-Scale Simulation of Water Transport in Porous Media Coupled with Phase Change

    NASA Astrophysics Data System (ADS)

    Etemad, Sahand; Behrang, Arash; Mohammadmoradi, Peyman; Hejazi, Hossein; Kantzas, Apostolos

    2015-11-01

    Sub-pore scale modeling of flow in porous media is gaining momentum. The concept of Digital Core Analysis deals with measurements of virtual core and the purpose of such modeling is to replace conventional and special core analysis when the latter are not feasible. Single phase flow phenomena are nowadays fairly easy to model given a good representation of the porous medium by its digital counterpart. Two phase flow modeling has proven more difficult to represent due to the complexities introduced by the insert of interfaces. These problems were at least partially overcome by the implementation of the ``Volume of Fluid'' method. OpenFOAM is the CFD package of choice in this work. The aforementioned approach is currently being extended in the modeling of phase change within a porous medium. Surface roughness is introduced by the incorporation of wedges of variable density and amplitude on the pore surface. A further introduced complication is that the individual grains are of different mineralogy and thus of different wettability. The problem of steam condensation in such media is addressed. It is observed that steam condenses first in the smallest of wedges, which act a nucleation sites. Water spreads on water-wet surfaces. Snap-off is observed in several cases leading to temporary trapping of vapor. Grid size effects are also addressed. The application of this modeling effort is the condensation of steam in thermal recovery methods.

  9. Modeling coupled water flow, solute transport and geochemical reactions affecting heavy metal migration in a podzol soil

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Many or most subsurface pollution problems at the field scale involve such simultaneous processes as water flow, multicomponent solute transport, heat transport and biogeochemical processes and reactions. Process-based models that integrate these various processes can be valuable tools for investiga...

  10. Interpretation of MSL REMS data using 1D coupled heat and water vapor transport model of Mars subsurface

    NASA Astrophysics Data System (ADS)

    Gloesener, Elodie; Karatekin, Özgür; Dehant, Véronique

    2016-04-01

    MSL Rover Environmental Monitoring Station (REMS) performed high-resolution measurements of temperature and relative humidity during more than one Martian year. In this work, a 1D subsurface model is used to study water vapor exchange between the atmosphere and the subsurface at Gale crater using REMS data. The thermal model used includes several layers of varying thickness with depth and properties that can be changed to correspond to those of Martian rocks at locations studied. It also includes the transport of water vapor through porous Martian regolith and the different phases considered are vapor, ice and adsorbed H2O. The total mass flux is given by the sum of diffusive and advective transport. The role of an adsorbing regolith on water transfer as well as the range of parameters with significant effect on water transport in Martian conditions are investigated. In addition, kinetics of the adsorption process is considered to examine its influence on the water vapor exchange between the subsurface and the atmosphere.

  11. Cation-Coupled Bicarbonate Transporters

    PubMed Central

    Aalkjaer, Christian; Boedtkjer, Ebbe; Choi, Inyeong; Lee, Soojung

    2016-01-01

    Cation-coupled HCO3− transport was initially identified in the mid-1970s when pioneering studies showed that acid extrusion from cells is stimulated by CO2/HCO3− and associated with Na+ and Cl− movement. The first Na+-coupled bicarbonate transporter (NCBT) was expression-cloned in the late 1990s. There are currently five mammalian NCBTs in the SLC4-family: the electrogenic Na,HCO3-cotransporters NBCe1 and NBCe2 (SLC4A4 and SLC4A5 gene products); the electroneutral Na,HCO3-cotransporter NBCn1 (SLC4A7 gene product); the Na+-driven Cl,HCO3-exchanger NDCBE (SLC4A8 gene product); and NBCn2/NCBE (SLC4A10 gene product), which has been characterized as an electroneutral Na,HCO3-cotransporter or a Na+-driven Cl,HCO3-exchanger. Despite the similarity in amino acid sequence and predicted structure among the NCBTs of the SLC4-family, they exhibit distinct differences in ion dependency, transport function, pharmacological properties, and interactions with other proteins. In epithelia, NCBTs are involved in transcellular movement of acid-base equivalents and intracellular pH control. In nonepithelial tissues, NCBTs contribute to intracellular pH regulation; and hence, they are crucial for diverse tissue functions including neuronal discharge, sensory neuron development, performance of the heart, and vascular tone regulation. The function and expression levels of the NCBTs are generally sensitive to intracellular and systemic pH. Animal models have revealed pathophysiological roles of the transporters in disease states including metabolic acidosis, hypertension, visual defects, and epileptic seizures. Studies are being conducted to understand the physiological consequences of genetic polymorphisms in the SLC4-members, which are associated with cancer, hypertension, and drug addiction. Here, we describe the current knowledge regarding the function, structure, and regulation of the mammalian cation-coupled HCO3− transporters of the SLC4-family. PMID:25428855

  12. Coupled Neutron Transport for HZETRN

    NASA Technical Reports Server (NTRS)

    Slaba, Tony C.; Blattnig, Steve R.

    2009-01-01

    Exposure estimates inside space vehicles, surface habitats, and high altitude aircrafts exposed to space radiation are highly influenced by secondary neutron production. The deterministic transport code HZETRN has been identified as a reliable and efficient tool for such studies, but improvements to the underlying transport models and numerical methods are still necessary. In this paper, the forward-backward (FB) and directionally coupled forward-backward (DC) neutron transport models are derived, numerical methods for the FB model are reviewed, and a computationally efficient numerical solution is presented for the DC model. Both models are compared to the Monte Carlo codes HETC-HEDS, FLUKA, and MCNPX, and the DC model is shown to agree closely with the Monte Carlo results. Finally, it is found in the development of either model that the decoupling of low energy neutrons from the light particle transport procedure adversely affects low energy light ion fluence spectra and exposure quantities. A first order correction is presented to resolve the problem, and it is shown to be both accurate and efficient.

  13. Coupled transport in rotor models

    NASA Astrophysics Data System (ADS)

    Iubini, S.; Lepri, S.; Livi, R.; Politi, A.

    2016-08-01

    Steady nonequilibrium states are investigated in a one-dimensional setup in the presence of two thermodynamic currents. Two paradigmatic nonlinear oscillators models are investigated: an XY chain and the discrete nonlinear Schrödinger equation. Their distinctive feature is that the relevant variable is an angle in both cases. We point out the importance of clearly distinguishing between energy and heat flux. In fact, even in the presence of a vanishing Seebeck coefficient, a coupling between (angular) momentum and energy arises, mediated by the unavoidable presence of a coherent energy flux. Such a contribution is the result of the ‘advection’ induced by the position-dependent angular velocity. As a result, in the XY model, the knowledge of the two diagonal elements of the Onsager matrix suffices to reconstruct its transport properties. The analysis of the nonequilibrium steady states finally allows to strengthen the connection between the two models.

  14. Documentation and verification of VST2D; a model for simulating transient, Variably Saturated, coupled water-heat-solute Transport in heterogeneous, anisotropic 2-Dimensional, ground-water systems with variable fluid density

    USGS Publications Warehouse

    Friedel, Michael J.

    2001-01-01

    This report describes a model for simulating transient, Variably Saturated, coupled water-heatsolute Transport in heterogeneous, anisotropic, 2-Dimensional, ground-water systems with variable fluid density (VST2D). VST2D was developed to help understand the effects of natural and anthropogenic factors on quantity and quality of variably saturated ground-water systems. The model solves simultaneously for one or more dependent variables (pressure, temperature, and concentration) at nodes in a horizontal or vertical mesh using a quasi-linearized general minimum residual method. This approach enhances computational speed beyond the speed of a sequential approach. Heterogeneous and anisotropic conditions are implemented locally using individual element property descriptions. This implementation allows local principal directions to differ among elements and from the global solution domain coordinates. Boundary conditions can include time-varying pressure head (or moisture content), heat, and/or concentration; fluxes distributed along domain boundaries and/or at internal node points; and/or convective moisture, heat, and solute fluxes along the domain boundaries; and/or unit hydraulic gradient along domain boundaries. Other model features include temperature and concentration dependent density (liquid and vapor) and viscosity, sorption and/or decay of a solute, and capability to determine moisture content beyond residual to zero. These features are described in the documentation together with development of the governing equations, application of the finite-element formulation (using the Galerkin approach), solution procedure, mass and energy balance considerations, input requirements, and output options. The VST2D model was verified, and results included solutions for problems of water transport under isohaline and isothermal conditions, heat transport under isobaric and isohaline conditions, solute transport under isobaric and isothermal conditions, and coupled water

  15. Moss hair water transport

    NASA Astrophysics Data System (ADS)

    Pan, Zhao; Wu, Nan; Hurd, Randy; Thomson, Scott; Pitt, William; Truscott, Tadd

    2013-11-01

    We present an investigation of water transportation on a moss (Syntrichia caninervis) indigenous to temperate deserts. The moss typically appears to be in a dry, brown state, but is rehydrated by water during the wet season, making the desert green. Small hairs (500-2000 μm in length, and 40 μm in diameter, d) growing out from the tip of the moss leaves transport water back to the leaves. Through high speed observations and mathematical modeling it appears that this transportation is driven by two different mechanisms. 1) Droplet transport is achieved in three ways: i) A large (10d) droplet attached between two intersecting fibers will move toward the bases of the leaves by the changing angle between the two hairs. ii) The shape of the moss hair is conical, thicker at the base, producing a gradient that moves fluid (5d) toward the leaf similar to cactus spines. iii) We also observe that in some cases a Plateau-Rayleigh instability trigger a series of droplets moving toward the base. 2) Micro-grooves on the moss hair transport a film of water along the moss hair when larger droplets are not available. These various water transportation strategies combine to help the moss to survive in the desert and provide valuable insight.

  16. Thermodynamically coupled mass transport processes in a saturated clay

    SciTech Connect

    Carnahan, C.L.

    1984-11-01

    Gradients of temperature, pressure, and fluid composition in saturated clays give rise to coupled transport processes (thermal and chemical osmosis, thermal diffusion, ultrafiltration) in addition to the direct processes (advection and diffusion). One-dimensional transport of water and a solute in a saturated clay subjected to mild gradients of temperature and pressure was simulated numerically. When full coupling was accounted for, volume flux (specific discharge) was controlled by thermal osmosis and chemical osmosis. The two coupled fluxes were oppositely directed, producing a point of stagnation within the clay column. Solute flows were dominated by diffusion, chemical osmosis, and thermal osmosis. Chemical osmosis produced a significant flux of solute directed against the gradient of solute concentration; this effect reduced solute concentrations relative to the case without coupling. Predictions of mass transport in clays at nuclear waste repositories could be significantly in error if coupled transport processes are not accounted for. 14 references, 8 figures, 1 table.

  17. Coupled transport processes in semipermeable media

    SciTech Connect

    Carnahan, C.L.; Jacobsen, J.S.

    1990-04-01

    The thermodynamics of irreversible processes (TTIP) is used to derive governing equations and phenomenological equations for transport processes and chemical reactions in water-saturated semipermeable media. TTIP is based on three fundamental postulates. The first postulate, the assumption of local equilibrium, allows the formulation of balance equations for entropy. These equations are the bases for the derivation of governing equations for the thermodynamic variables, temperature, pressure, and composition. The governing equations involve vector fluxes of heat and mass and scalar rates of chemical reactions; in accordance with the second postulate of TTIP, these fluxes and rates are related, respectively, to all scalar driving forces (gradients of thermodynamic variables) acting within the system. The third postulate of TTIP states equality (the Onsager reciprocal relations) between certain of the phenomenological coefficients relating forces and fluxes. The description by TTIP of a system undergoing irreversible processes allows consideration of coupled transport processes such as thermal osmosis, chemical osmosis, and ultrafiltration. The coupled processes can make significant contributions to flows of mass and energy in slightly permeable, permselective geological materials such as clays and shales.

  18. Fuel cell water transport

    DOEpatents

    Vanderborgh, Nicholas E.; Hedstrom, James C.

    1990-01-01

    The moisture content and temperature of hydrogen and oxygen gases is regulated throughout traverse of the gases in a fuel cell incorporating a solid polymer membrane. At least one of the gases traverses a first flow field adjacent the solid polymer membrane, where chemical reactions occur to generate an electrical current. A second flow field is located sequential with the first flow field and incorporates a membrane for effective water transport. A control fluid is then circulated adjacent the second membrane on the face opposite the fuel cell gas wherein moisture is either transported from the control fluid to humidify a fuel gas, e.g., hydrogen, or to the control fluid to prevent excess water buildup in the oxidizer gas, e.g., oxygen. Evaporation of water into the control gas and the control gas temperature act to control the fuel cell gas temperatures throughout the traverse of the fuel cell by the gases.

  19. Physiological and ecological implications of coupled heat and water transport mechanisms of endotherms and tundra vegetation. Progress report

    SciTech Connect

    Porter, W.P.; Stewart, W.E.

    1986-01-01

    This research seeks to extend a current quantitative general heat and mass transfer model developed for the porous insulation of endotherms to include the porous media of tundra vegetation, to test the model's predictions for endotherm heat generation requirements and water loss rates for different insulations under conditions measured in the laboratory and in the field on various inanimate objects and live endotherms, and to integrate the porous media model with microclimate models to calculate heat and mass fluxes through the low canopies of tundra vegetation and the soil. 9 refs., 6 figs.

  20. Coupled electron-photon radiation transport

    SciTech Connect

    Lorence, L.; Kensek, R.P.; Valdez, G.D.; Drumm, C.R.; Fan, W.C.; Powell, J.L.

    2000-01-17

    Massively-parallel computers allow detailed 3D radiation transport simulations to be performed to analyze the response of complex systems to radiation. This has been recently been demonstrated with the coupled electron-photon Monte Carlo code, ITS. To enable such calculations, the combinatorial geometry capability of ITS was improved. For greater geometrical flexibility, a version of ITS is under development that can track particles in CAD geometries. Deterministic radiation transport codes that utilize an unstructured spatial mesh are also being devised. For electron transport, the authors are investigating second-order forms of the transport equations which, when discretized, yield symmetric positive definite matrices. A novel parallelization strategy, simultaneously solving for spatial and angular unknowns, has been applied to the even- and odd-parity forms of the transport equation on a 2D unstructured spatial mesh. Another second-order form, the self-adjoint angular flux transport equation, also shows promise for electron transport.

  1. Water intensity of transportation.

    PubMed

    King, Carey W; Webber, Michael E

    2008-11-01

    As the need for alternative transportation fuels increases, it is important to understand the many effects of introducing fuels based upon feedstocks other than petroleum. Water intensity in "gallons of water per mile traveled" is one method to measure these effects on the consumer level. In this paper we investigate the water intensity for light duty vehicle (LDV) travel using selected fuels based upon petroleum, natural gas, unconventional fossil fuels, hydrogen, electricity, and two biofuels (ethanol from corn and biodiesel from soy). Fuels more directly derived from fossil fuels are less water intensive than those derived either indirectly from fossil fuels (e.g., through electricity generation) or directly from biomass. The lowest water consumptive (<0.15 gal H20/mile) and withdrawal (<1 gal H2O/mile) rates are for LDVs using conventional petroleum-based gasoline and diesel, nonirrigated biofuels, hydrogen derived from methane or electrolysis via nonthermal renewable electricity, and electricity derived from nonthermal renewable sources. LDVs running on electricity and hydrogen derived from the aggregate U.S. grid (heavily based upon fossil fuel and nuclear steam-electric power generation) withdraw 5-20 times and consume nearly 2-5 times more water than by using petroleum gasoline. The water intensities (gal H20/mile) of LDVs operating on biofuels derived from crops irrigated in the United States at average rates is 28 and 36 for corn ethanol (E85) for consumption and withdrawal, respectively. For soy-derived biodiesel the average consumption and withdrawal rates are 8 and 10 gal H2O/mile. PMID:19031873

  2. Coupled experimetal and theoretical study of photon absorption and charge transport in BiVO4 photoanodes for solar water splitting

    NASA Astrophysics Data System (ADS)

    Ping, Yuan; Kim, Tae Woo; Galli, Giulia; Choi, Kyoung-Shin

    Bismuth vanadate (BiVO4) has been identified as one of the most promising photoanode materials for water-splitting photoelectrochemical cells. The major limitations of BiVO4 are its relatively wide bandgap (2.5 eV) and low electron mobility (0.2 cm-2V-2S-1), which limit its solar-to-hydrogen conversion efficiency. In this talk we will present the results of a coupled experimental and ab initio theoretical study showing that nitrogen doping together with extra oxygen vacancies lead to both a reduction of BiVO4 band gap and to an increase of the majority carrier density and mobility. In turn these improvements lead to the applied bias photon-to-current efficiency over 2%, a record for a single oxide photon absorber, to the best of our knowledge. The ``codoping'' method adopted in our work could also be applied to simultaneously enhance photon absorption and charge transport in other oxides, providing new possibilities for photocatalytic materials. This work was supported by the National Science Foundation (NSF) under the NSF Center (CHE-1305124). Computer time was provided by NERSC.

  3. Coupled transport processes in semipermeable media

    SciTech Connect

    Jacobsen, J.S.; Carnahan, C.L.

    1990-04-01

    A numerical simulator has been developed to investigate the effects of coupled processes on heat and mass transport in semipermeable media. The governing equations on which the simulator is based were derived using the thermodynamics of irreversible processes. The equations are nonlinear and have been solved numerically using the n-dimensional Newton's method. As an example of an application, the numerical simulator has been used to investigate heat and solute transport in the vicinity of a heat source buried in a saturated clay-like medium, in part to study solute transport in bentonite packing material surrounding a nuclear waste canister. The coupled processes considered were thermal filtration, thermal osmosis, chemical osmosis and ultrafiltration. In the simulations, heat transport by coupled processes was negligible compared to heat conduction, but pressure and solute migration were affected. Solute migration was retarded relative to the uncoupled case when only chemical osmosis was considered. When both chemical osmosis and thermal osmosis were included, solute migration was enhanced. 18 refs., 20 figs.

  4. Mixing and transport. [Water pollution

    SciTech Connect

    Roberts, P.J.W.

    1982-06-01

    The mixing and transport of water pollution is the subject of this literature review with 110 references. The environmental transport of pollutants is examined in streams, rivers, reservoirs, ponds, estuaries, salt marshes and coastal waters. The dynamics of fluid flow, and the physical properties of jets, plumes, and stratified fluids are discussed. (KRM)

  5. Students' Conceptions of Water Transport

    ERIC Educational Resources Information Center

    Rundgren, Carl-Johan; Rundgren, Shu-Nu Chang; Schonborn, Konrad J.

    2010-01-01

    Understanding diffusion of water into and out of the cell through osmosis is fundamental to the learning and teaching of biology. Although this process is thought of as occurring directly across the lipid bilayer, the majority of water transport is actually mediated by specialised transmembrane water-channels called aquaporins. This study…

  6. Plasma transport theory spanning weak to strong coupling

    SciTech Connect

    Daligault, Jérôme; Baalrud, Scott D.

    2015-06-29

    We describe some of the most striking characteristics of particle transport in strongly coupled plasmas across a wide range of Coulomb coupling strength. We then discuss the effective potential theory, which is an approximation that was recently developed to extend conventional weakly coupled plasma transport theory into the strongly coupled regime in a manner that is practical to evaluate efficiently.

  7. Spin transport in coupled spinor Bose gases

    SciTech Connect

    McGuirk, J. M.

    2010-07-15

    We report direct measurements of spin transport in a trapped, partially condensed spinor Bose gas. Detailed analyses of spin flux in this out-of-equilibrium quantum gas are performed by monitoring the flow of atoms in different hyperfine spin states. The main mechanisms for motion in this system are exchange scattering and potential energy inhomogeneity, which lead to spin waves in the normal component and domain formation in the condensate. We find a large discrepancy in domain formation time scales with those predicted by potential-driven formation, indicating strong coupling of the condensate to the normal component spin wave.

  8. A coupled energy transport and hydrological model for urban canopies

    NASA Astrophysics Data System (ADS)

    Wang, Z.; Bou-Zeid, E.; Smith, J. A.

    2011-12-01

    Urban land-atmosphere interaction has been attracting more research efforts in order to understand the complex physics of flow and mass and heat transport in urban surfaces and the lower urban atmosphere. In this work, we developed and implemented a new physically-based single-layer urban canopy model, coupling the surface exchange of energy and the subsurface transport of water/soil moisture. The new model incorporates sub-facet heterogeneity for each urban surface (roof, wall or ground). This better simulates the energy transport in urban canopy layers, especially over low-intensity built (suburban type) terrains that include a significant fraction of vegetated surfaces. We implemented detailed urban hydrological models for both natural terrains (bare soil and vegetation) and porous engineered materials with water-holding capacity (concrete, gravel, etc). The skill of the new scheme was tested against experimental data collected through a wireless sensor network deployed over the campus of Princeton University. The model performance was found to be robust and insensitive to changes in weather conditions or seasonal variability. Predictions of the volumetric soil water content were also in good agreement with field measurements, highlighting the model capability of capturing subsurface water transport for urban lawns. The new model was also applied to a case study assessing different strategies, i.e. white versus green roofs, in the mitigation of urban heat island effect.

  9. The human proton-coupled folate transporter

    PubMed Central

    Desmoulin, Sita Kugel; Hou, Zhanjun; Gangjee, Aleem; Matherly, Larry H.

    2012-01-01

    This review summarizes the biology of the proton-coupled folate transporter (PCFT). PCFT was identified in 2006 as the primary transporter for intestinal absorption of dietary folates, as mutations in PCFT are causal in hereditary folate malabsorption (HFM) syndrome. Since 2006, there have been major advances in understanding the mechanistic roles of critical amino acids and/or domains in the PCFT protein, many of which were identified as mutated in HFM patients, and in characterizing transcriptional control of the human PCFT gene. With the recognition that PCFT is abundantly expressed in human tumors and is active at pHs characterizing the tumor microenvironment, attention turned to exploiting PCFT for delivering novel cytotoxic antifolates for solid tumors. The finding that pemetrexed is an excellent PCFT substrate explains its demonstrated clinical efficacy for mesothelioma and non-small cell lung cancer, and prompted development of more PCFT-selective tumor-targeted 6-substituted pyrrolo[2,3-d]pyrimidine antifolates that derive their cytotoxic effects by targeting de novo purine nucleotide biosynthesis. PMID:22954694

  10. Influence of surfactants on unsaturated water flow and solute transport

    NASA Astrophysics Data System (ADS)

    Karagunduz, Ahmet; Young, Michael H.; Pennell, Kurt D.

    2015-04-01

    Surfactants can reduce soil water retention by changing the surface tension of water and the contact angle between the liquid and solid phases. As a result, water flow and solute transport in unsaturated soil may be altered in the presence of surfactants. In this study, the effects of a representative nonionic surfactant, Triton X-100, on coupled water flow and nonreactive solute transport during unsaturated flow conditions were evaluated. Batch reactor experiments were conducted to measure the surfactant sorption characteristics, while unsaturated transport experiments were performed in columns packed with 40-270 mesh Ottawa sand at five initial water contents. Following the introduction of surfactant solution, the rate of water percolation through the sand increased; however, this period of rapid water drainage was followed by decreased water percolation due to the reduction in soil water content and the corresponding decrease in unsaturated hydraulic conductivity behind the surfactant front. The observed changes in water percolation occurred sequentially, and resulted in faster nonreactive solute transport than was observed in the absence of surfactant. A one-dimensional mathematical model accurately described coupled water flow, surfactant, and solute transport under most experimental conditions. Differences between model predictions and experimental data were observed in the column study performed at the lowest water content (0.115 cm3/cm3), which was attributed to surfactant adsorption at the air-water interface. These findings demonstrate the potential influence of surfactants additives on unsaturated water flow and solute transport in soils, and demonstrate a methodology to couple these processes in a predictive modeling tool.

  11. Distinct Transport Regimes for Two Elastically Coupled Molecular Motors

    NASA Astrophysics Data System (ADS)

    Berger, Florian; Keller, Corina; Klumpp, Stefan; Lipowsky, Reinhard

    2012-05-01

    Cooperative cargo transport by two molecular motors involves an elastic motor-motor coupling, which can reduce the motors’ velocity and/or enhance their unbinding from the filament. We show theoretically that these interference effects lead, in general, to four distinct transport regimes. In addition to a weak coupling regime, kinesin and dynein motors are found to exhibit a strong coupling and an enhanced unbinding regime, whereas myosin motors are predicted to attain a reduced velocity regime. All of these regimes, which we derive by explicit calculations and general time scale arguments, can be explored experimentally by varying the elastic coupling strength.

  12. Development, Testing, and Application of a Coupled Hydrodynamic Surface-Water/Groundwater Model (FTLOADDS) with Heat and Salinity Transport in the Ten Thousand Islands/Picayune Strand Restoration Project Area, Florida

    USGS Publications Warehouse

    Swain, Eric D.; Decker, Jeremy D.

    2009-01-01

    A numerical model application was developed for the coastal area inland of the Ten Thousand Islands (TTI) in southwestern Florida using the Flow and Transport in a Linked Overland/Aquifer Density-Dependent System (FTLOADDS) model. This model couples a two-dimensional dynamic surface-water model with a three-dimensional groundwater model, and has been applied to several locations in southern Florida. The model application solves equations for salt transport in groundwater and surface water, and also simulates surface-water temperature using a newly enhanced heat transport algorithm. One of the purposes of the TTI application is to simulate hydrologic factors that relate to habitat suitability for the West Indian Manatee. Both salinity and temperature have been shown to be important factors for manatee survival. The inland area of the TTI domain is the location of the Picayune Strand Restoration Project, which is designed to restore predevelopment hydrology through the filling and plugging of canals, construction of spreader channels, and the construction of levees and pump stations. The effects of these changes are simulated to determine their effects on manatee habitat. The TTI application utilizes a large amount of input data for both surface-water and groundwater flow simulations. These data include topography, frictional resistance, atmospheric data including rainfall and air temperature, aquifer properties, and boundary conditions for tidal levels, inflows, groundwater heads, and salinities. Calibration was achieved by adjusting the parameters having the largest uncertainty: surface-water inflows, the surface-water transport dispersion coefficient, and evapotranspiration. A sensitivity analysis did not indicate that further parameter changes would yield an overall improvement in simulation results. The agreement between field data from GPS-tracked manatees and TTI application results demonstrates that the model can predict the salinity and temperature

  13. CHARACTERIZING COUPLED CHARGE TRANSPORT WITH MULTISCALE MOLECULAR DYNAMICS

    SciTech Connect

    Swanson, Jessica

    2011-08-31

    This is the final progress report for Award DE-SC0004920, entitled 'Characterizing coupled charge transport with multi scale molecular dynamics'. The technical abstract will be provided in the uploaded report.

  14. Flux coupling in the human serotonin transporter.

    PubMed Central

    Adams, Scott V; DeFelice, Louis J

    2002-01-01

    The serotonin (5-hydroxytryptamine; 5HT) transporter (SERT) catalyzes the movement of 5HT across cellular membranes. In the brain, SERT clears 5HT from extracellular spaces, modulating the strength and duration of serotonergic signaling. SERT is also an important pharmacological target for antidepressants and drugs of abuse. We have studied the flux of radio-labeled 5HT through the transporter stably expressed in HEK-293 cells. Analysis of the time course of net transport, the equilibrium 5HT gradient sustained, and the ratio of the unidirectional influx to efflux of 5HT indicate that mechanistically, human SERT functions as a 5HT channel rather than a classical carrier. This is especially apparent at relatively high [5HT](out) (> or =10 microM), but is not restricted to this regime of external 5HT. PMID:12496095

  15. Visualizing the kinetic power stroke that drives proton-coupled Zn(II) transport

    PubMed Central

    Gupta, Sayan; Chai, Jin; Cheng, Jie; D'Mello, Rhijuta; Chance, Mark R.; Fu, Dax

    2014-01-01

    The proton gradient is a principal energy source for respiration-dependent active transport, but the structural mechanisms of proton-coupled transport processes are poorly understood. YiiP is a proton-coupled zinc transporter found in the cytoplasmic membrane of E. coli, and the transport-site of YiiP receives protons from water molecules that gain access to its hydrophobic environment and transduces the energy of an inward proton gradient to drive Zn(II) efflux1,2. This membrane protein is a well characterized member3-7 of the protein family of cation diffusion facilitators (CDFs) that occurs at all phylogenetic levels8-10. X-ray mediated hydroxyl radical labeling of YiiP and mass spectrometric analysis showed that Zn(II) binding triggered a highly localized, all-or-none change of water accessibility to the transport-site and an adjacent hydrophobic gate. Millisecond time-resolved dynamics revealed a concerted and reciprocal pattern of accessibility changes along a transmembrane helix, suggesting a rigid-body helical reorientation linked to Zn(II) binding that triggers the closing of the hydrophobic gate. The gated water access to the transport-site enables a stationary proton gradient to facilitate the conversion of zinc binding energy to the kinetic power stroke of a vectorial zinc transport. The kinetic details provide energetic insights into a proton-coupled active transport reaction. PMID:25043033

  16. Modeling greenhouse gas emissions (CO2, N2O, CH4) from managed arable soils with a fully coupled hydrology-biogeochemical modeling system simulating water and nutrient transport and associated carbon and nitrogen cycling at catchment scale

    NASA Astrophysics Data System (ADS)

    Klatt, Steffen; Haas, Edwin; Kraus, David; Kiese, Ralf; Butterbach-Bahl, Klaus; Kraft, Philipp; Plesca, Ina; Breuer, Lutz; Zhu, Bo; Zhou, Minghua; Zhang, Wei; Zheng, Xunhua; Wlotzka, Martin; Heuveline, Vincent

    2014-05-01

    The use of mineral nitrogen fertilizer sustains the global food production and therefore the livelihood of human kind. The rise in world population will put pressure on the global agricultural system to increase its productivity leading most likely to an intensification of mineral nitrogen fertilizer use. The fate of excess nitrogen and its distribution within landscapes is manifold. Process knowledge on the site scale has rapidly grown in recent years and models have been developed to simulate carbon and nitrogen cycling in managed ecosystems on the site scale. Despite first regional studies, the carbon and nitrogen cycling on the landscape or catchment scale is not fully understood. In this study we present a newly developed modelling approach by coupling the fully distributed hydrology model CMF (catchment modelling framework) to the process based regional ecosystem model LandscapeDNDC for the investigation of hydrological processes and carbon and nitrogen transport and cycling, with a focus on nutrient displacement and resulting greenhouse gas emissions in a small catchment at the Yanting Agro-ecological Experimental Station of Purple Soil, Sichuan province, China. The catchment hosts cypress forests on the outer regions, arable fields on the sloping croplands cultivated with wheat-maize rotations and paddy rice fields in the lowland. The catchment consists of 300 polygons vertically stratified into 10 soil layers. Ecosystem states (soil water content and nutrients) and fluxes (evapotranspiration) are exchanged between the models at high temporal scales (hourly to daily) forming a 3-dimensional model application. The water flux and nutrients transport in the soil is modelled using a 3D Richards/Darcy approach for subsurface fluxes with a kinematic wave approach for surface water runoff and the evapotranspiration is based on Penman-Monteith. Biogeochemical processes are modelled by LandscapeDNDC, including soil microclimate, plant growth and biomass allocation

  17. Water transport by GLUT2 expressed in Xenopus laevis oocytes.

    PubMed

    Zeuthen, Thomas; Zeuthen, Emil; Macaulay, Nanna

    2007-03-01

    The glucose transporter GLUT2 has been shown to also transport water. In the present paper we investigated the relation between sugar and water transport in human GLUT2 expressed in Xenopus oocytes. Sugar transport was determined from uptakes of non-metabolizable glucose analogues, primarily 3-O-methyl-D-glucopyranoside; key experimental results were confirmed using D(+)-glucose. Water transport was derived from changes in oocyte volume monitored at a high resolution (20 pl, 1 s). Expression of GLUT2 induced a sugar permeability, P(S), of about 5 x 10(-6) cm s(-1) and a passive water permeability, L(p), of 5.5 x 10(-5) cm s(-1). Accordingly, the passive water permeability of a GLUT2 protein is about 10 times higher than its sugar permeability. Both permeabilities were abolished by phloretin. Isosmotic addition of sugar to the bathing solution (replacing mannitol) induced two parallel components of water influx in GLUT2, one by osmosis and one by cotransport. The osmotic driving force arose from sugar accumulation at the intracellular side of the membrane and was given by an intracellular diffusion coefficient for sugar of 10(-6) cm(2) s(-1), one-fifth of the free solution value. The diffusion coefficient was determined in oocytes coexpressing GLUT2 and the water channel AQP1 where water transport was predominantly osmotic. By the cotransport mechanism about 35 water molecules were transported for each sugar molecule by a mechanism within the GLUT2. These water molecules could be transported uphill, against an osmotic gradient, energized by the flux of sugar. This capacity for cotransport is 10 times smaller than that of the Na(+)-coupled glucose transporters (SGLT1). The physiological role of GLUT2 for intestinal transport under conditions of high luminal sugar concentrations is discussed. PMID:17158169

  18. TART. Coupled Neutron & Photon MC Transport

    SciTech Connect

    Plechaty, E.F.

    1988-10-06

    TART is a three-dimensional, data-dependent Monte Carlo transport program. The program calculates the transport of neutrons, photons, and neutron-induced photons through zones described by algebraic functions. The zones and elements to be included are user-specified. Any one of 21 different output tallys (methods of calculating particle transport) may be selected for each zone. A spectral reflection tally, which calculates reflections from planes and quadratic surfaces, saves considerable time and effort for some classes of problems. The neutron and photon energy deposition output tally is included in all TART calculations. The neutron and gamma-ray production cross sections are specified from 10E-9 MeV to 20 MeV. The gamma-ray interaction cross sections are specified from 10E-4 MeV to 30 MeV. The three cross section libraries are provided in binary form. Variance reduction methods included are splitting and Russian roulette at zone boundaries. Each zone in the problem can be assigned a weight.

  19. Mathematical Simulation of Sediment and Radionuclide Transport in Surface Waters

    SciTech Connect

    ,

    1981-04-01

    The study objective of "The Mathematical Simulation of Sediment and Radionuclide Transport in Surface Waters" is to synthesize and test radionuclide transport models capable of realistically assessing radionuclide transport in various types of surface water bodies by including the sediment-radionuclide interactions. These interactions include radionuclide adsorption by sediment; desorption from sediment into water; and transport, deposition, and resuspension of sorbed radionuclides controlled by the sediment movements. During FY-1979, the modification of sediment and contaminant (radionuclide) transport model, FETRA, was completed to make it applicable to coastal waters. The model is an unsteady, two-dimensional (longitudinal and lateral) model that consists of three submodels (for sediment, dissolved-contaminant, and particulate-contaminant transport), coupled to include the sediment-contaminant interactions. In estuaries, flow phenomena and consequent sediment and radionuclide migration are often three-dimensional in nature mainly because of nonuniform channel cross-sections, salinity intrusion, and lateral-flow circulation. Thus, an unsteady, three-dimensional radionuclide transport model for estuaries is also being synthesized by combining and modifying a PNL unsteady hydrothermal model and FETRA. These two radionuclide transport models for coastal waters and estuaries will be applied to actual sites to examine the validity of the codes.

  20. Coupling Ratio for Ca(2+) Transport by Calcium Oxalate Precipitation.

    PubMed

    Sehgal, Pankaj; Olesen, Claus; Møller, Jesper V

    2016-01-01

    The SERCA isoform 1a is constructed to transport 2 Ca(2+) ions across the sarcoplasmic reticulum membrane coupled to the hydrolysis of one molecule of MgATP. However, observed coupling ratios for Ca(2+) transported/ATP hydrolzyed are usually less than 2:1, since part of the Ca(2+) accumulated at high intravesicular concentrations by the active transport of Ca(2+) leaks out of the vesicles because of Ca(2+)-induced Ca(2+) exchange. However, in the presence of a high concentration of oxalate (5 mM) Ca(2+) will precipitate as Ca-oxalate inside the vesicles and thereby be prevented from leaking out and, in addition, this treatment will reduce the intravesicular free concentration of Ca(2+) to a level where optimal coupling ratios of 2:1 can be achieved.

  1. MODELING COUPLED HYDROLOGICAL AND CHEMICAL PROCESSES: LONG-TERM URANIUM TRANSPORT FOLLOWING PHOSPHOROUS-FERTILIZATION

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Contaminants in the vadose zone are affected by the physical processes of water flow, heat movement and multicomponent transport, as well as generally by a range of interacting biogeochemical processes. Coupling these various processes within one integrated numerical simulator provides a process-ba...

  2. Coupling of active motion and advection shapes intracellular cargo transport.

    PubMed

    Khuc Trong, Philipp; Guck, Jochen; Goldstein, Raymond E

    2012-07-13

    Intracellular cargo transport can arise from passive diffusion, active motor-driven transport along cytoskeletal filament networks, and passive advection by fluid flows entrained by such cargo-motor motion. Active and advective transport are thus intrinsically coupled as related, yet different representations of the same underlying network structure. A reaction-advection-diffusion system is used here to show that this coupling affects the transport and localization of a passive tracer in a confined geometry. For sufficiently low diffusion, cargo localization to a target zone is optimized either by low reaction kinetics and decoupling of bound and unbound states, or by a mostly disordered cytoskeletal network with only weak directional bias. These generic results may help to rationalize subtle features of cytoskeletal networks, for example as observed for microtubules in fly oocytes.

  3. Quantum transport in coupled resonators enclosed synthetic magnetic flux

    NASA Astrophysics Data System (ADS)

    Jin, L.

    2016-07-01

    Quantum transport properties are instrumental to understanding quantum coherent transport processes. Potential applications of quantum transport are widespread, in areas ranging from quantum information science to quantum engineering, and not restricted to quantum state transfer, control and manipulation. Here, we study light transport in a ring array of coupled resonators enclosed synthetic magnetic flux. The ring configuration, with an arbitrary number of resonators embedded, forms a two-arm Aharonov-Bohm interferometer. The influence of magnetic flux on light transport is investigated. Tuning the magnetic flux can lead to resonant transmission, while half-integer magnetic flux quantum leads to completely destructive interference and transmission zeros in an interferometer with two equal arms.

  4. Modeling Reactive Transport in Coupled Groundwater-Conduit Systems

    NASA Astrophysics Data System (ADS)

    Spiessl, S. M.; Sauter, M.; Zheng, C.; Viswanathan, H. S.

    2002-05-01

    Modeling reactive transport in coupled groundwater-conduit systems requires consideration of two transport time scales in the flow and transport models. Consider for example a subsurface mine consisting of a network of highly conductive shafts, drifts or ventilation raises (i.e., conduits) within the considerably less permeable ore material (i.e., matrix). In the conduits, potential contaminants can travel much more rapidly than in the background aquifer (matrix). Since conduits cannot necessarily be regarded as a continuum, double continuum models are only of limited use for simulation of contaminant transport in such coupled groundwater-conduit systems. This study utilizes a "hybrid" flow and transport model in which contaminants can in essence be transported at a slower time scale in the matrix and at a faster time scale in the conduits. The hybrid flow model uses an approach developed by Clemens et al. (1996), which is based on the modelling of flow in a discrete pipe network, coupled to a continuum representing the low-permeability inter-conduit matrix blocks. Laminar or turbulent flow can be simulated in the different pipes depending on the flow conditions in the model domain. The three-dimensional finite-difference groundwater flow model MODFLOW (Harbaugh and McDonald, 1996) is used to simulate flow in the continuum. Contaminant transport within the matrix is simulated with a continuum approach using the three-dimensional multi-species solute transport model MT3DMS (Zheng and Wang, 1999), while that in the conduit system is simulated with a one-dimensional advective transport model. As a first step for reactive transport modeling in such systems, only equilibrium reactions among multiple species are considered by coupling the hybrid transport model to a geochemical speciation package. An idealized mine network developed by Viswanathan and Sauter (2001) is used as a test problem in this study. The numerical experiment is based on reference date collected from

  5. Coupling Sediment Transport with the Integrated Hydrologic Model (PIHM)

    NASA Astrophysics Data System (ADS)

    Li, S.; Duffy, C. J.; Qu, Y.

    2006-12-01

    Penn State Integrated Hydrologic Model (PIHM) was developed by Qu and Duffy (2004) for multi-process simulation. As a further work, a physically-based non-equilibrium non-uniform sediment transport modeling component is developed and coupled with PIHM. It combines the hillslope and channel processes, and accounts for sediment yield as well as morphological evolution. For hillslope, the rain splash erosion, hydraulic erosion, and sediment transport by overland flow are simulated; for channel, it takes into account the hydraulic detachment and sediment transport by channel flow. An algorithm for bed armoring is proposed and incorporated in the component. And it also includes a river bank erosion submodel which is modified from Darby et al. (2002). The coupling system is solved using a semi-discrete finite volume approach. It is being tested based on three types of flow routing schemes: dynamic wave, diffusion wave and kinematic wave using different scales of watershed data.

  6. Sediment Transport Simulations Coupling DEM with RANS Fluid Solver in Multi- dimensions

    NASA Astrophysics Data System (ADS)

    Calantoni, J.; Torres-Freyermuth, A.; Hsu, T.

    2008-12-01

    Multiphase simulations of the sediment-water interface in a wave bottom boundary layer are accomplished by using a Reynolds averaged Navier Stokes (RANS) fluid solver for water motions coupled to the discrete element method (DEM) for modeling the motions of individual sediment grains. Turbulence closure in the ensemble-averaged fluid-phase equations uses balance equations for fluid turbulent kinetic energy and its dissipation rate. Both 1DV and 2DV implementations of the RANS fluid solver have been coupled to the DEM. In both cases, the DEM is fully three-dimensional where sediment particles have spherical shape and point contacts are assumed with normal and tangential forces at the contact point between particle pairs modeled with springs and friction, respectively. Coupling between sediment-water phases varies from simple one-way coupling where fluid drives sediment motions with no feedback from the sediment, up to fully coupled continuity equations and turbulence closure as well as in the fluid momentum equations where Newton's Third Law is strictly enforced at every fluid time step. Fluid-particle interaction forces include drag, added mass, pressure gradient forces, and turbulent suspension implemented through an eddy-particle interaction model based on a random walk. The 1DV DEM-RANS coupled model was used to simulate sheet flow transport conditions under oscillatory flows. The 2DV DEM-RANS coupled model was used to simulate suspension and transport over small-scale sand ripples. For all cases, the DEM used coarse to fine (0.4 mm - 0.2 mm diameter) sized sediments where grain-grain interactions model viscous dissipation through an effective coefficient of restitution as a function of the collisional Stokes number estimated from published laboratory measurements of particle-particle and particle-wall collisions. Initial comparisons were made with laboratory U-tube measurements for bulk transport rates and time-dependent concentration profiles for sheet flow

  7. Coupling of heat, water vapor, and liquid water fluxes to compute evaporation in bare soils

    NASA Astrophysics Data System (ADS)

    Bittelli, Marco; Ventura, Francesca; Campbell, Gaylon S.; Snyder, Richard L.; Gallegati, Fabia; Pisa, Paola Rossi

    2008-12-01

    SummaryThe quantification of soil evaporation and of soil water content dynamics near the soil surface are critical in the physics of land-surface processes on regional and global scales, in particular in relation to mass and energy fluxes between the ground and the atmosphere. Although it is widely recognized that both liquid and gaseous water movement are fundamental factors in the quantification of soil heat flux and surface evaporation, their computation is still rarely considered in most models or practical applications. Moreover, questions remain about the correct computation of key factors such as the soil surface resistance or the soil surface temperature. This study was conducted to: (a) implement a fully coupled numerical model to solve the governing equations for liquid water, water vapor, and heat transport in bare soils, (b) test the numerical model with detailed measurements of soil temperature, heat flux, water content, and evaporation from the surface, and (c) test different formulations for the soil surface resistance parameter and test their effect on soil evaporation. The code implements a non-isothermal solution of the vapor flux equation that accounts for the thermally driven water vapor transport and phase changes. Simulated soil temperature, heat flux, and water content were in good agreement with measured values. The model showed that vapor transport plays a key role in soil mass and energy transfer and that vapor flow may induce sinusoidal variations in soil water content near the surface. Different results were obtained for evaporation calculations, depending on the choice of the soil surface resistance equation, which was shown to be a fundamental term in the soil-atmosphere interactions. The results also demonstrated that soil water dynamics are strongly linked to temperature variations and that it is important to consider coupled transport of heat, vapor and liquid water when assessing energy dynamics in soils.

  8. Plant water relations I: uptake and transport

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Plants, like all living things, are mostly water. Water is the matrix of life, and its availability determines the distribution and productivity of plants on earth. Vascular plants evolved structures that enable them to transport water long distances with little input of energy, but the hollow trach...

  9. Coupling Flow and Thermal and Reactive Geochemical Transport

    NASA Astrophysics Data System (ADS)

    Yeh, G.

    2004-12-01

    The couplings among fluid flows, thermal transport, geochemical reactions, advective and diffusive transport of solutes in fractured media or soils, and changes in hydraulic properties due to precipitation and dissolution along fractures and rock matrix are important for understanding interplays between fluid flows and dynamic transport processes. This paper describes the development and demonstrative applications of a mechanistic-based numerical model of coupled fluid flow and thermal and reactive geochemical transport, including both fast and slow reactions, in variably saturated media. Theoretical bases, numerical implementations, and two numerical experiments using the model will be presented. The first example deals with the effect of precipitation-dissolution on fluid flow and matrix diffusion in a two-dimensional fractured media. Because of the precipitation and decreased diffusion of solute from the fracture into the matrix, retardation in the fractured medium is not as large as the case wherein interactions between geochemical reactions and transport are not considered. The second example focuses on a complicated but realistic advective-dispersive-reactive transport problem. This example exemplifies the need for innovative numerical algorithms to solve problems involving stiff geochemical reactions.

  10. Turbulent water coupling in shock wave lithotripsy.

    PubMed

    Lautz, Jaclyn; Sankin, Georgy; Zhong, Pei

    2013-02-01

    Previous studies have demonstrated that stone comminution decreases with increased pulse repetition frequency as a result of bubble proliferation in the cavitation field of a shock wave lithotripter (Pishchalnikov et al 2011 J. Acoust. Soc. Am. 130 EL87-93). If cavitation nuclei remain in the propagation path of successive lithotripter pulses, especially in the acoustic coupling cushion of the shock wave source, they will consume part of the incident wave energy, leading to reduced tensile pressure in the focal region and thus lower stone comminution efficiency. We introduce a method to remove cavitation nuclei from the coupling cushion between successive shock exposures using a jet of degassed water. As a result, pre-focal bubble nuclei lifetime quantified by B-mode ultrasound imaging was reduced from 7 to 0.3 s by a jet with an exit velocity of 62 cm s(-1). Stone fragmentation (percent mass <2 mm) after 250 shocks delivered at 1 Hz was enhanced from 22 ± 6% to 33 ± 5% (p = 0.007) in water without interposing tissue mimicking materials. Stone fragmentation after 500 shocks delivered at 2 Hz was increased from 18 ± 6% to 28 ± 8% (p = 0.04) with an interposing tissue phantom of 8 cm thick. These results demonstrate the critical influence of cavitation bubbles in the coupling cushion on stone comminution and suggest a potential strategy to improve the efficacy of contemporary shock wave lithotripters.

  11. Inertial effect on spin–orbit coupling and spin transport

    SciTech Connect

    Basu, B. Chowdhury, Debashree

    2013-08-15

    We theoretically study the renormalization of inertial effects on the spin dependent transport of conduction electrons in a semiconductor by taking into account the interband mixing on the basis of k{sup →}⋅p{sup →} perturbation theory. In our analysis, for the generation of spin current we have used the extended Drude model where the spin–orbit coupling plays an important role. We predict enhancement of the spin current resulting from the renormalized spin–orbit coupling effective in our model in cubic and non-cubic crystals. Attention has been paid to clarify the importance of gauge fields in the spin transport of this inertial system. A theoretical proposition of a perfect spin filter has been done through the Aharonov–Casher like phase corresponding to this inertial system. For a time dependent acceleration, effect of k{sup →}⋅p{sup →} perturbation on the spin current and spin polarization has also been addressed. Furthermore, achievement of a tunable source of polarized spin current through the non uniformity of the inertial spin–orbit coupling strength has also been discussed. -- Highlights: •Study of the renormalization of inertial spin dependent transport of electrons. •Enhancement of the spin current due to the renormalized spin–orbit coupling. •A theoretical proposition of a perfect spin filter. •For a time dependent acceleration, spin current, spin polarization is addressed.

  12. Validation of a coupled reactive transport code in porous media

    NASA Astrophysics Data System (ADS)

    Mugler, C.; Montarnal, P.; Dimier, A.

    2003-04-01

    The safety assessment of nuclear waste disposals needs to predict the migration of radionuclides and chemical species through a geological medium. It is therefore necessary to develop and assess qualified and validated tools which integrate both the transport mechanisms through the geological media and the chemical mechanisms governing the mobility of radionuclides. In this problem, both geochemical and hydrodynamic phenomena are tightly linked together. That is the reason why the French Nuclear Energy Agency (CEA) and the French Agency for the Management of Radioactive Wastes (ANDRA) are conjointly developping a coupled reactive transport code that solves simultaneously a geochemical model and a transport model. This code, which is part of the software project ALLIANCES, leans on the libraries of two geochemical codes solving the complex ensemble of reacting chemical species: CHESS and PHREEQC. Geochemical processes considered here include ion exchange, redox reactions, acid-base reactions, surface complexation and mineral dissolution and/or precipitation. Transport is simulated using the mixed-hybrid finite element scheme CAST3M or the finite volume scheme MT3D. All together solve Darcy's law and simulate several hydrological processes such as advection, diffusion and dispersion. The coupling algorithm is an iterative sequential algorithm. Several analytical test cases have been defined and used to validate the reactive transport code. Numerical results can be compared to analytical solutions.

  13. Isotonic water transport in secretory epithelia.

    PubMed

    Swanson, C H

    1977-01-01

    The model proposed by Diamond and Bossert [1] for isotonic water transport has received wide acceptance in recent years. It assumes that the local driving force for water transport is a standing osmotic gradient produced in the lateral intercellular spaces of the epithelial cell layer by active solute transport. While this model is based on work done in absorptive epithelia where the closed to open direction of the lateral space and the direction of net transport are the same, it has been proposed that the lateral spaces could also serve as the site of the local osmotic gradients for water transport in secretory epithelia, where the closed to open direction of the lateral space and net transport are opposed, by actively transporting solute out of the space rather than into it. Operation in the backward direction, however, requires a lower than ambient hydrostatic pressure within the lateral space which would seem more likely to cause the space to collapse with loss of function. On the other hand, most secretory epithelia are characterized by transport into a restricted ductal system which is similar to the lateral intercellular space in the absorptive epithelia in that its closed to open direction is the same as that of net transport. In vitro micropuncture studies on the exocrine pancreas of the rabbit indicate the presence of a small but statistically significant increase in juice osmolality, 6 mOsm/kg H(2)O, at the site of electrolyte and water secretion in the smallest extralobular ducts with secretin stimulation which suggests that the ductal system in the secretory epithelia rather than the lateral intercellular space is the site of the local osmotic gradients responsible for isotonic water transport. PMID:331693

  14. Charge transport in strongly coupled quantum dot solids.

    PubMed

    Kagan, Cherie R; Murray, Christopher B

    2015-12-01

    The emergence of high-mobility, colloidal semiconductor quantum dot (QD) solids has triggered fundamental studies that map the evolution from carrier hopping through localized quantum-confined states to band-like charge transport in delocalized and hybridized states of strongly coupled QD solids, in analogy with the construction of solids from atoms. Increased coupling in QD solids has led to record-breaking performance in QD devices, such as electronic transistors and circuitry, optoelectronic light-emitting diodes, photovoltaic devices and photodetectors, and thermoelectric devices. Here, we review the advances in synthesis, assembly, ligand treatments and doping that have enabled high-mobility QD solids, as well as the experiments and theory that depict band-like transport in the QD solid state. We also present recent QD devices and discuss future prospects for QD materials and device design.

  15. Wentzel-Bardeen singularity in coupled Luttinger liquids: Transport properties

    SciTech Connect

    Martin, T.

    1994-08-26

    The recent progress on 1 D interacting electrons systems and their applications to study the transport properties of quasi one dimensional wires is reviewed. We focus on strongly correlated elections coupled to low energy acoustic phonons in one dimension. The exponents of various response functions are calculated, and their striking sensitivity to the Wentzel-Bardeen singularity is discussed. For the Hubbard model coupled to phonons the equivalent of a phase diagram is established. By increasing the filling factor towards half filling the WB singularity is approached. This in turn suppresses antiferromagnetic fluctuations and drives the system towards the superconducting regime, via a new intermediate (metallic) phase. The implications of this phenomenon on the transport properties of an ideal wire as well as the properties of a wire with weak or strong scattering are analyzed in a perturbative renormalization group calculation. This allows to recover the three regimes predicted from the divergence criteria of the response functions.

  16. Kinetics of water transport in sickle cells.

    PubMed

    Craescu, C T; Cassoly, R; Galacteros, F; Prehu, C

    1985-02-14

    This paper reports the results of stopped-flow studies on differences in the kinetics of osmotic water transport of sickle and normal erythrocytes. The kinetics of inward osmotic water permeability are similar in sickle and normal red blood cells. In contrast, the kinetics of outward water flux are significantly (approx. 38%) decreased in sickle cells. Deoxygenation does not modify the water influx kinetics in either type of cells, but accelerates considerably the rate of water efflux in sickle cells. No significant variation of water transport kinetics was observed in density-separated cell fractions of either type. The results suggest that membrane-associated hemoglobin may decrease the outward water permeability and that in deoxygenated sickle cells the fraction of hemoglobin S near the lipid bilayer is lower than in oxygenated conditions. PMID:3970910

  17. [Research advances in simulating land water-carbon coupling].

    PubMed

    Liu, Ning; Sun, Peng-Sen; Liu, Shi-Rong

    2012-11-01

    The increasing demand of adaptive management of land, forest, and water resources under the background of global change and water resources crisis has promoted the comprehensive study of coupling ecosystem water and carbon cycles and their restrictive relations. To construct the water-carbon coupling model and to approach the ecosystem water-carbon balance and its interactive response mechanisms under climate change at multiple spatiotemporal scales is nowadays a major concern. After reviewing the coupling relationships of water and carbon at various scales, this paper explored the implications and estimation methods of the key processes and related parameters of water-carbon coupling, the construction of evapotranspiration model at large scale based on RS, and the importance of this model in water-carbon coupling researches. The applications of assimilative multivariate data in water-carbon coupling researches under future climate change scenarios were also prospected.

  18. Electron transport in coupled double quantum wells and wires

    SciTech Connect

    Harff, N.E.; Simmons, J.A.; Lyo, S.K.

    1997-04-01

    Due to inter-quantum well tunneling, coupled double quantum wells (DQWs) contain an extra degree of electronic freedom in the growth direction, giving rise to new transport phenomena not found in single electron layers. This report describes work done on coupled DQWs subject to inplane magnetic fields B{sub {parallel}}, and is based on the lead author`s doctoral thesis, successfully defended at Oregon State University on March 4, 1997. First, the conductance of closely coupled DQWs in B{sub {parallel}} is studied. B{sub {parallel}}-induced distortions in the dispersion, the density of states, and the Fermi surface are described both theoretically and experimentally, with particular attention paid to the dispersion anticrossing and resulting partial energy gap. Measurements of giant distortions in the effective mass are found to agree with theoretical calculations. Second, the Landau level spectra of coupled DQWs in tilted magnetic fields is studied. The magnetoresistance oscillations show complex beating as Landau levels from the two Fermi surface components cross the Fermi level. A third set of oscillations resulting from magnetic breakdown is observed. A semiclassical calculation of the Landau level spectra is then performed, and shown to agree exceptionally well with the data. Finally, quantum wires and quantum point contacts formed in DQW structures are investigated. Anticrossings of the one-dimensional DQW dispersion curves are predicted to have interesting transport effects in these devices. Difficulties in sample fabrication have to date prevented experimental verification. However, recently developed techniques to overcome these difficulties are described.

  19. Experimental observations and numerical modeling of coupled microbial and transport processes in variably saturated sand.

    SciTech Connect

    Rockhold, Mark L.; Yarwood, R R.; Niemet, M R.; Bottomley, Peter J.; Selker, John S.

    2005-05-13

    An experimental and numerical investigation was conducted to study interactions between microbial dynamics and transport processes in variably saturated porous media. Experiments were conducted with constant, surface-applied water fluxes in duplicate, variably saturated, sand-filled columns that were uniformly inoculated with the bacterium Pseudomonas fluorescens HK44. The permeability of the sand in the columns was reduced by a factor of 45 during one week of growth on glucose. Pressure heads increased (became less negative) at all measured depths, but significant increases in the apparent volumetric water contents were only observed in the upper 5 cm of the columns, corresponding to the areas with the highest concentrations of attached bacteria. A numerical model was used to simulate the experiments. The model accounted for the processes of water flow, solute and bacterial transport, cell growth and accumulation, glucose and oxygen consumption, and gas diffusion and exchange. Observed changes in water content and pressure head were reproduced approximately using fluid-media scaling to account for an apparent surface-tension lowering effect. Reasonable correspondence was obtained between observed and simulated effluent data and final attached biomass concentration distributions using first-order reversible cell attachment and detachment kinetics with attachment rate coefficients based on particle-filtration theory, and time-dependent detachment rate coefficients. The results of this study illustrate the potential importance of using fully coupled multi-fluid flow and multi-component reactive transport equations to model coupled biogeochemical and transport processes in soils.

  20. A coupled heat and water flow apparatus

    SciTech Connect

    Mohamed, A.M.O.; Caporouscio, F.; Yong, R.N. ); Cheung, C.H. ); Kjartanson, B.H. )

    1993-03-01

    Safe and permanent disposal of radioactive waste requires isolation of a number of diverse chemical elements form the environment. The Canadian Nuclear Fuel Waste Management Program is assessing the concept of disposing of waste in a vault excavated at a depth of 500 to 1000 m below the ground surface in plutonic rock of the Canadian Shield. The temperatures and hydraulic potential in the buffer and back fill material were investigated. To study the performance of a compacted buffer material under thermal and isothermal conditions, a coupled heat and water flow apparatus is designed and presented. In the preliminary design, a one-dimensional flow of heat and water was not achieved. however, control of temperature gradient, existence of one-dimensional flow, and uniformity of temperature and volumetric water content distributions at any cross section within the specimen are achieved in the modified design. Experimental results have shown that the temperature stabilizes very rapidly after a period of approximately 0. 107 days. The moisture moves away from the hot end along the longitudinal direction of the specimen due to imposed thermal gradient. The time required for moisture to stabilize is in order of days. 17 refs., 17 figs., 3 tabs.

  1. Cardiac sodium transport and excitation-contraction coupling.

    PubMed

    Aronsen, J M; Swift, F; Sejersted, O M

    2013-08-01

    The excitation-contraction coupling (EC-coupling) links membrane depolarization with contraction in cardiomyocytes. Ca(2+) induced opening of ryanodine receptors (RyRs) leads to Ca(2+) induced Ca(2+) release (CICR) from the sarcoplasmic reticulum (SR) into the dyadic cleft between the t-tubules and SR. Ca(2+) is removed from the cytosol by the SR Ca(2+) ATPase (SERCA2) and the Na,Ca-exchanger (NCX). The NCX connects cardiac Ca(2+) and Na(+)-transport, leading to Na(+)-dependent regulation of EC-coupling by several mechanisms of which some still lack firm experimental evidence. Firstly, NCX might contribute to CICR during an action potential (AP) as Na(+)-accumulation at the intracellular site together with depolarization will trigger reverse mode exchange bringing Ca(2+) into the dyadic cleft. The controversial issue is the nature of the compartment in which Na(+) accumulates. It seems not to be the bulk cytosol, but is it part of a widespread subsarcolemmal space, a localized microdomain ("fuzzy space"), or as we propose, a more localized "spot" to which only a few membrane proteins have shared access (nanodomains)? Also, there seems to be spots where the Na,K-pump (NKA) will cause local Na(+) depletion. Secondly, Na(+) determines the rate of cytosolic Ca(2+) removal and SR Ca(2+) load by regulating the SERCA2/NCX-balance during the decay of the Ca(2+) transient. The aim of this review is to describe available data and current concepts of Na(+)-mediated regulation of cardiac EC-coupling, with special focus on subcellular microdomains and the potential roles of Na(+) transport proteins in regulating CICR and Ca(2+) extrusion in cardiomyocytes. We propose that voltage gated Na(+) channels, NCX and the NKA α2-isoform all regulate cardiac EC-coupling through control of the "Na(+) concentration in specific subcellular nanodomains in cardiomyocytes. This article is part of a Special Issue entitled "Na(+) Regulation in Cardiac Myocytes."

  2. Water transport dynamics in trees and stands

    SciTech Connect

    Pallardy, S.G.; Cermak, J.; Ewers, F.W.; Kaufmann, M.R.; Parker, W.C.; Sperry, J.S.

    1995-07-01

    Water transport dynamics in trees and stands of conifers have certain features that are characteristic of this group and are at least rare among angiosperms. Among these features is the xylem transport system that is dependent on tracheids for long-distance water transport. Tracheid-containing xylem is relatively inefficient, a property that can reduce submaximum allowable rates of gas exchange, but tracheids also offer substantial capacity for water storage and high resistance to freezing-induced dysfunction. Thus, they are quite compatible with the typical evergreen habit and long transpiration season of conifers. At the stand level, canopy transpiration in conifers is primarily controlled by stomatal conductance. In contrast, in dense canopies of angio-sperms, particularly those of tropical forests with limited air mixing, stand transpiration is limited by radiation input rather than by stomatal control. Because of their evergreen habit a greater proportion of evapotranspiration in conifer forests is associated with evaporation of water intercepted by the tree crowns. Other features of transport dynamics are characteristic of most conifers, but are not unique to this group. Among these features are typically shallow root systems that often must supply water in winter to replace transpiration needs of evergreen species, common occurrence of mycorrhizae that enhance mineral and water uptake, and drought tolerance adaptations that include elements of both dehydration avoidance (e.g., stomatal closure under water stress, shifts in allocation of dry matter to below-ground sinks) and dehydration tolerance (e.g., capacity for acclimation of photosynthetic apparatus to drought, osmotic adjustment). Transpiration rates from conifer foliage often are lower than those of deciduous angiosperms, probably because of the lower maximum capacity of tracheid-bearing xylem to transport water.

  3. ATP-dependent substrate transport by the ABC transporter MsbA is proton-coupled.

    PubMed

    Singh, Himansha; Velamakanni, Saroj; Deery, Michael J; Howard, Julie; Wei, Shen L; van Veen, Hendrik W

    2016-01-01

    ATP-binding cassette transporters mediate the transbilayer movement of a vast number of substrates in or out of cells in organisms ranging from bacteria to humans. Current alternating access models for ABC exporters including the multidrug and Lipid A transporter MsbA from Escherichia coli suggest a role for nucleotide as the fundamental source of free energy. These models involve cycling between conformations with inward- and outward-facing substrate-binding sites in response to engagement and hydrolysis of ATP at the nucleotide-binding domains. Here we report that MsbA also utilizes another major energy currency in the cell by coupling substrate transport to a transmembrane electrochemical proton gradient. The dependence of ATP-dependent transport on proton coupling, and the stimulation of MsbA-ATPase by the chemical proton gradient highlight the functional integration of both forms of metabolic energy. These findings introduce ion coupling as a new parameter in the mechanism of this homodimeric ABC transporter. PMID:27499013

  4. ATP-dependent substrate transport by the ABC transporter MsbA is proton-coupled

    PubMed Central

    Singh, Himansha; Velamakanni, Saroj; Deery, Michael J.; Howard, Julie; Wei, Shen L.; van Veen, Hendrik W.

    2016-01-01

    ATP-binding cassette transporters mediate the transbilayer movement of a vast number of substrates in or out of cells in organisms ranging from bacteria to humans. Current alternating access models for ABC exporters including the multidrug and Lipid A transporter MsbA from Escherichia coli suggest a role for nucleotide as the fundamental source of free energy. These models involve cycling between conformations with inward- and outward-facing substrate-binding sites in response to engagement and hydrolysis of ATP at the nucleotide-binding domains. Here we report that MsbA also utilizes another major energy currency in the cell by coupling substrate transport to a transmembrane electrochemical proton gradient. The dependence of ATP-dependent transport on proton coupling, and the stimulation of MsbA-ATPase by the chemical proton gradient highlight the functional integration of both forms of metabolic energy. These findings introduce ion coupling as a new parameter in the mechanism of this homodimeric ABC transporter. PMID:27499013

  5. FRACFLO. Two-Dimensional Ground Water Transport

    SciTech Connect

    Gureghian, A.B.

    1990-07-01

    FRACFLO computes the two-dimensional, space, time dependent, convective dispersive transport of a single radionuclide in an unbounded single or multiple parallel fracture system with constant aperture. It calculates the one-dimensional diffusive transport into the rock matrix as well as the mass flux and cumulative mass flux at any point in the fracture. Steady-state isothermal ground water flow and parallel streamlines are assumed in the fracture, and the rock matrix is considered to be fully saturated with immobile water. The model can treat a single or multiple finite patch source or a Gaussian distributed source subject to a step or band release mode.

  6. Isothermal titration calorimetry of ion-coupled membrane transporters.

    PubMed

    Boudker, Olga; Oh, SeCheol

    2015-04-01

    Binding of ligands, ranging from proteins to ions, to membrane proteins is associated with absorption or release of heat that can be detected by isothermal titration calorimetry (ITC). Such measurements not only provide binding affinities but also afford direct access to thermodynamic parameters of binding--enthalpy, entropy and heat capacity. These parameters can be interpreted in a structural context, allow discrimination between different binding mechanisms and guide drug design. In this review, we introduce advantages and limitations of ITC as a methodology to study molecular interactions of membrane proteins. We further describe case studies where ITC was used to analyze thermodynamic linkage between ions and substrates in ion-coupled transporters. Similar type of linkage analysis will likely be applicable to a wide range of transporters, channels, and receptors.

  7. Thermoelectric transport in the coupled valence-band model

    NASA Astrophysics Data System (ADS)

    Ramu, Ashok T.; Cassels, Laura E.; Hackman, Nathan H.; Lu, Hong; Zide, Joshua M. O.; Bowers, John E.

    2011-02-01

    The Boltzmann transport equation (BTE) is applied to the problem of thermoelectric transport in p-type semiconductors whose valence band-structure is describable in terms of two bands degenerate at the Γ point. The Seebeck coefficient and mobility are calculated from the solution to two coupled BTEs, one for each band, with interband scattering and scattering by inelastic mechanisms treated exactly by the application of an algorithm developed by the authors in an earlier work. Most treatments of this problem decouple the two bands by neglecting certain terms in the BTE, greatly simplifying the mathematics: the error in the Seebeck coefficient and mobility introduced by this approximation is quantified by comparing with the exact solution. Degenerate statistics has been assumed throughout, and the resulting formalism is therefore valid at high hole concentrations. Material parameters are used that have been deduced from optical, strain and other experiments often not directly related to hole transport. The formulations in this work thus do not use adjustable or fitting parameters. The transport coefficients of heavily doped gallium antimonide, a typical high-efficiency p-type thermoelectric material, are calculated and agreement to experimentally determined values is found to be satisfactory.

  8. HEAT AND WATER TRANSPORT IN A POLYMER ELECTROLYTE FUEL CELL

    SciTech Connect

    Mukherjee, Partha P

    2010-01-01

    In the present scenario of a global initiative toward a sustainable energy future, the polymer electrolyte fuel cell (PEFC) has emerged as one of the most promising alternative energy conversion devices for various applications. Despite tremendous progress in recent years, a pivotal performance limitation in the PEFC comes from liquid water transport and the resulting flooding phenomena. Liquid water blocks the open pore space in the electrode and the fibrous diffusion layer leading to hindered oxygen transport. The electrode is also the only component in the entire PEFC sandwich which produces waste heat from the electrochemical reaction. The cathode electrode, being the host to several competing transport mechanisms, plays a crucial role in the overall PEFC performance limitation. In this work, an electrode model is presented in order to elucidate the coupled heat and water transport mechanisms. Two scenarios are specifically considered: (1) conventional, Nafion impregnated, three-phase electrode with the hydrated polymeric membrane phase as the conveyer of protons where local electro-neutrality prevails; and (2) ultra-thin, two-phase, nano-structured electrode without the presence of ionomeric phase where charge accumulation due to electro-statics in the vicinity of the membrane-CL interface becomes important. The electrode model includes a physical description of heat and water balance along with electrochemical performance analysis in order to study the influence of electro-statics/electro-migration and phase change on the PEFC electrode performance.

  9. Water Transport by Coptotermes formosanus (Isoptera: Rhinotermitidae).

    PubMed

    Gautam, Bal K; Henderson, Gregg

    2014-10-01

    Subterranean termites are extremely vulnerable to desiccation, and high moisture makes their habitat and food favorable for survival and colony growth. Although there is a general perception that termites can manipulate moisture, documentation is surprisingly scanty with regard to how termites transport water and the factors that impact it. There has been no study of water transfer by Coptotermes formosanus Shiraki, a notoriously invasive termite in the southern United States. We conducted a study to determine if C. formosanus transfers water. Bioassays using arenas with a dry food source connected to a moist substrate by either a short tube (10 cm) or a long tube (100 cm) were conducted. Three moistened substrate types were tested to see how they impacted water transfer. In addition, workers and soldiers sampled from a moist sand substrate were dissected to determine water sac volumes for possible transfer of water to wood. The results indicated that some water transfer is achieved by the evacuation of water sacs. However, moist soil was also moved to increase humidity. When termites had use of moist silty clay, wood moisture gain increased significantly in both 10 and 100 cm tubes. As tube distance increased, moisture to the more distant food source decreased. Workers had the largest water sacs, though soldiers appear to contribute in water transfer via water sacs as well. Water transfer and its implications are discussed.

  10. Sediment Transport and Water Quality Model of Cedar Lake, Indiana

    NASA Astrophysics Data System (ADS)

    James, S. C.; Jones, C. A.; Roberts, J. D.; Ahlmann, M.; Bucaro, D. A.

    2006-12-01

    The EPA-supported Environmental Fluid Dynamics Code, EFDC, is used to model hydrodynamics, sediment transport, and water quality in coastal regions, estuaries, rivers, and lakes. However, the empirical formulations used for sediment transport are not always adequate to accurately characterize cohesive sediment erosion and transport. New sediment transport subroutines have been incorporated into EFDC and the new model is called SNL-EFDC. The updated model provides an improved, coupled hydrodynamics, sediment transport, and water quality framework. The newly incorporated sediment transport subroutines facilitate direct use of measured erosion rate data from the Sediment Erosion with Depth Flume (SEDflume). Erosion rates are included as functions of both depth within the sediment bed and applied shear stresses. This bypasses problems associated with empirical erosion formulations often based on disaggregated particle size. Restoration alternatives are under consideration for Cedar Lake in Indiana and SNL-EFDC models its hydrodynamics, sediment transport, and water quality. The water quality model as implemented on Cedar Lake tracks algae, oxygen, temperature, carbon, phosphorous, and nitrogen kinetics, as well as, sediment bed diagenesis. Environmental conditions, wind, temperature, rainfall, and sunlight, were based on data collected in 2005. Tributary loading was modeled using L-THIA and provided influxes of water, nutrients (phosphorous, nitrogen, etc.), and sediments. The calibrated model was used to simulate a nine month period from March to November 2005. Results suggest that the model simulates sediments transport and associated water quality correctly. The calibrated model is being used to evaluate several restoration measures throughout the lake and watershed and their effect on water quality. Because Cedar Lake is a nitrogen limited lake, changes in the level of eutrophication from each measure are being tracked by calculating the Carlson trophic state index

  11. A Coupled Model of Multiphase Flow, Reactive Biogeochemical Transport, Thermal Transport and Geo-Mechanics.

    NASA Astrophysics Data System (ADS)

    Tsai, C. H.; Yeh, G. T.

    2015-12-01

    In this investigation, a coupled model of multiphase flow, reactive biogeochemical transport, thermal transport and geo-mechanics in subsurface media is presented. It iteratively solves the mass conservation equation for fluid flow, thermal transport equation for temperature, reactive biogeochemical transport equations for concentration distributions, and solid momentum equation for displacement with successive linearization algorithm. With species-based equations of state, density of a phase in the system is obtained by summing up concentrations of all species. This circumvents the problem of having to use empirical functions. Moreover, reaction rates of all species are incorporated in mass conservation equation for fluid flow. Formation enthalpy of all species is included in the law of energy conservation as a source-sink term. Finite element methods are used to discretize the governing equations. Numerical experiments are presented to examine the accuracy and robustness of the proposed model. The results demonstrate the feasibility and capability of present model in subsurface media.

  12. Transport spectroscopy of coupled donors in silicon nano-transistors

    PubMed Central

    Moraru, Daniel; Samanta, Arup; Anh, Le The; Mizuno, Takeshi; Mizuta, Hiroshi; Tabe, Michiharu

    2014-01-01

    The impact of dopant atoms in transistor functionality has significantly changed over the past few decades. In downscaled transistors, discrete dopants with uncontrolled positions and number induce fluctuations in device operation. On the other hand, by gaining access to tunneling through individual dopants, a new type of devices is developed: dopant-atom-based transistors. So far, most studies report transport through dopants randomly located in the channel. However, for practical applications, it is critical to control the location of the donors with simple techniques. Here, we fabricate silicon transistors with selectively nanoscale-doped channels using nano-lithography and thermal-diffusion doping processes. Coupled phosphorus donors form a quantum dot with the ground state split into a number of levels practically equal to the number of coupled donors, when the number of donors is small. Tunneling-transport spectroscopy reveals fine features which can be correlated with the different numbers of donors inside the quantum dot, as also suggested by first-principles simulation results. PMID:25164032

  13. Trapping and transport of indirect excitons in coupled quantum wells

    NASA Astrophysics Data System (ADS)

    Wuenschell, Jeffrey K.

    Spatially indirect excitons are optically generated composite bosons with a radiative lifetime sufficient to reach thermal equilibrium. This work explores the physics of indirect excitons in coupled quantum wells in the GaAs/AlGaAs system, specifically in the low-temperature, high-density regime. Particular attention is paid to a technique whereby a spatially inhomogeneous strain field is used as a trapping potential. In the process of modeling the trapping profile in wide quantum wells, dramatic effects due to intersubband coupling were observed at high strain. Experimentally, this regime coincides with the abrupt appearance of a dark population of indirect excitons at trap center, an effect originally suspected to be related to Bose-Einstein condensation. Here, the role of band mixing due to the strain-induced distortion of the crystal symmetry will be explored in detail in the context of this effect. Experimental studies presented here and in the literature suggest that Bose-Einstein condensation in indirect exciton systems may be difficult to detect with optical means (e.g., coherence measurements, momentum-space narrowing), possibly due to the strong dipole interaction between indirect excitons. Due to similarities between this system and liquid helium, it may be more fruitful to look for transport-related signatures of condensation, such as super fluidity. Here, a method for performing transport measurements on optically generated indirect excitons is also outlined and preliminary results are presented.

  14. Coupling of volatile transport and internal heat flow on Triton

    NASA Astrophysics Data System (ADS)

    Brown, Robert H.; Kirk, Randolph L.

    1994-01-01

    Recently Brown et al. (1991) showed that Triton's internal heat source could amount to 5-20% of the absorbed insolation on Triton, thus significantly affecting volatile transport and atmospheric pressure. Subsequently, Kirk and Brown (1991a) used simple analytical models of the effect of internal heat on the distribution of volatiles on Triton's surface, confirming the speculation of Brown et al. that Triton's internal heat flow could strongly couple to the surface volatile distribution. To further explore this idea, we present numerical models of the permanent distribution of nitrogen ice on Triton that include the effects of sunlight, the two-dimensional distribution of internal heat flow, the coupling of internal heat flow to the surface distribution of nitrogen ice, and the finite viscosity of nitrogen ice. From these models we conclude that: (1) The strong vertical thermal gradient induced in Triton's polar caps by internal heat-flow facilitates viscous spreading to lower latitudes, thus opposing the poleward transport of volatiles by sunlight, and, for plausible viscosities and nitrogen inventories, producing permanent caps of considerable latitudinal extent; (2) It is probable that there is a strong coupling between the surface distribution of nitrogen ice on Triton and internal heat flow; (3) Asymmetries in the spatial distribution of Triton's heat flow, possibly driven by large-scale, volcanic activity or convection in Triton's interior, can result in permanent polar caps of unequal latitudinal extent, including the case of only one permanent polar cap; (4) Melting at the base of a permanent polar cap on Triton caused by internal heat flow can significantly enhance viscous spreading, and, as an alternative to the solid-state greenhouse mechanism proposed by Brown et al. (1990), could provide the necessary energy, fluids, and/or gases to drive Triton's geyser-like plumes; (5) The atmospheric collapse predicted to occur on Triton in the next 20 years

  15. Improvement of sediment transport models using the shallow water framework

    NASA Astrophysics Data System (ADS)

    Morales de Luna, Tomás; Castro Diaz, Manuel J.; Fernandez Nieto, Enrique D.; Narbona Reina, Gladys

    2016-04-01

    Sediment can be transported in several ways by the action of a river. During low transport stages, particles move by sliding and rolling over the surface of the bed. This type of transport is usually called bedload transport. With the increase of the velocity, the sediment is entrained into suspension and travels significant distances before being deposed again. One can observe a continuous exchange between sediment at the riverbed and sediment in suspension. One possible approach to model these phenomena is to use a shallow water model coupled with transport equations for sediment in suspension and a morphodynamical component for the bedload transport, which depends on an empirical flux. Nevertheless, this approach presents some drawbacks, for instance, the vertical distribution of the sediment in suspension is lost, gravitational effects for bedload transport is neglected and the models are usually too simplified for practical situations. We present here some recent advances in sediment transport modeling that aim to overcome the difficulties present in classic models. In particular, for suspended transport, a multilayer approach results as a promising tool. This allows to keep track of the vertical distribution of sediment and the computational cost is less expensive than a fully 3D approach. In what concerns bedload transport, a new general formulation will be introduced that recovers classic formulae as a particular case, but incorporates more information on the physics of the problem. This makes the model more suitable for practical applications. ACKNOWLEDGMENTS This research has been partially supported by the Junta de Andalucía research project TESELA (P11-RNM7069) and by the Spanish Government and FEDER through the research project DAIFLUID (MTM2012-38383-C02-01 and MTM2012-38383-C02-02)

  16. Coupled ER to Golgi Transport Reconstituted with Purified Cytosolic Proteins

    PubMed Central

    Barlowe, Charles

    1997-01-01

    A cell-free vesicle fusion assay that reproduces a subreaction in transport of pro-α-factor from the ER to the Golgi complex has been used to fractionate yeast cytosol. Purified Sec18p, Uso1p, and LMA1 in the presence of ATP and GTP satisfies the requirement for cytosol in fusion of ER-derived vesicles with Golgi membranes. Although these purified factors are sufficient for vesicle docking and fusion, overall ER to Golgi transport in yeast semi-intact cells depends on COPII proteins (components of a membrane coat that drive vesicle budding from the ER). Thus, membrane fusion is coupled to vesicle formation in ER to Golgi transport even in the presence of saturating levels of purified fusion factors. Manipulation of the semi-intact cell assay is used to distinguish freely diffusible ER- derived vesicles containing pro-α-factor from docked vesicles and from fused vesicles. Uso1p mediates vesicle docking and produces a dilution resistant intermediate. Sec18p and LMA1 are not required for the docking phase, but are required for efficient fusion of ER- derived vesicles with the Golgi complex. Surprisingly, elevated levels of Sec23p complex (a subunit of the COPII coat) prevent vesicle fusion in a reversible manner, but do not interfere with vesicle docking. Ordering experiments using the dilution resistant intermediate and reversible Sec23p complex inhibition indicate Sec18p action is required before LMA1 function. PMID:9382859

  17. Osmotic water transport through carbon nanotube membranes

    PubMed Central

    Kalra, Amrit; Garde, Shekhar; Hummer, Gerhard

    2003-01-01

    We use molecular dynamics simulations to study osmotically driven transport of water molecules through hexagonally packed carbon nanotube membranes. Our simulation setup comprises two such semipermeable membranes separating compartments of pure water and salt solution. The osmotic force drives water flow from the pure-water to the salt-solution compartment. Monitoring the flow at molecular resolution reveals several distinct features of nanoscale flows. In particular, thermal fluctuations become significant at the nanoscopic length scales, and as a result, the flow is stochastic in nature. Further, the flow appears frictionless and is limited primarily by the barriers at the entry and exit of the nanotube pore. The observed flow rates are high (5.8 water molecules per nanosecond and nanotube), comparable to those through the transmembrane protein aquaporin-1, and are practically independent of the length of the nanotube, in contrast to predictions of macroscopic hydrodynamics. All of these distinct characteristics of nanoscopic water flow can be modeled quantitatively by a 1D continuous-time random walk. At long times, the pure-water compartment is drained, and the net flow of water is interrupted by the formation of structured solvation layers of water sandwiched between two nanotube membranes. Structural and thermodynamic aspects of confined water monolayers are studied. PMID:12878724

  18. Coupled Eulerian-Lagrangian transport of large debris by tsunamis

    NASA Astrophysics Data System (ADS)

    Conde, Daniel A. S.; Ferreira, Rui M. L.; Sousa Oliveira, Carlos

    2016-04-01

    Tsunamis are notorious for the large disruption they can cause on coastal environments, not only due to the imparted momentum of the incoming wave but also due to its capacity to transport large quantities of solid debris, either from natural or human-made sources, over great distances. A 2DH numerical model under development at CERIS-IST (Ferreira et al., 2009; Conde, 2013) - STAV2D - capable of simulating solid transport in both Eulerian and Lagrangian paradigms will be used to assess the relevance of Lagrangian-Eulerian coupling when modelling the transport of solid debris by tsunamis. The model has been previously validated and applied to tsunami scenarios (Conde, 2013), being well-suited for overland tsunami propagation and capable of handling morphodynamic changes in estuaries and seashores. The discretization scheme is an explicit Finite Volume technique employing flux-vector splitting and a reviewed Roe-Riemann solver. Source term formulations are employed in a semi-implicit way, including the two-way coupling of the Lagrangian and Eulerian solvers by means of conservative mass and momentum transfers between fluid and solid phases. The model was applied to Sines Port, a major commercial port in Portugal, where two tsunamigenic scenarios are considered: an 8.5 Mw scenario, consistent with the Great Lisbon Earthquake and Tsunami of the 1st November 1755 (Baptista, 2009), and an hypothetical 9.5 Mw worst-case scenario based on the same historical event. Open-ocean propagation of these scenarios were simulated with GeoClaw model from ClawPack (Leveque, 2011). Following previous efforts on the modelling of debris transport by tsunamis in seaports (Conde, 2015), this work discusses the sensitivity of the obtained results with respect to the phenomenological detail of the employed Eulerian-Lagrangian formulation and the resolution of the mesh used in the Eulerian solver. The results have shown that the fluid to debris mass ratio is the key parameter regarding the

  19. Understanding transport in model water desalination membranes

    NASA Astrophysics Data System (ADS)

    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.

  20. Transport properties of supercooled confined water

    NASA Astrophysics Data System (ADS)

    Mallamace, F.; Branca, C.; Broccio, M.; Corsaro, C.; Gonzalez-Segredo, N.; Spooren, J.; Stanley, H. E.; Chen, S.-H.

    2008-07-01

    This article presents an overview of recent experiments performed on transport properties of water in the deeply supercooled region, a temperature region of fundamental importance in the science of water. We report data of nuclear magnetic resonance, quasi-elastic neutron scattering, Fourier-transform infrared spectroscopy, and Raman spectroscopy, studying water confined in nanometer-scale environments. When contained within small pores, water does not crystallise, and can be supercooled well below its homogeneous nucleation temperature Th. On this basis it is possible to carry out a careful analysis of the well known thermodynamical anomalies of water. Studying the temperature and pressure dependencies of water dynamics, we show that the liquid-liquid phase transition (LLPT) hypothesis represents a reliable model for describing liquid water. In this model, water in the liquid state is a mixture of two different local structures, characterised by different densities, namely the low density liquid (LDL) and the high-density liquid (HDL). The LLPT line should terminate at a special transition point: a low-T liquid-liquid critical point. We discuss the following experimental findings on liquid water: (i) a crossover from non-Arrhenius behaviour at high T to Arrhenius behaviour at low T in transport parameters; (ii) a breakdown of the Stokes-Einstein relation; (iii) the existence of a Widom line, which is the locus of points corresponding to maximum correlation length in the p-T phase diagram and which ends in the liquid-liquid critical point; (iv) the direct observation of the LDL phase; (v) a minimum in the density at approximately 70 K below the temperature of the density maximum. In our opinion these results represent the experimental proofs of the validity of the LLPT hypothesis.

  1. Polyacrylamide Transport in Water Delivery Canals

    NASA Astrophysics Data System (ADS)

    Chen, L.; Zhu, J.; Young, M.

    2007-12-01

    Linear, anionic polyacrylamide (PAM) is being considered in the western United States as a technology to reduce seepage in unlined water delivery canals. A broad laboratory and field testing program has been undertaken to understand the benefits and potential environmental impacts of PAM use. The ability to predict the fate and transport of PAM in water delivery canals could prove to be a useful planning tool for PAM application. However, one key area of uncertainty of this type of canal treatment is the hydration, reaction, and settling rates of PAM after the dry powder is added to the canal water. In this study, we have developed a model that incorporates a number of known physical and chemical processes that can affect PAM transport, such as convection, dispersion, dissolution, flocculation, and settling, while solving the governing convection-dispersion transport equation. The model uses a mixed analytical and advanced numerical approach, and implements a transient partitioning of PAM mass between the canal water, the substrate soil, and potentially to open water bodies downstream of the application point. All source terms are modeled based on physical and chemical mechanisms as well as laboratory or field determined parameters. To more closely simulate field treatment of some canals, where PAM application moves upstream in time, the model is capable of implementing either a fixed or mobile upper boundary. In the latter treatment, the PAM can be added discretely or continuously in both time and space. A number of test situations have been simulated thus far, including theoretical and hypothetical cases for a wide range of conditions. The model also performed well when predicting PAM concentrations from a full-scale canal treatment experiment. The model provides a useful tool for predicting PAM fate and transport in water delivery canals, and therefore can play an important role in evaluating the efficacy of PAM application for water resources management

  2. Two-Dimensional Ground Water Transport

    1992-03-05

    FRACFLO computes the two-dimensional, space, time dependent, convective dispersive transport of a single radionuclide in an unbounded single or multiple parallel fracture system with constant aperture. It calculates the one-dimensional diffusive transport into the rock matrix as well as the mass flux and cumulative mass flux at any point in the fracture. Steady-state isothermal ground water flow and parallel streamlines are assumed in the fracture, and the rock matrix is considered to be fully saturatedmore » with immobile water. The model can treat a single or multiple finite patch source or a Gaussian distributed source subject to a step or band release mode.« less

  3. Water dynamics in the rhizosphere - a new model of coupled water uptake and mucilage exudation

    NASA Astrophysics Data System (ADS)

    Kroener, Eva; Holz, Maire; Ahmed, Mutez; Zarebanadkouki, Mohsen; Bittelli, Marco; Carminati, Andrea

    2016-04-01

    The flow of water from soil to plant roots is affected by the narrow region of soil close to the roots, the so-called rhizosphere. The rhizosphere is influenced by mucilage, a polymeric gel exuded by roots that alters the hydraulic properties of the rhizosphere. Here we present a model that accounts for: (a) an increase in equilibrium water retention curve caused by the water holding capacity of mucilage, (b) a reduction of hydraulic conductivity at a given water content due to the higher viscosity of mucilage and (c) the swelling and shrinking dynamics by decoupling water content and water potential and introducing a non-equilibrium water retention curve. The model has been tested for mixtures of soil and mucilage and we applied it to simulate observations of previous experiments with real plants growing in soil that show evidences of altered hydraulic dynamics in the rhizosphere. Furthermore we present results about how the parameters of the model depend on soil texture and root age. Finally we couple our hydraulic model to a diffusion model of mucilage into the soil. Opposed to classical solute transport models here the water flow in the rhizosphere is affected by the concentration distribution of mucilage.

  4. Water dynamics in the rhizosphere - a new model of coupled water uptake and mucilage exudation

    NASA Astrophysics Data System (ADS)

    Kroener, E.

    2015-12-01

    The flow of water from soil to plant roots is affected by the narrow region of soil close to the roots, the so called rhizosphere. The rhizosphere is influenced by mucilage, a polymeric gel exuded by roots that alters the hydraulic properties of the rhizosphere. Here we present a model that accounts for: (a) an increase in equilibrium water retention curve caused by the water holding capacity of mucilage, (b) a reduction of hydraulic conductivity at same water content due to the higher viscosity of mucilage and (c) the swelling and shrinking dynamics by decoupling water content and water potential and introducing a non-equilibrium water retention curve. The model has been tested for mixtures of soil and mucilage and we applied it to simulate observations of previous experiments with real plants growing in soil that show evidences of altered hydraulic dynamics in the rhizosphere. Furthermore we presen results about how the parameters of the model depend on soil texture and root age. Finally we couple our hydraulic model to a diffusion model of mucilage into the soil. Opposed to classical solute transport experiments the water flow in the rhizosphere is affected by the concentration distribution of mucilage.

  5. Water transport control in carbon nanotube arrays

    PubMed Central

    2014-01-01

    Based on a recent scaling law of the water mobility under nanoconfined conditions, we envision novel strategies for precise modulation of water diffusion within membranes made of carbon nanotube arrays (CNAs). In a first approach, the water diffusion coefficient D may be tuned by finely controlling the size distribution of the pore size. In the second approach, D can be varied at will by means of externally induced electrostatic fields. Starting from the latter strategy, switchable molecular sieves are proposed, where membranes are properly designed with sieving and permeation features that can be dynamically activated/deactivated. Areas where a precise control of water transport properties is beneficial range from energy and environmental engineering up to nanomedicine. PMID:25313305

  6. Ethylene enhances water transport in hypoxic aspen.

    PubMed

    Kamaluddin, Mohammed; Zwiazek, Janusz J

    2002-03-01

    Water transport was examined in solution culture grown seedlings of aspen (Populus tremuloides) after short-term exposures of roots to exogenous ethylene. Ethylene significantly increased stomatal conductance, root hydraulic conductivity (L(p)), and root oxygen uptake in hypoxic seedlings. Aerated roots that were exposed to ethylene also showed enhanced L(p). An ethylene action inhibitor, silver thiosulphate, significantly reversed the enhancement of L(p) by ethylene. A short-term exposure of excised roots to ethylene significantly enhanced the root water flow (Q(v)), measured by pressurizing the roots at 0.3 MPa. The Q(v) values in ethylene-treated roots declined significantly when 50 microM HgCl(2) was added to the root medium and this decline was reversed by the addition of 20 mM 2-mercaptoethanol. The results suggest that the response of Q(v) to ethylene involves mercury-sensitive water channels and that root-absorbed ethylene enhanced water permeation through roots, resulting in an increase in root water transport and stomatal opening in hypoxic seedlings.

  7. Human platelet osmotic water and nonelectrolyte transport.

    PubMed

    Meyer, M M; Verkman, A S

    1986-10-01

    The osmotic water (Pf) and nonelectrolyte permeability (Ps) properties of human platelets were characterized using the stopped-flow light-scattering technique. At 37 degrees C, Pf = 0.007 +/- 0.001 cm/s, the urea reflection coefficient (sigma urea) = 0.95 +/- 0.04, and Ps for a series of permeant nonelectrolytes was (in cm X s-1 X 10(-6)) 2.1 (urea), 3.5 (glycerol), 3.8 (thiourea), 17 (ethylene glycol), 18 (acetamide), 23 (formamide), and 24 (butyramide). Pf did not depend on the size of the osmotic gradient or on the direction of volume flow. Mercurial sulfhydryl reagents did not inhibit osmotic water transport, and phloretin and phenylurea did not inhibit urea transport. There was a discontinuity in the temperature dependence for both Pf and urea permeability (P urea) at 36 degrees C; enthalpy (delta H) = 25 (greater than 36 degrees C) and 4.4 kcal/mol (less than 36 degrees C) for Pf, and delta H = 26 (greater than 36 degrees C) and 7 kcal/mol (less than 36 degrees C) for P urea. In contrast to the facilitated water and urea transport systems in the red blood cell, these results suggest that the mechanism for water and urea transport in the platelet is primarily by diffusion through membrane phospholipid. A computer-simulated model of platelet circulation through the renal medulla, based on the measured values for Pf, P urea, and sigma urea, indicated that platelets undergo an approximately 40% decrease in volume in the inner medulla and an approximately 20% overshoot in volume as they return to the external isosmotic environment. PMID:3766720

  8. Transport of organelles by elastically coupled motor proteins.

    PubMed

    Bhat, Deepak; Gopalakrishnan, Manoj

    2016-07-01

    Motor-driven intracellular transport is a complex phenomenon where multiple motor proteins simultaneously attached on to a cargo engage in pulling activity, often leading to tug-of-war, displaying bidirectional motion. However, most mathematical and computational models ignore the details of the motor-cargo interaction. A few studies have focused on more realistic models of cargo transport by including elastic motor-cargo coupling, but either restrict the number of motors and/or use purely phenomenological forms for force-dependent hopping rates. Here, we study a generic model in which N motors are elastically coupled to a cargo, which itself is subjected to thermal noise in the cytoplasm and to an additional external applied force. The motor-hopping rates are chosen to satisfy detailed balance with respect to the energy of elastic stretching. With these assumptions, an (N + 1) -variable master equation is constructed for dynamics of the motor-cargo complex. By expanding the hopping rates to linear order in fluctuations in motor positions, we obtain a linear Fokker-Planck equation. The deterministic equations governing the average quantities are separated out and explicit analytical expressions are obtained for the mean velocity and diffusion coefficient of the cargo. We also study the statistical features of the force experienced by an individual motor and quantitatively characterize the load-sharing among the cargo-bound motors. The mean cargo velocity and the effective diffusion coefficient are found to be decreasing functions of the stiffness. While the increase in the number of motors N does not increase the velocity substantially, it decreases the effective diffusion coefficient which falls as 1/N asymptotically. We further show that the cargo-bound motors share the force exerted on the cargo equally only in the limit of vanishing elastic stiffness; as stiffness is increased, deviations from equal load sharing are observed. Numerical simulations agree with

  9. Bidirectional transepithelial water transport: measurement and governing mechanisms.

    PubMed Central

    Phillips, J E; Wong, L B; Yeates, D B

    1999-01-01

    In the search for the mechanisms whereby water is transported across biological membranes, we hypothesized that in the airways, the hydration of the periciliary fluid layer is regulated by luminal-to-basolateral water transport coupled to active transepithelial sodium transport. The luminal-to-basolateral (JWL-->B) and the basolateral-to-luminal (JWB-->L) transepithelial water fluxes across ovine tracheal epithelia were measured simultaneously. The JWL-->B (6.1 microliter/min/cm2) was larger than JWB-->L (4.5 microliter/min/cm2, p < 0.05, n = 30). The corresponding water diffusional permeabilities were PdL-->B = 1.0 x 10(-4) cm/s and PdB-->L = 7.5 x 10(-5) cm/s. The activation energy (Ea) of JWL-->B (11.6 kcal/mol) was larger than the Ea of JWB-->L (6.5 kcal/mol, p < 0.05, n = 5). Acetylstrophanthidin (100 microM basolateral) reduced JWL-->B from 6.1 to 4.4 microliter/min/cm2 (p < 0. 05, n = 5) and abolished the PD. Amiloride (10 microM luminal) reduced JWL-->B from 5.7 to 3.7 microliter/min/cm2 (p < 0.05, n = 5) and reduced PD by 44%. Neither of these agents significantly changed JWB-->L. These data indicate that in tracheal epithelia under homeostatic conditions, JWB-->L was dominated by diffusion (Ea = 4.6 kcal/mol), whereas approximately 30% of JWL-->B was coupled to the active Na+,K+-ATPase pump (Ea = 27 kcal/mol). PMID:9929488

  10. Coupling of hydrologic transport and chemical reactions in a stream affected by acid mine drainage

    USGS Publications Warehouse

    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.

  11. Generic Procedure for Coupling the PHREEQC Geochemical Modeling Framework with Flow and Solute Transport Simulators

    NASA Astrophysics Data System (ADS)

    Wissmeier, L. C.; Barry, D. A.

    2009-12-01

    Computer simulations of water availability and quality play an important role in state-of-the-art water resources management. However, many of the most utilized software programs focus either on physical flow and transport phenomena (e.g., MODFLOW, MT3DMS, FEFLOW, HYDRUS) or on geochemical reactions (e.g., MINTEQ, PHREEQC, CHESS, ORCHESTRA). In recent years, several couplings between both genres of programs evolved in order to consider interactions between flow and biogeochemical reactivity (e.g., HP1, PHWAT). Software coupling procedures can be categorized as ‘close couplings’, where programs pass information via the memory stack at runtime, and ‘remote couplings’, where the information is exchanged at each time step via input/output files. The former generally involves modifications of software codes and therefore expert programming skills are required. We present a generic recipe for remotely coupling the PHREEQC geochemical modeling framework and flow and solute transport (FST) simulators. The iterative scheme relies on operator splitting with continuous re-initialization of PHREEQC and the FST of choice at each time step. Since PHREEQC calculates the geochemistry of aqueous solutions in contact with soil minerals, the procedure is primarily designed for couplings to FST’s for liquid phase flow in natural environments. It requires the accessibility of initial conditions and numerical parameters such as time and space discretization in the input text file for the FST and control of the FST via commands to the operating system (batch on Windows; bash/shell on Unix/Linux). The coupling procedure is based on PHREEQC’s capability to save the state of a simulation with all solid, liquid and gaseous species as a PHREEQC input file by making use of the dump file option in the TRANSPORT keyword. The output from one reaction calculation step is therefore reused as input for the following reaction step where changes in element amounts due to advection

  12. Coupled flow and salinity transport modelling in semi-arid environments: The Shashe River Valley, Botswana

    NASA Astrophysics Data System (ADS)

    Bauer, Peter; Held, Rudolf J.; Zimmermann, Stephanie; Linn, Flenner; Kinzelbach, Wolfgang

    2006-01-01

    Numerical groundwater modelling is used as the base for sound aquifer system analysis and water resources assessment. In many cases, particularly in semi-arid and arid regions, groundwater flow is intricately linked to salinity transport. A case in point is the Shashe River Valley in Botswana. A freshwater aquifer located around an ephemeral stream is depleted by the combined effect of transpiration and pumping. Quantitative system analysis reveals that the amount of water taken by transpiration is far more than the quantities pumped for water supply. Furthermore, the salinity distribution in and around Shashe River Valley as well as its temporal dynamics can be satisfactorily reproduced if the transpiration is modelled as a function of groundwater salinity. The location and dynamics of the saltwater-freshwater interface are highly sensitive to the parameterization of evaporative and transpirative salt enrichment. An existing numerical code for coupled flow/transport simulations (SEAWAT) was adapted to this situation. Model results were checked against a large set of field data including water levels, water chemistry, isotope data and ground and airborne geophysical data. The resulting groundwater model was able to reproduce the long-term development of the freshwater lens located in Shashe River Valley as well as the decline in piezometric heads observed over the last decade. Furthermore, the old age of the saline water surrounding the central freshwater lens could be explained.

  13. Modeling coupled nanoparticle aggregation and transport in porous media: A Lagrangian approach

    NASA Astrophysics Data System (ADS)

    Taghavy, Amir; Pennell, Kurt D.; Abriola, Linda M.

    2015-01-01

    Changes in nanoparticle size and shape due to particle-particle interactions (i.e., aggregation or agglomeration) may significantly alter particle mobility and retention in porous media. To date, however, few modeling studies have considered the coupling of transport and particle aggregation processes. The majority of particle transport models employ an Eulerian modeling framework and are, consequently, limited in the types of collisions and aggregate sizes that can be considered. In this work, a more general Lagrangian modeling framework is developed and implemented to explore coupled nanoparticle aggregation and transport processes. The model was verified through comparison of model simulations to published results of an experimental and Eulerian modeling study (Raychoudhury et al., 2012) of carboxymethyl cellulose (CMC)-modified nano-sized zero-valent iron particle (nZVI) transport and retention in water-saturated sand columns. A model sensitivity analysis reveals the influence of influent particle concentration (ca. 70 to 700 mg/L), primary particle size (10-100 nm) and pore water velocity (ca. 1-6 m/day) on particle-particle, and, consequently, particle-collector interactions. Model simulations demonstrate that, when environmental conditions promote particle-particle interactions, neglecting aggregation effects can lead to under- or over-estimation of nanoparticle mobility. Results also suggest that the extent to which higher order particle-particle collisions influence aggregation kinetics will increase with the fraction of primary particles. This work demonstrates the potential importance of time-dependent aggregation processes on nanoparticle mobility and provides a numerical model capable of capturing/describing these interactions in water-saturated porous media.

  14. Neutron Transport Models and Methods for HZETRN and Coupling to Low Energy Light Ion Transport

    NASA Technical Reports Server (NTRS)

    Blattnig, S.R.; Slaba, T.C.; Heinbockel, J.H.

    2008-01-01

    Exposure estimates inside space vehicles, surface habitats, and high altitude aircraft exposed to space radiation are highly influenced by secondary neutron production. The deterministic transport code HZETRN has been identified as a reliable and efficient tool for such studies, but improvements to the underlying transport models and numerical methods are still necessary. In this paper, the forward-backward (FB) and directionally coupled forward-backward (DC) neutron transport models are derived, numerical methods for the FB model are reviewed, and a computationally efficient numerical solution is presented for the DC model. Both models are compared to the Monte Carlo codes HETCHEDS and FLUKA, and the DC model is shown to agree closely with the Monte Carlo results. Finally, it is found in the development of either model that the decoupling of low energy neutrons from the light ion (A<4) transport procedure adversely affects low energy light ion fluence spectra and exposure quantities. A first order correction is presented to resolve the problem, and it is shown to be both accurate and efficient.

  15. Regulated traffic of anion transporters in mammalian Brunner's glands: a role for water and fluid transport

    PubMed Central

    Collaco, Anne M.; Jakab, Robert L.; Hoekstra, Nadia E.; Mitchell, Kisha A.; Brooks, Amos

    2013-01-01

    The Brunner's glands of the proximal duodenum exert barrier functions through secretion of glycoproteins and antimicrobial peptides. However, ion transporter localization, function, and regulation in the glands are less clear. Mapping the subcellular distribution of transporters is an important step toward elucidating trafficking mechanisms of fluid transport in the gland. The present study examined 1) changes in the distribution of intestinal anion transporters and the aquaporin 5 (AQP5) water channel in rat Brunner's glands following second messenger activation and 2) anion transporter distribution in Brunner's glands from healthy and disease-affected human tissues. Cystic fibrosis transmembrane conductance regulator (CFTR), AQP5, sodium-potassium-coupled chloride cotransporter 1 (NKCC1), sodium-bicarbonate cotransporter (NBCe1), and the proton pump vacuolar ATPase (V-ATPase) were localized to distinct membrane domains and in endosomes at steady state. Carbachol and cAMP redistributed CFTR to the apical membrane. cAMP-dependent recruitment of CFTR to the apical membrane was accompanied by recruitment of AQP5 that was reversed by a PKA inhibitor. cAMP also induced apical trafficking of V-ATPase and redistribution of NKCC1 and NBCe1 to the basolateral membranes. The steady-state distribution of AQP5, CFTR, NBCe1, NKCC1, and V-ATPase in human Brunner's glands from healthy controls, cystic fibrosis, and celiac disease resembled that of rat; however, the distribution profiles were markedly attenuated in the disease-affected duodenum. These data support functional transport of chloride, bicarbonate, water, and protons by second messenger-regulated traffic in mammalian Brunner's glands under physiological and pathophysiological conditions. PMID:23744739

  16. Regulated traffic of anion transporters in mammalian Brunner's glands: a role for water and fluid transport.

    PubMed

    Collaco, Anne M; Jakab, Robert L; Hoekstra, Nadia E; Mitchell, Kisha A; Brooks, Amos; Ameen, Nadia A

    2013-08-01

    The Brunner's glands of the proximal duodenum exert barrier functions through secretion of glycoproteins and antimicrobial peptides. However, ion transporter localization, function, and regulation in the glands are less clear. Mapping the subcellular distribution of transporters is an important step toward elucidating trafficking mechanisms of fluid transport in the gland. The present study examined 1) changes in the distribution of intestinal anion transporters and the aquaporin 5 (AQP5) water channel in rat Brunner's glands following second messenger activation and 2) anion transporter distribution in Brunner's glands from healthy and disease-affected human tissues. Cystic fibrosis transmembrane conductance regulator (CFTR), AQP5, sodium-potassium-coupled chloride cotransporter 1 (NKCC1), sodium-bicarbonate cotransporter (NBCe1), and the proton pump vacuolar ATPase (V-ATPase) were localized to distinct membrane domains and in endosomes at steady state. Carbachol and cAMP redistributed CFTR to the apical membrane. cAMP-dependent recruitment of CFTR to the apical membrane was accompanied by recruitment of AQP5 that was reversed by a PKA inhibitor. cAMP also induced apical trafficking of V-ATPase and redistribution of NKCC1 and NBCe1 to the basolateral membranes. The steady-state distribution of AQP5, CFTR, NBCe1, NKCC1, and V-ATPase in human Brunner's glands from healthy controls, cystic fibrosis, and celiac disease resembled that of rat; however, the distribution profiles were markedly attenuated in the disease-affected duodenum. These data support functional transport of chloride, bicarbonate, water, and protons by second messenger-regulated traffic in mammalian Brunner's glands under physiological and pathophysiological conditions. PMID:23744739

  17. Solitons Transport Water through Narrow Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Sisan, Thomas B.; Lichter, Seth

    2014-01-01

    Transformative technologies for desalination and chemical separations call for understanding molecular transport through man-made and biological nanochannels. Using numerical simulation of single-file flow of water through carbon nanotubes, we find that flow is due to fast-moving density variations (solitons) that are additive so flow rate is proportional to number of solitons. Simulation results match predictions from a theoretical model for soliton propagation. From 1-300 K flow rates increase as temperature decreases. Our results build a fundamentally new understanding of nanochannel flows and suggest new principles for the design of nanoscale devices.

  18. Solitons transport water through narrow carbon nanotubes.

    PubMed

    Sisan, Thomas B; Lichter, Seth

    2014-01-31

    Transformative technologies for desalination and chemical separations call for understanding molecular transport through man-made and biological nanochannels. Using numerical simulation of single-file flow of water through carbon nanotubes, we find that flow is due to fast-moving density variations (solitons) that are additive so flow rate is proportional to number of solitons. Simulation results match predictions from a theoretical model for soliton propagation. From 1-300 K flow rates increase as temperature decreases. Our results build a fundamentally new understanding of nanochannel flows and suggest new principles for the design of nanoscale devices.

  19. Radionuclide transport coupled with bentonite extrusion in a saturated fracture system

    NASA Astrophysics Data System (ADS)

    Borrelli, Robert Angelo

    The study in this dissertation focuses on the characterization of radionuclide migration in a water saturated fracture. The near field of a high level radioactive waste repository contains the engineered barrier system, which provides manufactured components designed to limit radionuclide releases to the environment. A major component in this system involves the utilization of bentonite as a buffer to protect the degraded waste package and limit release of radionuclides into intersecting fractures that pose possible pathways for transport to the environment. A model is derived for radionuclide migration through this fracture. The model incorporates the features of bentonite: extrusion into the fracture, sorption, and the effect of bentonite swelling on groundwater flow. The resulting derivation of this model is a coupled system of differential equations. The differential equation describing the mass conservation of radionuclides is coupled to the equation system for bentonite extrusion. The models are coupled through the parameters in the radionuclide transport model, which are dependent on the spatial distribution of solid material in the domain. Numerical evaluations of the solution to this radionuclide transport model were conducted for neptunium, a weakly sorbing radionuclide and americium, a strongly sorbing radionuclide. Results were presented in terms normalized spatial distribution of radionuclide concentration in the fluid phase and normalized radionuclide release rate in the fluid phase. Major findings of the study conducted for this dissertation are provided. (1) Bentonite extrusion affects fluid phase advection resulting in groundwater flow countercurrent to the direction of extrusion to the direction of radionuclide migration. (2) The sorption distribution coefficient is the most important parameter affecting radionuclide behavior in this system for this model. (3) Simulations of the model for americium, a highly sorbing radionuclide, indicate that

  20. Oxygen tolerance and coupling of mitochondrial electron transport.

    PubMed

    Campian, Jian Li; Qian, Mingwei; Gao, Xueshan; Eaton, John W

    2004-11-01

    Oxygen is critical to aerobic metabolism, but excessive oxygen (hyperoxia) causes cell injury and death. An oxygen-tolerant strain of HeLa cells, which proliferates even under 80% O2, termed "HeLa-80," was derived from wild-type HeLa cells ("HeLa-20") by selection for resistance to stepwise increases of oxygen partial pressure. Surprisingly, antioxidant defenses and susceptibility to oxidant-mediated killing do not differ between these two strains of HeLa cells. However, under both 20 and 80% O2, intracellular reactive oxygen species (ROS) production is significantly (approximately 2-fold) less in HeLa-80 cells. In both cell lines the source of ROS is evidently mitochondrial. Although HeLa-80 cells consume oxygen at the same rate as HeLa-20 cells, they consume less glucose and produce less lactic acid. Most importantly, the oxygen-tolerant HeLa-80 cells have significantly higher cytochrome c oxidase activity (approximately 2-fold), which may act to deplete upstream electron-rich intermediates responsible for ROS generation. Indeed, preferential inhibition of cytochrome c oxidase by treatment with n-methyl protoporphyrin (which selectively diminishes synthesis of heme a in cytochrome c oxidase) enhances ROS production and abrogates the oxygen tolerance of the HeLa-80 cells. Thus, it appears that the remarkable oxygen tolerance of these cells derives from tighter coupling of the electron transport chain. PMID:15328348

  1. CFEST Coupled Flow, Energy & Solute Transport Version CFEST005 User’s Guide

    SciTech Connect

    Freedman, Vicky L.; Chen, Yousu; Gilca, Alex; Cole, Charles R.; Gupta, Sumant K.

    2006-07-20

    The CFEST (Coupled Flow, Energy, and Solute Transport) simulator described in this User’s Guide is a three-dimensional finite-element model used to evaluate groundwater flow and solute mass transport. Confined and unconfined aquifer systems, as well as constant and variable density fluid flows can be represented with CFEST. For unconfined aquifers, the model uses a moving boundary for the water table, deforming the numerical mesh so that the uppermost nodes are always at the water table. For solute transport, changes in concentra¬tion of a single dissolved chemical constituent are computed for advective and hydrodynamic transport, linear sorption represented by a retardation factor, and radioactive decay. Although several thermal parameters described in this User’s Guide are required inputs, thermal transport has not yet been fully implemented in the simulator. Once fully implemented, transport of thermal energy in the groundwater and solid matrix of the aquifer can also be used to model aquifer thermal regimes. The CFEST simulator is written in the FORTRAN 77 language, following American National Standards Institute (ANSI) standards. Execution of the CFEST simulator is controlled through three required text input files. These input file use a structured format of associated groups of input data. Example input data lines are presented for each file type, as well as a description of the structured FORTRAN data format. Detailed descriptions of all input requirements, output options, and program structure and execution are provided in this User’s Guide. Required inputs for auxillary CFEST utilities that aide in post-processing data are also described. Global variables are defined for those with access to the source code. Although CFEST is a proprietary code (CFEST, Inc., Irvine, CA), the Pacific Northwest National Laboratory retains permission to maintain its own source, and to distribute executables to Hanford subcontractors.

  2. Mesoscopic modeling of liquid water transport in polymer electrolyte fuel cells

    SciTech Connect

    Mukherjee, Partha P; Wang, Chao Yang

    2008-01-01

    A key performance limitation in polymer electrolyte fuel cells (PEFC), manifested in terms of mass transport loss, originates from liquid water transport and resulting flooding phenomena in the constituent components. Liquid water leads to the coverage of the electrochemically active sites in the catalyst layer (CL) rendering reduced catalytic activity and blockage of the available pore space in the porous CL and fibrous gas diffusion layer (GDL) resulting in hindered oxygen transport to the active reaction sites. The cathode CL and the GDL therefore playa major role in the mass transport loss and hence in the water management of a PEFC. In this article, we present the development of a mesoscopic modeling formalism coupled with realistic microstructural delineation to study the profound influence of the pore structure and surface wettability on liquid water transport and interfacial dynamics in the PEFC catalyst layer and gas diffusion layer.

  3. Development of a three-dimensional, regional, coupled wave, current, and sediment-transport model

    USGS Publications Warehouse

    Warner, J.C.; Sherwood, C.R.; Signell, R.P.; Harris, C.K.; Arango, H.G.

    2008-01-01

    We are developing a three-dimensional numerical model that implements algorithms for sediment transport and evolution of bottom morphology in the coastal-circulation model Regional Ocean Modeling System (ROMS v3.0), and provides a two-way link between ROMS and the wave model Simulating Waves in the Nearshore (SWAN) via the Model-Coupling Toolkit. The coupled model is applicable for fluvial, estuarine, shelf, and nearshore (surfzone) environments. Three-dimensional radiation-stress terms have been included in the momentum equations, along with effects of a surface wave roller model. The sediment-transport algorithms are implemented for an unlimited number of user-defined non-cohesive sediment classes. Each class has attributes of grain diameter, density, settling velocity, critical stress threshold for erosion, and erodibility constant. Suspended-sediment transport in the water column is computed with the same advection-diffusion algorithm used for all passive tracers and an additional algorithm for vertical settling that is not limited by the CFL criterion. Erosion and deposition are based on flux formulations. A multi-level bed framework tracks the distribution of every size class in each layer and stores bulk properties including layer thickness, porosity, and mass, allowing computation of bed morphology and stratigraphy. Also tracked are bed-surface properties including active-layer thickness, ripple geometry, and bed roughness. Bedload transport is calculated for mobile sediment classes in the top layer. Bottom-boundary layer submodels parameterize wave-current interactions that enhance bottom stresses and thereby facilitate sediment transport and increase bottom drag, creating a feedback to the circulation. The model is demonstrated in a series of simple test cases and a realistic application in Massachusetts Bay. ?? 2008 Elsevier Ltd. All rights reserved.

  4. Development of a three-dimensional, regional, coupled wave, current, and sediment-transport model

    NASA Astrophysics Data System (ADS)

    Warner, John C.; Sherwood, Christopher R.; Signell, Richard P.; Harris, Courtney K.; Arango, Hernan G.

    2008-10-01

    We are developing a three-dimensional numerical model that implements algorithms for sediment transport and evolution of bottom morphology in the coastal-circulation model Regional Ocean Modeling System (ROMS v3.0), and provides a two-way link between ROMS and the wave model Simulating Waves in the Nearshore (SWAN) via the Model-Coupling Toolkit. The coupled model is applicable for fluvial, estuarine, shelf, and nearshore (surfzone) environments. Three-dimensional radiation-stress terms have been included in the momentum equations, along with effects of a surface wave roller model. The sediment-transport algorithms are implemented for an unlimited number of user-defined non-cohesive sediment classes. Each class has attributes of grain diameter, density, settling velocity, critical stress threshold for erosion, and erodibility constant. Suspended-sediment transport in the water column is computed with the same advection-diffusion algorithm used for all passive tracers and an additional algorithm for vertical settling that is not limited by the CFL criterion. Erosion and deposition are based on flux formulations. A multi-level bed framework tracks the distribution of every size class in each layer and stores bulk properties including layer thickness, porosity, and mass, allowing computation of bed morphology and stratigraphy. Also tracked are bed-surface properties including active-layer thickness, ripple geometry, and bed roughness. Bedload transport is calculated for mobile sediment classes in the top layer. Bottom-boundary layer submodels parameterize wave-current interactions that enhance bottom stresses and thereby facilitate sediment transport and increase bottom drag, creating a feedback to the circulation. The model is demonstrated in a series of simple test cases and a realistic application in Massachusetts Bay.

  5. WATER TRANSPORT IN INVERTEBRATE PERIPHERAL NERVE FIBERS

    PubMed Central

    Nevis, Arnold H.

    1958-01-01

    Osmotic and diffusion permeabilities (Pf and Pd) of invertebrate nerve fibers to tritiated water were measured to determine what water flux studies could reveal about "the nerve membrane" and to directly test the possibility of active transport of water into or out of invertebrate nerve fibers. Pf/Pd ratios for lobster walking leg nerve fibers were found to be about 20 ± 7 at 14°C. Pd measurements were made for squid giant axons at 25°C. and found to yield a value of 4 x 10–4 cm.–1 sec.–1. When combined with the data of D. K. Hill for Pf, a Pf/Pd ratio of 21 ± 5 is obtained. These Pf/Pd ratios correspond to "effective pore radii" of about 16 ± 4 angstrom units, according to theories developed by Koefoed-Johnsen and Ussing and independently by Pappenheimer and his colleagues. Variations of water flux ratios with temperatures were studied and apparent activation energies calculated for both diffusion experiments and osmotic filtration experiments using the Arrhenius equation, and found to be close to 3 to 5 cal. per mole of water transferred. Cyanide (5 x 10–3 molar) and iodoacetate (1 x 10–3 molar) poisoned lobster leg nerve fibers showed no appreciable change in diffusion or osmotic filtration water effluxes. Caution in interpreting these proposed channels as simple pores was emphasized, but the possibility that such channels exist and are related to ionic flow is not incompatible with electrophysiological data. PMID:13525675

  6. Competition between Different S-Components for the Shared Energy Coupling Factor Module in Energy Coupling Factor Transporters.

    PubMed

    Majsnerowska, Maria; Ter Beek, Josy; Stanek, Weronika K; Duurkens, Ria H; Slotboom, Dirk J

    2015-08-11

    Energy coupling factor (ECF) transporters take up micronutrients in Bacteria and Archaea. They consist of a membrane-embedded S-component that provides substrate specificity and a three-subunit ECF module that couples ATP hydrolysis to transport. The S-components ThiT (for thiamin) and NiaX (for niacin) from Lactococcus lactis form complexes with the same ECF module. Here, we assayed the uptake of thiamin and niacin in Escherichia coli cells expressing the transporter genes. We demonstrate that the two different S-components compete for the ECF module, and that competition is more efficient in the presence of the transported substrate. The data suggest that binding and release of the S-components is a step in the transport cycle.

  7. Simulating Sediment Transport Processes in San Francisco Bay Using Coupled Hydrodynamic, Wave, and Sediment Transport Models

    NASA Astrophysics Data System (ADS)

    Bever, A. J.; MacWilliams, M.

    2012-12-01

    Under the conceptual model of sediment transport in San Pablo Bay, a sub-embayment of San Francisco Bay, proposed by Krone (1979), sediment typically enters San Pablo Bay during large winter and spring flows and is redistributed during summer conditions through wind wave resuspension and transport by tidal currents. A detailed understanding of how the waves and tides redistribute sediment within San Francisco Bay is critical for predicting how future sea level rise and a reduction in the sediment supply to the Bay will impact existing marsh and mudflat habitat, tidal marsh restoration projects, and ongoing maintenance dredging of the navigation channels. The three-dimensional UnTRIM San Francisco Bay-Delta Model was coupled with the Simulating WAves Nearshore (SWAN) wave model and the SediMorph morphological model, to develop a three-dimensional hydrodynamic, wind wave, and sediment transport model of the San Francisco Bay and the Sacramento-San Joaquin Delta. Numerical simulations of sediment resuspension due to tidal currents and wind waves and the subsequent transport of this sediment by tidal currents are used to quantify the spatial and temporal variability of sediment fluxes on the extensive shoals in San Pablo Bay under a range of tidal and wind conditions. The results demonstrate that suspended sediment concentration and sediment fluxes within San Pablo Bay are a complex product of tides and waves interacting spatially throughout the Bay, with concentrations responding to local resuspension and sediment advection. Sediment fluxes between the San Pablo Bay shoals and the deeper channel are highest during spring tides, and are elevated for up to a week following wave events, even though the greatest influence of the wave event occurs abruptly.

  8. Water transport in graphene nano-channels

    NASA Astrophysics Data System (ADS)

    Wagemann, Enrique; Oyarzua, Elton; Walther, J. H.; Zambrano, Harvey

    2015-11-01

    The transport of water in nanopores is of both fundamental and practical interest. Graphene Channels (GCs) are potential building blocks for nanofluidic devices due to their molecularly smooth walls and exceptional mechanical properties. Numerous studies have found a significant flow rate enhancement, defined as the ratio of the computed flow rate to that predicted from the classical Poiseuille model. Moreover, these studies point to the fact that the flow enhancement is a function of channel height and the fluid-wall physical-chemistry. In spite of the intensive research, an explicit relation between the chirality of the graphene walls and the slip length has not been established. In this study, we perform non-equilibrium molecular dynamics simulations of water flow in single- and multi-walled GCs. We examine the influence on the flow rates of dissipating the viscous heat produced by connecting the thermostat to the water molecules, the CNT wall atoms or both of them. From the atomic trajectories, we compute the fluid flow rates in GCs with zig-zag and armchair walls, heights from 1 to 4 nm and different number of graphene layers on the walls. A relation between the chirality, slip length, and flow enhancement is found. We aknowledge partial support from Fondecyt project 11130559 and Redoc udec.

  9. Noncontact transportation in water using ultrasonic traveling waves.

    PubMed

    Nomura, Shinfuku; Matula, Thomas J; Satonobu, Jun; Crum, Lawrence A

    2007-03-01

    A noncontact transport experiment in water using ultrasonic traveling waves was investigated. Acrylic, aluminum, and brass discs were used as test objects. Traveling waves were generated using two ultrasonic transducers attached at the ends of a vibrating plate. One side was used as the wave-source side and the other side was used as the wave-receiving side. Acrylic plates cemented to the sides of the vibrating plate formed a tank to hold water. Object transportation was accomplished by adding a small amount of water to the vibrating structure. The transport velocity of floating objects in water is faster than for floating transport in air because of buoyancy. The transport velocity of an object depends on water height. The minimum value of the velocity occurs when the disc thickness is equal to the water height. The transport velocity increases as the height of water increases. For very shallow depths, the largest velocity is obtained when cavitation-induced streaming occurs.

  10. Protein Mediated Magnetic Coupling between Lactate and Water Protons

    NASA Astrophysics Data System (ADS)

    Swanson, Scott D.

    1998-11-01

    The magnetic coupling between methyl lactate protons and water protons in samples of cross-linked bovine serum albumin (BSA) is studied. Cross-relaxation spectroscopy shows efficient magnetization transfer from immobilized BSA to both water and methyl lactate protons. Transient and steady-state NOE experiments reveal a negative intermolecular NOE between methyl lactate and water protons. Lactate is indirectly detected by selectively saturating the methyl lactate protons and measuring the decrease in water proton magnetization. Indirect detection of methyl lactate protons is an order of magnitude more sensitive than direct detection in these model systems. Lactate was indirectly imaged, via the water proton resonance, with 1.1-μl voxels in 2 min. Immobilized BSA reduces the intermolecular correlation time between water and lactate protons into the spin-diffusion limit where the NOE is negative. Possible molecular mechanisms for this coupling and applications toin vivospectroscopy are discussed.

  11. Water Transport in Maize Roots 1

    PubMed Central

    Steudle, Ernst; Oren, Ram; Schulze, Ernst-Detlef

    1987-01-01

    A root pressure probe has been used to measure the root pressure (Pr) exerted by excised main roots of young maize plants (Zea Mays L.). Defined gradients of hydrostatic and osmotic pressure could be set up between root xylem and medium to induce radial water flows across the root cylinder in both directions. The hydraulic conductivity of the root (Lpr) was evaluated from root pressure relaxations. When permeating solutes were added to the medium, biphasic root pressure relaxations were observed with water and solute phases and root pressure minima (maxima) which allowed the estimation of permeability (PSr) and reflection coefficients (σsr) of roots. Reflection coefficients were: ethanol, 0.27; mannitol, 0.74; sucrose, 0.54; PEG 1000, 0.82; NaCl, 0.64; KNO3, 0.67, and permeability coefficients (in 10−8 meters per second): ethanol, 4.7; sucrose, 1.6; and NaCl, 5.7. Lpr was very different for osmotic and hydrostatic gradients. For hydrostatic gradients Lpr was 1·10−7 meters per second per megapascal, whereas in osmotic experiments the hydraulic conductivity was found to be an order of magnitude lower. For hydrostatic gradients, the exosmotic Lpr was about 15% larger than the endosmotic, whereas in osmotic experiments the polarity in the water movement was reversed. These results either suggest effects of unstirred layers at the osmotic barrier in the root, an asymmetrical barrier, and/or mechanical effects. Measurements of the hydraulic conductivity of individual root cortex cells revealed an Lp similar to Lpr (hydrostatic). It is concluded that, in the presence of external hydrostatic gradients, water moves primarily in the apoplast, whereas in the presence of osmotic gradients this component is much smaller in relation to the cell-to-cell component (symplasmic plus transcellular transport). PMID:16665588

  12. Determining the climatic drivers of speleothem proxy variability: coupling modern cave monitoring with a multicomponent reactive transport model

    NASA Astrophysics Data System (ADS)

    Covey, A. K.; Oster, J. L.; Druhan, J. L.; Lawrence, C. R.

    2015-12-01

    Speleothem isotopic and geochemical proxy records can illuminate changes in climate patterns, soils, vegetation, and the amount of seepage water flow into a cave. However, the number of potential chemical and transport mechanisms that influence drip water composition can complicate speleothem records. A thorough understanding of processes affecting isotopic and geochemical compositions of modern cave waters is essential for interpreting proxies in a climate context. We couple a reactive transport model, CrunchTope, with modern measurements from Blue Spring Cave, Tennessee to understand the factors controlling proxy variability. For 2 years we have monitored surface and soil temperature, precipitation and soil moisture, cave temperature and pCO2, drip rate, and drip water chemistry, δ18O, and δ13C of dissolved inorganic carbon (DIC). The range of variability in drip water δ18O indicates some drips are fed by fracture flow from the surface, while others are fed by more diffuse flow paths. For both drip types, δ13CDIC is inversely correlated with monthly rainfall. Cave air pCO2 suggests seasonal ventilation driven by surface air temperature change. Drip water Sr/Ca and Mg/Ca indicate prior carbonate precipitation (PCP) occurs in the epikarst, but do not appear to reflect cave ventilation. To improve interpretations of drip water geochemical variation, we parameterize CrunchTope with horizons representing soil, epikarst and karst. We use this model to simulate water chemistry changes due to coupled fluid transport and water-mineral interactions in the soils and bedrock. Initial model runs reproduce mean drip water [Sr] and [Mg]. Accurate simulation of drip water [Ca] requires inclusion of a low pCO2 layer that drives PCP. With the inclusion of isotope systematics, a baseline model calibrated with modern data will be available to simulate the effects of long-term climate change on cave waters, thus enhancing the quantitative interpretation of speleothem proxy

  13. Numerical Investigation of Laser Propulsion for Transport in Water Environment

    SciTech Connect

    Han Bing; Li Beibei; Zhang Hongchao; Chen Jun; Shen Zhonghua; Lu Jian; Ni Xiaowu

    2010-10-08

    Problems that cumber the development of the laser propulsion in atmosphere and vacuum are discussed. Based on the theory of interaction between high-intensity laser and materials, as air and water, it is proved that transport in water environment can be impulsed by laser. The process of laser propulsion in water is investigated theoretically and numerically. It shows that not only the laser induced plasma shock wave, but also the laser induced bubble oscillation shock waves and the pressure induced by the collapsing bubble can be used. Many experimental results show that the theory and the numerical results are valid. The numerical result of the contribution of every propulsion source is given in percentage. And the maximum momentum coupling coefficient Cm is given. Laser propulsion in water environment can be applied in many fields. For example, it can provide highly controllable forces of the order of micro-Newton ({mu}N) in microsystems, such as the MEMS (Micro-electromechanical Systems). It can be used as minimally invasive surgery tools of high temporal and spatial resolution. It can be used as the propulsion source in marine survey and exploitation.

  14. A two-dimensional coupled flow-mass transport model based on an improved unstructured finite volume algorithm.

    PubMed

    Zhou, Jianzhong; Song, Lixiang; Kursan, Suncana; Liu, Yi

    2015-05-01

    A two-dimensional coupled water quality model is developed for modeling the flow-mass transport in shallow water. To simulate shallow flows on complex topography with wetting and drying, an unstructured grid, well-balanced, finite volume algorithm is proposed for numerical resolution of a modified formulation of two-dimensional shallow water equations. The slope-limited linear reconstruction method is used to achieve second-order accuracy in space. The algorithm adopts a HLLC-based integrated solver to compute the flow and mass transport fluxes simultaneously, and uses Hancock's predictor-corrector scheme for efficient time stepping as well as second-order temporal accuracy. The continuity and momentum equations are updated in both wet and dry cells. A new hybrid method, which can preserve the well-balanced property of the algorithm for simulations involving flooding and recession, is proposed for bed slope terms approximation. The effectiveness and robustness of the proposed algorithm are validated by the reasonable good agreement between numerical and reference results of several benchmark test cases. Results show that the proposed coupled flow-mass transport model can simulate complex flows and mass transport in shallow water.

  15. A two-dimensional coupled flow-mass transport model based on an improved unstructured finite volume algorithm.

    PubMed

    Zhou, Jianzhong; Song, Lixiang; Kursan, Suncana; Liu, Yi

    2015-05-01

    A two-dimensional coupled water quality model is developed for modeling the flow-mass transport in shallow water. To simulate shallow flows on complex topography with wetting and drying, an unstructured grid, well-balanced, finite volume algorithm is proposed for numerical resolution of a modified formulation of two-dimensional shallow water equations. The slope-limited linear reconstruction method is used to achieve second-order accuracy in space. The algorithm adopts a HLLC-based integrated solver to compute the flow and mass transport fluxes simultaneously, and uses Hancock's predictor-corrector scheme for efficient time stepping as well as second-order temporal accuracy. The continuity and momentum equations are updated in both wet and dry cells. A new hybrid method, which can preserve the well-balanced property of the algorithm for simulations involving flooding and recession, is proposed for bed slope terms approximation. The effectiveness and robustness of the proposed algorithm are validated by the reasonable good agreement between numerical and reference results of several benchmark test cases. Results show that the proposed coupled flow-mass transport model can simulate complex flows and mass transport in shallow water. PMID:25686488

  16. Vapor Transport Modeling of Continental Water Isotope Gradients

    NASA Astrophysics Data System (ADS)

    Ritch, A. J.; Caves, J. K.; Ibarra, D. E.; Winnick, M. J.; Chamberlain, C. P.

    2015-12-01

    Stable isotopes have been widely used to reconstruct past climatic conditions and topographic histories of mountain belts. However, many studies do not account for the influences of evapotranspiration and vapor recycling on downstream meteoric water isotopic compositions. Here we present a case study of the modern Sierra Nevada and Basin and Range to illustrate the value of using process-based models across larger spatial scales to reconstruct the conditions driving local- to regional-scale water isotopic compositions. We use a one-dimensional reactive vapor transport model, driven by the National Centers for Environmental Prediction (NCEP) high-resolution North American Regional Reanalysis (NARR) dataset, to simulate the isotopic composition of modern meteoric waters (δ18O and δD) along storm tracks across the Sierra Nevada and Basin and Range. Storm track pathways are generated using NOAA's Air Resources Laboratory's Hybrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT) model. In addition, we couple the vapor transport model with a soil moisture model to simulate depth profiles of the oxygen isotopic composition of authigenic carbonate along our storm tracks. We show that, given reasonable estimates of the modern partitioning between evaporation and transpiration, our model output is in agreement with modern isotopic data both from compilations of published meteoric water samples and from newly collected soil carbonate samples along a transect across the northern Sierra Nevada and Basin and Range (~38-42° N). These results demonstrate that our modeling approach can be used to analyze the relative contributions of climate and topography to observed isotopic gradients. Future studies can apply this modeling framework to isotopes preserved in the geologic record to provide a quantitative means of understanding the paleoclimatic influences on spatial isotopic distributions.

  17. Kumada–Grignard-type biaryl couplings on water

    PubMed Central

    Bhattacharjya, Anish; Klumphu, Piyatida; Lipshutz, Bruce H.

    2015-01-01

    Well-established, traditional Kumada cross-couplings involve preformed Grignard reagents in dry ethereal solvent that typically react, e.g., with aryl halides via Pd catalysis to afford products of net substitution. Therefore, in the work described, which appears to be counterintuitive, exposure of these same aromatic halides to catalytic amounts of Pd(II) and excess magnesium metal in pure water leads to symmetrical/unsymmetrical biaryls, indicative of a net Kumada-like biaryl coupling. Evidence is presented suggesting that Grignard reagents, formed in situ in water, may be involved. PMID:26084774

  18. Effect of spin rotation coupling on spin transport

    SciTech Connect

    Chowdhury, Debashree Basu, B.

    2013-12-15

    We have studied the spin rotation coupling (SRC) as an ingredient to explain different spin-related issues. This special kind of coupling can play the role of a Dresselhaus like coupling in certain conditions. Consequently, one can control the spin splitting, induced by the Dresselhaus like term, which is unusual in a semiconductor heterostructure. Within this framework, we also study the renormalization of the spin-dependent electric field and spin current due to the k{sup →}⋅p{sup →} perturbation, by taking into account the interband mixing in the rotating system. In this paper we predict the enhancement of the spin-dependent electric field resulting from the renormalized spin rotation coupling. The renormalization factor of the spin electric field is different from that of the SRC or Zeeman coupling. The effect of renormalized SRC on spin current and Berry curvature is also studied. Interestingly, in the presence of this SRC-induced SOC it is possible to describe spin splitting as well as spin galvanic effect in semiconductors. -- Highlights: •Studied effect of spin rotation coupling on the spin electric field, spin current and Berry curvature. •In the k{sup →}⋅p{sup →} framework we study the renormalization of spin electric field and spin current. •For an inertial system we have discussed the spin splitting. •Expression for the Berry phase in the inertial system is discussed. •The inertial spin galvanic effect is studied.

  19. Modeling substrate-bacteria-grazer interactions coupled to substrate transport in groundwater

    NASA Astrophysics Data System (ADS)

    Bajracharya, Bijendra M.; Lu, Chuanhe; Cirpka, Olaf A.

    2014-05-01

    Models of microbial dynamics coupled to solute transport in aquifers typically require the introduction of a bacterial capacity term to prevent excessive microbial growth close to substrate-injection boundaries. The factors controlling this carrying capacity, however, are not fully understood. In this study, we propose that grazers or bacteriophages may control the density of bacterial biomass in continuously fed porous media. We conceptualize the flow-through porous medium as a series of retentostats, in which the dissolved substrate is advected with water flow whereas the biomasses of bacteria and grazers are considered essentially immobile. We first model a single retentostat with Monod kinetics of bacterial growth and a second-order grazing law, which shows that the system oscillates but approaches a stable steady state with nonzero concentrations of substrate, bacteria, and grazers. The steady state concentration of the bacteria biomass is independent of the substrate concentration in the inflow. When coupling several retentostats in a series to mimic a groundwater column, the steady state bacteria concentrations thus remain at a constant level over a significant travel distance. The one-dimensional reactive transport model also accounts for substrate dispersion and a random walk of grazers influenced by the bacteria concentration. These dispersive-diffusive terms affect the oscillations until steady state is reached, but hardly the steady state value itself. We conclude that grazing, or infection by bacteriophages, is a possible explanation of the maximum biomass concentration frequently needed in bioreactive transport models. Its value depends on parameters related to the grazers or bacteriophages and is independent of bacterial growth parameters or substrate concentration, provided that there is enough substrate to sustain bacteria and grazers.

  20. Coupling of Volatile Transport and Internal Heatflow on Triton

    NASA Technical Reports Server (NTRS)

    Brown, R. H.; Kirk, R. L.

    1993-01-01

    Recently Brown et al. (Science 250, 1991) showed that Trition's internal heat source could amount to 5-20% of the absorbed insolation on Trition, thus significantly affecting volatile transport and stmospheric pressure.

  1. Water/Ice Heat Sink With Quick-Connect Couplings

    NASA Technical Reports Server (NTRS)

    Lomax, Curtis; Webbon, Bruce

    1996-01-01

    Report presents additional detailed information on apparatus described in "Direct-Interface, Fusible Heat Sink" (ARC-11920). Describes entire apparatus, with special emphasis on features of quick-disconnect couplings governing flow of water under various operating conditions and plumbing configuration.

  2. Numerical Modeling of Coupled Groundwater and Surface Water Interactions in an Urban Setting

    SciTech Connect

    Rihani, J F; Maxwell, R M

    2007-09-26

    balance and hydrology of DCW, a parallel, distributed watershed model that treats flow in groundwater and surface water in a dynamically coupled manner will be used to build a flow model of the watershed. This coupled model forms the basis for modeling and understanding the transport of contaminants through the Dominguez Channel Watershed, which can be used in designing and implementing TMDLs to manage the water quality in this basin. In this report, the coupled surface water-groundwater flow model of DCW will be presented. This flow model was calibrated against a storm that occurred in February 21st, 2004. The model and approach are explained further in the following sections.

  3. Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction.

    PubMed

    Ma, Ming; Grey, François; Shen, Luming; Urbakh, Michael; Wu, Shuai; Liu, Jefferson Zhe; Liu, Yilun; Zheng, Quanshui

    2015-08-01

    The emergence of the field of nanofluidics in the last decade has led to the development of important applications including water desalination, ultrafiltration and osmotic energy conversion. Most applications make use of carbon nanotubes, boron nitride nanotubes, graphene and graphene oxide. In particular, understanding water transport in carbon nanotubes is key for designing ultrafiltration devices and energy-efficient water filters. However, although theoretical studies based on molecular dynamics simulations have revealed many mechanistic features of water transport at the molecular level, further advances in this direction are limited by the fact that the lowest flow velocities accessible by simulations are orders of magnitude higher than those measured experimentally. Here, we extend molecular dynamics studies of water transport through carbon nanotubes to flow velocities comparable with experimental ones using massive crowd-sourced computing power. We observe previously undetected oscillations in the friction force between water and carbon nanotubes and show that these oscillations result from the coupling between confined water molecules and the longitudinal phonon modes of the nanotube. This coupling can enhance the diffusion of confined water by more than 300%. Our results may serve as a theoretical framework for the design of new devices for more efficient water filtration and osmotic energy conversion devices.

  4. Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction.

    PubMed

    Ma, Ming; Grey, François; Shen, Luming; Urbakh, Michael; Wu, Shuai; Liu, Jefferson Zhe; Liu, Yilun; Zheng, Quanshui

    2015-08-01

    The emergence of the field of nanofluidics in the last decade has led to the development of important applications including water desalination, ultrafiltration and osmotic energy conversion. Most applications make use of carbon nanotubes, boron nitride nanotubes, graphene and graphene oxide. In particular, understanding water transport in carbon nanotubes is key for designing ultrafiltration devices and energy-efficient water filters. However, although theoretical studies based on molecular dynamics simulations have revealed many mechanistic features of water transport at the molecular level, further advances in this direction are limited by the fact that the lowest flow velocities accessible by simulations are orders of magnitude higher than those measured experimentally. Here, we extend molecular dynamics studies of water transport through carbon nanotubes to flow velocities comparable with experimental ones using massive crowd-sourced computing power. We observe previously undetected oscillations in the friction force between water and carbon nanotubes and show that these oscillations result from the coupling between confined water molecules and the longitudinal phonon modes of the nanotube. This coupling can enhance the diffusion of confined water by more than 300%. Our results may serve as a theoretical framework for the design of new devices for more efficient water filtration and osmotic energy conversion devices. PMID:26149236

  5. Water transport inside carbon nanotubes mediated by phonon-induced oscillating friction

    NASA Astrophysics Data System (ADS)

    Ma, Ming; Grey, François; Shen, Luming; Urbakh, Michael; Wu, Shuai; Liu, Jefferson Zhe; Liu, Yilun; Zheng, Quanshui

    2015-08-01

    The emergence of the field of nanofluidics in the last decade has led to the development of important applications including water desalination, ultrafiltration and osmotic energy conversion. Most applications make use of carbon nanotubes, boron nitride nanotubes, graphene and graphene oxide. In particular, understanding water transport in carbon nanotubes is key for designing ultrafiltration devices and energy-efficient water filters. However, although theoretical studies based on molecular dynamics simulations have revealed many mechanistic features of water transport at the molecular level, further advances in this direction are limited by the fact that the lowest flow velocities accessible by simulations are orders of magnitude higher than those measured experimentally. Here, we extend molecular dynamics studies of water transport through carbon nanotubes to flow velocities comparable with experimental ones using massive crowd-sourced computing power. We observe previously undetected oscillations in the friction force between water and carbon nanotubes and show that these oscillations result from the coupling between confined water molecules and the longitudinal phonon modes of the nanotube. This coupling can enhance the diffusion of confined water by more than 300%. Our results may serve as a theoretical framework for the design of new devices for more efficient water filtration and osmotic energy conversion devices.

  6. Influence of root-water-uptake parameterization on simulated heat transport in a structured forest soil

    NASA Astrophysics Data System (ADS)

    Votrubova, Jana; Vogel, Tomas; Dohnal, Michal; Dusek, Jaromir

    2015-04-01

    Coupled simulations of soil water flow and associated transport of substances have become a useful and increasingly popular tool of subsurface hydrology. Quality of such simulations is directly affected by correctness of its hydraulic part. When near-surface processes under vegetation cover are of interest, appropriate representation of the root water uptake becomes essential. Simulation study of coupled water and heat transport in soil profile under natural conditions was conducted. One-dimensional dual-continuum model (S1D code) with semi-separate flow domains representing the soil matrix and the network of preferential pathways was used. A simple root water uptake model based on water-potential-gradient (WPG) formulation was applied. As demonstrated before [1], the WPG formulation - capable of simulating both the compensatory root water uptake (in situations when reduced uptake from dry layers is compensated by increased uptake from wetter layers), and the root-mediated hydraulic redistribution of soil water - enables simulation of more natural soil moisture distribution throughout the root zone. The potential effect on heat transport in a soil profile is the subject of the present study. [1] Vogel T., M. Dohnal, J. Dusek, J. Votrubova, and M. Tesar. 2013. Macroscopic modeling of plant water uptake in a forest stand involving root-mediated soil-water redistribution. Vadose Zone Journal, 12, 10.2136/vzj2012.0154. The research was supported by the Czech Science Foundation Project No. 14-15201J.

  7. Measurement of coupled soil heat and water processes

    NASA Astrophysics Data System (ADS)

    Heitman, Joshua L.

    2007-12-01

    Coupled soil heat and water processes are critical for terrestrial life at all scales. Yet detailed understanding of these processes is limited. Inability to measure fine-scale, transient, one-dimensional (1-D) heat and water redistribution encumbers laboratory and field experiments and restricts testing of theory. The impetus for this work is to strengthen understanding of soil heat and water processes through improved measurement. Objectives were to (1) Develop closed soil cells with 1-D, non-isothermal conditions; (2) Measure soil temperature, water content, and thermal conductivity distributions under transient, 1-D conditions; (3) Test diffusion-based coupled heat and water transfer theory; and 4) Measure in situ soil water evaporation under dynamic field conditions. Soil-insulated, closed soil cells were developed to achieve 1-D conditions. These cells provided a 1:0.02 ratio between intended axial and unintended radial temperature gradients. The cells were instrumented with thermo-TDR sensors to measure transient temperature, water content, and thermal conductivity for two soils (sand and silt loam), two initial moistures, and ten boundary temperature gradients. Thermo-TDR water content measurements provided root mean square error (RMSE) <0.02 m3 m-3 versus gravimetric measurements. Co-located inflection points in temperature, water content, and thermal conductivity distributions indicated heat and water redistribution consistent with coupled transfer. These data were used to calibrate and test transfer theory. Adjustment of calculated vapor and liquid fluxes via the vapor enhancement factor and saturated hydraulic conductivity, respectively, reduced RMSE by an average of 36% for water content and temperature. Predictions from calibrated theory agreed with measurement when boundary and initial conditions changed gradually, but showed more disparity for drastic changes in boundary temperature conditions. In the field, a measurement-based soil heat balance was

  8. Energy coupling to K+ transport in a marine bacterium.

    PubMed

    Sedgwick, E G; MacLeod, R A

    1980-10-01

    Cells of the marine bacterium Alteromonas haloplanktis 214 ATCC 19855 (previously referred to as marine pseudomonad B-16) were depleted of K+ by washing with 0.1 M MgSO4. Washing with 0.05 M MgSO4 lowered the Vmax for K+ transport compared with washing with 0.1 M with 0.05 but did not change the Km, while washing with lower concentrations of MgSO4 caused loss of ultraviolet-absorbing material from the cells. K+ uptake was a strictly aerobic process and was accompanied by proton release. When an anaerobic suspension of cells was added to incubation mixtures containing increasing amounts of O2, intracellular ATP concentrations increased as the O2 concentration increased and reached near maximum values before K+ transport began. The O2 concentration initiating K+ transport caused transport to proceed at its maximum rate. For these experiments A. haloplanktis was depleted of ATP by incubating under anaerobic conditions. Incubating with either N,N'-dicyclohexyl carbodiimide (DCCD) or arsenate failed to deplete intact cells of ATP or prevent K+ transport. The inhibitory activity of DCCD for ATPase in membrane preparations was higher at 5 mM than at other MgSO4 concentrations and increased with time. Cyanide and the uncoupling agents tetrachloro-salicylanide (TCS) and carbonylcyanide p-trifluoromethoxyphenylhydrazone (FCCP) prevented K+ uptake while TSC and FCCP though not cyanide caused K+ to be released from K+-containing cells. It is concluded that the driving force for K+ transport in these cells is likely to be the membrane potential and that K+ transport may be gated.

  9. Coupled Neutron Transport and Thermal Fluids Calculations for the VHTR

    NASA Astrophysics Data System (ADS)

    Connolly, Kevin John; Huning, Alexander J.; Rahnema, Farzad; Garimella, Srinivas

    2014-06-01

    A new multiphysics method is presented for coupled neutronics and thermal fluids calculations in the VHTR. This new method combines the capabilities of two existing solvers: the COMET neutronics solver, and a thermal fluids module designed specifically for the gas-cooled reactor lattice design featured in this next-generation reactor. This paper provides the necessary background on the neutronics and thermal fluids aspects of the new solution strategy and explains the mode of coupling. A test problem is presented in order to prove the efficacy of the new coupled method. Results are given for a whole-core VHTR, including detailed temperature information at the fuel pin level, explicit power calculations of individual pins, and a thermal map of the bulk graphite and coolant temperatures throughout the core. Solutions are determined quickly when compared to other methods which offer the same level of detail and accuracy, and thus justify further research and development of this method in the near future.

  10. Transport of Water in Semicrystalline Block Copolymer Membranes

    NASA Astrophysics Data System (ADS)

    Hallinan, Daniel; Oparaji, Onyekachi

    Poly(styrene)-block-poly(ethylene oxide) (PS- b-PEO) is a semicrystalline block copolymer (BCP) with interesting properties. It is mechanically tough, amphiphilic, and has a polar phase. The mechanical toughness is due to the crystallinity of PEO and the high glass transition temperature of PS, as well as the morphological structure of the BCP. The polymer has high CO2, water, and salt solubility that derive from the polar PEO component. Potential applications include CO2 separation, water purification, and lithium air batteries. In all of the aforementioned applications, water transport is an important parameter. The presence of water can also affect thermal and mechanical properties. Water transport and thermal and mechanical properties of a lamellar PS- b-PEO copolymer have been measured as a function of water activity. Water transport can be affected by the heterogeneous nature of a semicrystalline BCP. Therefore, Fourier transform infrared - attenuated total reflectance (FTIR-ATR) spectroscopy has been employed, because water transport and polymer swelling can be measured simultaneously. The effect of BCP structure on transport has been investigated by comparing water transport in PS- b-PEO to a PEO homopolymer. The crystalline content of the PEO and the presence of glassy PS lamellae will be used to explain the transport results.

  11. Crystal Structure of a Phosphorylation-coupled Saccharide Transporter

    SciTech Connect

    Y Cao; X Jin; E Levin; H Huang; Y Zong; W Hendrickson; J Javitch; K Rajashankar; M Zhou; et al.

    2011-12-31

    Saccharides have a central role in the nutrition of all living organisms. Whereas several saccharide uptake systems are shared between the different phylogenetic kingdoms, the phosphoenolpyruvate-dependent phosphotransferase system exists almost exclusively in bacteria. This multi-component system includes an integral membrane protein EIIC that transports saccharides and assists in their phosphorylation. Here we present the crystal structure of an EIIC from Bacillus cereus that transports diacetylchitobiose. The EIIC is a homodimer, with an expansive interface formed between the amino-terminal halves of the two protomers. The carboxy-terminal half of each protomer has a large binding pocket that contains a diacetylchitobiose, which is occluded from both sides of the membrane with its site of phosphorylation near the conserved His250 and Glu334 residues. The structure shows the architecture of this important class of transporters, identifies the determinants of substrate binding and phosphorylation, and provides a framework for understanding the mechanism of sugar translocation.

  12. Kinetic modelling of coupled transport across biological membranes.

    PubMed

    Korla, Kalyani; Mitra, Chanchal K

    2014-04-01

    In this report, we have modelled a secondary active co-transporter (symport and antiport), based on the classical kinetics model. Michaelis-Menten model of enzyme kinetics for a single substrate, single intermediate enzyme catalyzed reaction was proposed more than a hundred years ago. However, no single model for the kinetics of co-transport of molecules across a membrane is available in the literature We have made several simplifying assumptions and have followed the basic Michaelis-Menten approach. The results have been simulated using GNU Octave. The results will be useful in general kinetic simulations and modelling.

  13. Temperature influence on water transport in hardened cement pastes

    SciTech Connect

    Drouet, Emeline; Poyet, Stéphane; Torrenti, Jean-Michel

    2015-10-15

    Describing water transport in concrete is an important issue for the durability assessment of radioactive waste management reinforced concrete structures. Due to the waste thermal output such structures would be submitted to moderate temperatures (up to 80 °C). We have then studied the influence of temperature on water transport within hardened cement pastes of four different formulations. Using a simplified approach (describing only the permeation of liquid water) we characterized the properties needed to describe water transport (up to 80 °C) using dedicated experiments. For each hardened cement paste the results are presented and discussed.

  14. Water Transport through Cohesion-Tension in Porous Structures

    NASA Astrophysics Data System (ADS)

    Kosaraju, Srinivas

    2015-11-01

    The predominant theory to explain water transport through plant xylem is the cohesion-tension theory. According to the theory, negative pressure is created due to water evaporation through millions of microscopic capillary pores from tree leaves. The negative pressures are large enough to lift water hundreds of feet against gravity. In an attempt to replicate the process, multiple structures with varying porosity are tested to create negative pressures through water evaporation. The negative pressure created is used to support a water column. The current research is aimed to create artificial leaves using porous structures and be able to transport water in high rise buildings using renewable energy sources such as solar power.

  15. Characterization of Selenium Pollution in the Western United States by Coupling Soil Moisture with Geochemical Transport

    NASA Astrophysics Data System (ADS)

    Zhao, M.; Liang, X.; Guo, J.

    2004-12-01

    Due to the arid conditions of the Western United States, selenium released from sandstone and shale hillslopes is transported by overland runoff and is shown to cause fish and aquatic bird death and reproductive failure. Precipitation in contact with exposed seleniferous soils, carry dissolved and particulate forms of selenium in runoff and groundwater to the valley floor to be redistributed throughout the hillslope and alluvial fan. Impervious clay soils and the arid climate impede the flushing of selenium below the groundwater table so that selenium is continually cycled in the alluvial fan. A physically based model that couples hydrologic land surface interactions and geochemical transport based on soil moisture was developed to characterize the loading, transport, and distribution of selenium. The soil moisture distribution and overland flow patterns determined by the hydrologic model for the watershed are factors that control soil chemical movement and transformation. The main geochemical and physical transport mechanisms of selenite and selenate, dissolution from soil, speciation, adsorption, advection, and mass transfer from pore water to overland form, are characterized as functions of surface flow and the soil moisture of the fifteen centimeter deep soil layer for each model grid. The movement of overland flow within each grid is routed to the outlet of the watershed. Flow patterns and measured selenium concentrations at two sites; the Panoche/ Silver Creek watershed in Central California, and the Leach Creek watershed in Colorado, are compared to model results. Selenium pollution characterization at a watershed scale will add to the understanding of the cycling of selenium within and across watersheds and aid in the mitigation of selenium pollution.

  16. FY05 LDRD Final Report Coupled Turbulenc/Transport Model for Edge-Plasmas

    SciTech Connect

    Rognlien, T; Cohen, R; LoDestro, L; Palasek, R; Umansky, M; Xu, X

    2006-02-09

    An edge-plasma simulation for tokamak fusion devices is developed that couples 3D turbulence and 2D transport, including detailed sources and sinks, to determine self-consistent steady-state plasma profiles. Relaxed iterative coupling is shown to be effective when edge turbulence is partially suppressed, for example, by shear E x B shear flow as occurs during the favorable H-mode region. Unsuppressed turbulence is found to lead to large, intermittent edge transport events where the coupling procedure can lead to substantial inaccuracies in describing the true time-averaged plasma behavior.

  17. Quantum mechanical study of the coupling of plasmon excitations to atomic-scale electron transport

    SciTech Connect

    Song Peng; Nordlander, Peter; Gao Shiwu

    2011-02-21

    The coupling of optical excitation and electron transport through a sodium atom in a plasmonic dimer junction is investigated using time-dependent density functional theory. The optical absorption and dynamic conductance is determined as a function of gap size. Surface plasmons are found to couple to atomic-scale transport through several different channels including dipolar, multipolar, and charge transfer plasmon modes. These findings provide insight into subnanoscale couplings of plasmons and atoms, a subject of general interest in plasmonics and molecular electronics.

  18. Hybrid Upwind Discretization for the Implicit Simulation of Three-Phase Coupled Flow and Transport with Gravity

    NASA Astrophysics Data System (ADS)

    Hamon, F. P.; Mallison, B.; Tchelepi, H.

    2015-12-01

    The systems of algebraic equations arising from implicit (backward-Euler) finite-volume discretization of the conservation laws governing multiphase flow in porous media are quite challenging for nonlinear solvers. In the presence of counter-current flow due to buoyancy, the coupling between flow (pressure) and transport (saturations) is often the cause of nonlinear problems when single-point Phase-Potential Upwinding (PPU) is used. To overcome such convergence problems in practice, the time step is reduced and Newton's method is restarted from the solution at the previous converged time step. Here, we generalize the work of Lee, Efendiev and Tchelepi [Advances in Water Resources, 2015] to propose an Implicit Hybrid Upwinding (IHU) scheme for coupled flow and transport. In the pure transport problem, we show that the numerical flux obtained with IHU is differentiable, monotone and consistent for two and three-phase flow. For coupled flow and transport, we prove saturation physical bounds as well as the existence of a solution to our scheme. Challenging two- and three-phase heterogeneous multi-dimensional numerical tests confirm that the new scheme is non-oscillatory and convergent, and illustrate the superior convergence rate of our IHU-based Newton solver for large time steps.

  19. Coupling ANIMO and MT3DMS for 3D regional-scale modeling of nutrient transport in soil and groundwater

    NASA Astrophysics Data System (ADS)

    Janssen, G.; Del Val Alonso, L.; Groenendijk, P.; Griffioen, J.

    2012-12-01

    We developed an on-line coupling between the 1D/quasi-2D nutrient transport model ANIMO and the 3D groundwater transport model code MT3DMS. ANIMO is a detailed, process-oriented model code for the simulation of nitrate leaching to groundwater, N- and P-loads on surface waters and emissions of greenhouse gasses. It is the leading nutrient fate and transport code in the Netherlands where it is used primarily for the evaluation of fertilization related legislation. In addition, the code is applied frequently in international research projects. MT3DMS is probably the most commonly used groundwater solute transport package worldwide. The on-line model coupling ANIMO-MT3DMS combines the state-of-the-art descriptions of the biogeochemical cycles in ANIMO with the advantages of using a 3D approach for the transport through the saturated domain. These advantages include accounting for regional lateral transport, considering groundwater-surface water interactions more explicitly, and the possibility of using MODFLOW to obtain the flow fields. An additional merit of the on-line coupling concept is that it preserves feedbacks between the saturated and unsaturated zone. We tested ANIMO-MT3DMS by simulating nutrient transport for the period 1970-2007 in a Dutch agricultural polder catchment covering an area of 118 km2. The transient groundwater flow field had a temporal resolution of one day and was calculated with MODFLOW-MetaSWAP. The horizontal resolution of the model grid was 100x100m and consisted of 25 layers of varying thickness. To keep computation times manageable, we prepared MT3DMS for parallel computing, which in itself is a relevant development for a large community of groundwater transport modelers. For the parameterization of the soil, we applied a standard classification approach, representing the area by 60 units with unique combinations of soil type, land use and geohydrological setting. For the geochemical parameterization of the deeper subsurface, however, we

  20. Couplings of watersheds and coastal waters: Sources and consequences of nutrient enrichment in Waquoit Bay, Massachusetts

    SciTech Connect

    Valiela, I.; Foreman, K.; LaMontagne, M.; Hersh, D.; Costa, J. ); Peckol, P.; DeMeo-Anderson, B. ); D'Avanzo, C.; Babione, M. ); Sham, Chiho; Brawley, J.; Lajtha, K. )

    1992-12-01

    Human activities on coastal watersheds provide the major sources of nutrients entering shallow coastal ecosystems. Nutrient loadings from watersheds alter structure and function of receiving aquatic ecosystems. To investigate this coupling of land to marine systems, a series of subwatersheds of Waquoit Bay differing in degree of urbanization and with widely different nutrient loading rates was studied. The subwatersheds differ in septic tanks numbers and forest acreage. Ground water is the major mechanism that transports nutrients to coastal waters. Some attenuation of nutrient concentrations within the aquifer or at the sediment-water interface, but significant increases in the nutrient content of groundwater arriving at the shore's edge are in urbanized areas. The groundwater flows through the sediment-water boundary, and sufficient groundwater-borne nutrients (nitrogen in particular) traverse the sediment-water boundary to cause significant changes in the aquatic ecosystem. These loading-dependent alterations include increased nutrients in water, greater primary production by phytoplankton, and increased macroalgal biomass and growth. The increased macroalgal biomass dominates the bay ecosystem through second- or third-order effects such as alterations of nutrient status of water columns and increasing frequency of anoxic events. The increases in seaweeds have decreased the areas covered by eelgrass habitats. The change in habitat type, plus the increased frequency of anoxic events, change the composition of the benthic fauna. The importance of bottom-up control in shallow coastal food webs is evident. The coupling of land to sea by groundwater-borne nutrient transport is mediated by a complex series of steps, making it unlikely to find a one-to-one relation between land use and conditions in the aquatic ecosystem. Appropriate models may provide a way to deal with the complexities of the coupling. 22 refs., 14 figs., 5 tabs.

  1. Allosteric Mechanisms of Molecular Machines at the Membrane: Transport by Sodium-Coupled Symporters.

    PubMed

    LeVine, Michael V; Cuendet, Michel A; Khelashvili, George; Weinstein, Harel

    2016-06-01

    Solute transport across cell membranes is ubiquitous in biology as an essential physiological process. Secondary active transporters couple the unfavorable process of solute transport against its concentration gradient to the energetically favorable transport of one or several ions. The study of such transporters over several decades indicates that their function involves complex allosteric mechanisms that are progressively being revealed in atomistic detail. We focus on two well-characterized sodium-coupled symporters: the bacterial amino acid transporter LeuT, which is the prototype for the "gated pore" mechanism in the mammalian synaptic monoamine transporters, and the archaeal GltPh, which is the prototype for the "elevator" mechanism in the mammalian excitatory amino acid transporters. We present the evidence for the role of allostery in the context of a quantitative formalism that can reconcile biochemical and biophysical data and thereby connects directly to recent insights into the molecular structure and dynamics of these proteins. We demonstrate that, while the structures and mechanisms of these transporters are very different, the available data suggest a common role of specific models of allostery in their functions. We argue that such allosteric mechanisms appear essential not only for sodium-coupled symport in general but also for the function of other types of molecular machines in the membrane.

  2. Substrate-bound outward-open state of the betaine transporter BetP provides insights into Na+ coupling

    NASA Astrophysics Data System (ADS)

    Perez, Camilo; Faust, Belinda; Mehdipour, Ahmad Reza; Francesconi, Kevin A.; Forrest, Lucy R.; Ziegler, Christine

    2014-07-01

    The Na+-coupled betaine symporter BetP shares a highly conserved fold with other sequence unrelated secondary transporters, for example, with neurotransmitter symporters. Recently, we obtained atomic structures of BetP in distinct conformational states, which elucidated parts of its alternating-access mechanism. Here, we report a structure of BetP in a new outward-open state in complex with an anomalous scattering substrate, adding a fundamental piece to an unprecedented set of structural snapshots for a secondary transporter. In combination with molecular dynamics simulations these structural data highlight important features of the sequential formation of the substrate and sodium-binding sites, in which coordinating water molecules play a crucial role. We observe a strictly interdependent binding of betaine and sodium ions during the coupling process. All three sites undergo progressive reshaping and dehydration during the alternating-access cycle, with the most optimal coordination of all substrates found in the closed state.

  3. Water confined in MCM-41: a mode coupling theory analysis

    NASA Astrophysics Data System (ADS)

    Gallo, P.; Rovere, M.; Chen, S.-H.

    2012-02-01

    In this paper we analyze molecular dynamics simulation results on supercooled water in a MCM-41 pore in order to test the mode coupling theory. A layer analysis must be performed for water in the pore in order to exclude the contribution of water bound to the strongly hydrophilic surface. Upon supercooling a range of temperatures is reached where the liquid follows the mode coupling theory. From the power law behavior of the relaxation times extracted from the Kohlrausch-William-Watts fit to the self-intermediate scattering function, we obtain the crossover temperature TC and the γ exponent of the theory. The time-temperature superposition principle is also satisfied. A fit to the von Schweidler law yields a coefficient b from which all the other parameters of the theory have been calculated. In particular, we obtained the same value of γ as extracted from the power law fit to the relaxation times, in agreement with the requirements of the theory. For very low temperatures, the mode coupling theory no longer holds as hopping processes intervene and water turns its behavior to that of a strong liquid.

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

    SciTech Connect

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

    2003-04-01

    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 investigate the coupling between flow and transport developed as a consequence of difference in density, dissolution/precipitation, and medium heterogeneity. The model includes equilibrium reactions for aqueous species, kinetic reactions between the solid phases and aqueous constituents, and full coupling of porosity and permeability changes resulting from precipitation and dissolution reactions in porous media. Generally, the evolutions in the concentrations of the aqueous phase are intimately related to the reaction-front dynamics. Plugging of the medium contributed to significant transients in patterns of flow and mass transport.

  5. Coupled Effects of Vadose Zone Hydrodynamics and Anionic Surfactant Aerosol-22 on the Transport of Cryptosporidium parvum in Soil

    NASA Astrophysics Data System (ADS)

    Darnault, C. J.; Jacobson, A. R.; Powelson, D.; Baveye, P.; Peng, Z.; Yu, C.

    2013-12-01

    Cryptosporidium parvum is a microbial pathogen that may be found in soil, surface and groundwater resources. We studied their transport behavior under conditions where both C. parvum oocysts and chemicals that may affect their mobility are present in soils. Surfactants occur widely in soils due to agricultural practices such as wastewater irrigation and application of agrichemicals. Surfactants decrease the surface tension of the soil solution, which may reduce the ability of C. parvum oocysts to be retained at gas-water interfaces. Understanding the fate and transport of C. parvum oocysts following land application of manure and use of surfactants in rural and agricultural watersheds is critical to assess the threat to water resources. We investigated the coupled effects of vadose zone hydrodynamics and an anionic surfactant Aerosol-22 on the transport of C. parvum oocysts in natural structured and non-structured agricultural or range soils from Illinois and Utah. Column transport experiments consisted of unsaturated flow subject to macropore and fingered flows resulting from simulated rainfall with and without surfactant. To assess the behavior of C. parvum oocysts in soils, the breakthrough and distribution of C. parvum oocysts in soil profiles were obtained using qPCR. We observed that surfactant enhanced the transport of C. parvum oocysts when preferential flow paths are present. However, when the interconnection between macropores is not established in the soils, surfactant limited the transport of C. parvum oocysts through the soil matrix by forming oocyst-surfactant-Ca flocs.

  6. Coupled ion Binding and Structural Transitions Along the Transport Cycle of Glutamate Transporters

    SciTech Connect

    Verdon, Gregory; Oh, SeCheol; Serio, Ryan N.; Boudker, Olga

    2014-05-19

    Membrane transporters that clear the neurotransmitter glutamate from synapses are driven by symport of sodium ions and counter-transport of a potassium ion. Previous crystal structures of a homologous archaeal sodium and aspartate symporter showed that a dedicated transport domain carries the substrate and ions across the membrane. We report new crystal structures of this homologue in ligand-free and ions-only bound outward- and inward-facing conformations. We then show that after ligand release, the apo transport domain adopts a compact and occluded conformation that can traverse the membrane, completing the transport cycle. Sodium binding primes the transport domain to accept its substrate and triggers extracellular gate opening, which prevents inward domain translocation until substrate binding takes place. Moreover, we describe a new cation-binding site ideally suited to bind a counter-transported ion. We suggest that potassium binding at this site stabilizes the translocation-competent conformation of the unloaded transport domain in mammalian homologues.

  7. MULTIDIMENSIONAL COUPLED PHOTON-ELECTRON TRANSPORT SIMULATIONS USING NEUTRAL PARTICLE SN CODES

    SciTech Connect

    Ilas, Dan; Williams, Mark L; Peplow, Douglas E.; Kirk, Bernadette Lugue

    2008-01-01

    During the past two years a study was underway at ORNL to assess the suitability of the popular SN neutral particle codes ANISN, DORT and TORT for coupled photon-electron calculations specific to external beam therapy of medical physics applications. The CEPXS-BFP code was used to generate the cross sections. The computational tests were performed on phantoms typical of those used in medical physics for external beam therapy, with materials simulated by water at different densities and the comparisons were made against Monte Carlo simulations that served as benchmarks. Although the results for one-dimensional calculations were encouraging, it appeared that the higher dimensional transport codes had fundamental difficulties in handling the electron transport. The results of two-dimensional simulations using the code DORT with an S16 fully symmetric quadrature set agree fairly with the reference Monte Carlo results but not well enough for clinical applications. While the photon fluxes are in better agreement (generally, within less than 5% from the reference), the discrepancy increases, sometimes very significantly, for the electron fluxes. The paper, however, focuses on the results obtained with the three-dimensional code TORT which had convergence difficulties for the electron groups. Numerical instabilities occurred in these groups. These instabilities were more pronounced with the degree of anisotropy of the problem.

  8. A new paradigm for local-global coupling in whole-core neutron transport.

    SciTech Connect

    Lewis, E.; Smith, M.; Palmiotti, G,; Nuclear Engineering Division; Northwestern Univ.; INL

    2009-01-01

    A new paradigm that increases the efficiency of whole-core neutron transport calculations without lattice homogenization is introduced. Quasi-reflected interface conditions are formulated to partially decouple periodic lattice effects from global flux gradients. The starting point is the finite subelement form of the variational nodal code VARIANT that eliminates fuel-coolant homogenization through the use of heterogeneous nodes. The interface spherical harmonics expansions that couple pin-cell-sized nodes are divided into low-order and high-order terms, and reflected interface conditions are applied to the high-order terms. Combined with an integral transport method within the node, the new approach dramatically reduces both the formation time and the dimensions of the nodal response matrices and leads to sharply reduced memory requirements and computational time. The method is applied to the two-dimensional C5G7 problem, an Organisation for Economic Co-operation and Development/Nuclear Energy Agency pressurized water reactor benchmark containing mixed oxide (MOX) and UO{sub 2} fuel assemblies, as well as to a three-dimensional MOX fuel assembly. Results indicate the new approach results in very little loss of accuracy relative to the corresponding full spherical harmonics expansions while reducing computational times by well over an order of magnitude.

  9. TICKET-UWM: a coupled kinetic, equilibrium, and transport screening model for metals in lakes.

    PubMed

    Farley, Kevin J; Carbonaro, Richard F; Fanelli, Christopher J; Costanzo, Robert; Rader, Kevin J; Di Toro, Dominic M

    2011-06-01

    The tableau input coupled kinetic equilibrium transport-unit world model (TICKET-UWM) has been developed as a screening model for assessing potential environmental risks associated with the release of metals into lakes. The model is based on a fully implicit, one-step solution algorithm that allows for simultaneous consideration of dissolved and particulate phase transport; metal complexation to organic matter and inorganic ligands; precipitation of metal hydroxides, carbonates, and sulfides; competitive interactions of metals and major cations with biotic ligands; a simplified description of biogeochemical cycling of organic carbon and sulfur; and dissolution kinetics for metal powders, massives, and other solid forms. Application of TICKET-UWM to a generalized lake in the Sudbury area of the Canadian Shield is presented to demonstrate the overall cycling of metals in lakes and the nonlinear effects of chemical speciation on metal responses. In addition, the model is used to calculate critical loads for metals, with acute toxicity of Daphnia magna as the final endpoint. Model results show that the critical loads for Cu, Ni, Pb, and Zn varied from 2.5 to 39.0 g metal/m(2) -year and were found to be one or more orders of magnitude higher than comparable loads for pesticides (lindane, 4,4'-DDT) and several polyaromatic hydrocarbon (PAH) compounds. In sensitivity calculations, critical metal-loading rates were found to vary significantly as a function of the hydraulic detention time, water hardness, and metal dissolution kinetic rates. PMID:21381089

  10. TICKET-UWM: a coupled kinetic, equilibrium, and transport screening model for metals in lakes.

    PubMed

    Farley, Kevin J; Carbonaro, Richard F; Fanelli, Christopher J; Costanzo, Robert; Rader, Kevin J; Di Toro, Dominic M

    2011-06-01

    The tableau input coupled kinetic equilibrium transport-unit world model (TICKET-UWM) has been developed as a screening model for assessing potential environmental risks associated with the release of metals into lakes. The model is based on a fully implicit, one-step solution algorithm that allows for simultaneous consideration of dissolved and particulate phase transport; metal complexation to organic matter and inorganic ligands; precipitation of metal hydroxides, carbonates, and sulfides; competitive interactions of metals and major cations with biotic ligands; a simplified description of biogeochemical cycling of organic carbon and sulfur; and dissolution kinetics for metal powders, massives, and other solid forms. Application of TICKET-UWM to a generalized lake in the Sudbury area of the Canadian Shield is presented to demonstrate the overall cycling of metals in lakes and the nonlinear effects of chemical speciation on metal responses. In addition, the model is used to calculate critical loads for metals, with acute toxicity of Daphnia magna as the final endpoint. Model results show that the critical loads for Cu, Ni, Pb, and Zn varied from 2.5 to 39.0 g metal/m(2) -year and were found to be one or more orders of magnitude higher than comparable loads for pesticides (lindane, 4,4'-DDT) and several polyaromatic hydrocarbon (PAH) compounds. In sensitivity calculations, critical metal-loading rates were found to vary significantly as a function of the hydraulic detention time, water hardness, and metal dissolution kinetic rates.

  11. Target analysis studies of red cell water and urea transport.

    PubMed

    Dix, J A; Ausiello, D A; Jung, C Y; Verkman, A S

    1985-12-01

    Radiation inactivation was used to determine the nature and molecular weight of water and urea transporters in the human red cell. Red cells were frozen to -50 degrees C in a cryoprotectant solution, irradiated with 1.5 MeV electrons, thawed, washed and assayed for osmotic water and urea permeability by stopped-flow light scattering. The freezing and thawing process did not affect the rates of water or urea transport or the inhibitory potency of p-chloromercuribenzenesulfonate (pCMBS) on water transport and of phloretin on urea transport. Red cell urea transport inactivated with radiation (0-4 Mrad) with a single target size of 469 +/- 36 kDa. 40 microM phloretin inhibited urea flux by approx. 50% at each radiation dose, indicating that urea transporters surviving radiation were inhibitable. Water transport did not inactivate with radiation; however, the inhibitory potency of 2.5 mM pCMBS decreased from 86 +/- 1% to 4 +/- 9% over a 0-2 Mrad dose range. These studies suggest that red cell water transport either required one or more low-molecular-weight proteins, or is lipid-mediated, and that the pCMBS-binding site which regulates water flow inactivates with radiation. These results also suggest that red cell urea transport is mediated by a specific, high-molecular-weight protein. These results do not support the hypothesis that a band 3 dimer (190 kDa) mediates red cell osmotic water and urea transport. PMID:2998469

  12. Tunable transport in magnetically coupled MoGe/permalloy hybrids.

    SciTech Connect

    Belkin, A.; Novosad, V.; Iavarone, M.; Fedor, J.; Pearson, J.; Petrean-Troncalli, A.; Karapetrov, G.; Materials Science Division; Illinois Inst. of Tech.; Austin Coll.

    2008-08-18

    We demonstrate controlled magnetotransport anisotropy of magnetically coupled superconductor-ferromagnet MoGe/Permalloy hybrids. The rotatable anisotropy Permalloy ferromagnet with stripe domain structure induces in-plane anisotropy in superconducting order parameter. We show that near the superconductor-normal state phase boundary the superconductivity in MoGe is localized in narrow mesoscopic channels just above the magnetic domain walls. Changing the in-plane direction of magnetic stripe domains it is possible to reconfigure the direction of the superconducting channels and controllably rotate the direction of the in-plane anisotropy axis in the superconductor.

  13. Diagnosing coupled watershed processes using a fully-coupled groundwater, land-surface, surface water and mesoscale atmospheric model

    NASA Astrophysics Data System (ADS)

    Maxwell, R. M.; Kollet, S. J.; Chow, F. K.

    2007-12-01

    A variably-saturated groundwater flow model with an integrated overland flow component, a land-surface model and a mesoscale atmospheric model is used to examine the interplay between coupled water and energy processes. These processes are influenced by land-surface topography and subsurface heterogeneity. This parallel, integrated model simulates spatial variations in land-surface forcing driven by three-dimensional (3D) atmospheric and subsurface components. Spatial statistics are used to demonstrate spatial and temporal correlations between surface and lower atmospheric variables and water table depth. These correlations are particularly strong during times when the land surface temperatures trigger shifts in wind behavior, such as during early morning surface heating. Additionally, spectral transforms of subsurface arrival times are computed using a transient Lagrangian transport simulation. Macrodispersion is used to mimic the effects of subsurface heterogeneity for a range of Peclet numbers. The slopes of these transforms indicate fractal scaling of this system over a range of timescales. All of these techniques point to importance of realistically representing coupled processes and the need to understand and diagnose these processes in nature. This work was conducted under the auspices of the U. S. Department of Energy by the University of California, Lawrence Livermore National Laboratory (LLNL) under contract W-7405-Eng-48. This project was funded by the Laboratory Directed Research and Development Program at LLNL

  14. Novel macrocyclic carriers for proton-coupled liquid membrane transport

    SciTech Connect

    Lamb, J.D.; Bradshaw, J.S.; Izatt, R.M.

    1992-07-01

    A number of new macrocyclic ligands was prepared for transport studies. The cryptands were prpepared (18-40% yield) by a new metal carbonate-catalyzed one-step method from 1 mole oligoethyleneoxy diamine and 2 moles diahlide derivative of oligoethylene glycol. Bis-crown ethers were also isolated in 17-30% yields. Cage compounds were also prepared; they interact with various metal ions and protons. Back extraction and dual module hollow fiber membrane separation experiments were used to study the cation selectivity of new ligands, including crown thioethers. An isothermal flow calorimeter is being constructed for studies of macrocycle-cation reactions. 3 figs, 2 tabs.

  15. Transport behavior of water molecules through two-dimensional nanopores.

    PubMed

    Zhu, Chongqin; Li, Hui; Meng, Sheng

    2014-11-14

    Water transport through a two-dimensional nanoporous membrane has attracted increasing attention in recent years thanks to great demands in water purification and desalination applications. However, few studies have been reported on the microscopic mechanisms of water transport through structured nanopores, especially at the atomistic scale. Here we investigate the microstructure of water flow through two-dimensional model graphene membrane containing a variety of nanopores of different size by using molecular dynamics simulations. Our results clearly indicate that the continuum flow transits to discrete molecular flow patterns with decreasing pore sizes. While for pores with a diameter ≥15 Å water flux exhibits a linear dependence on the pore area, a nonlinear relationship between water flux and pore area has been identified for smaller pores. We attribute this deviation from linear behavior to the presence of discrete water flow, which is strongly influenced by the water-membrane interaction and hydrogen bonding between water molecules.

  16. Transport behavior of water molecules through two-dimensional nanopores

    SciTech Connect

    Zhu, Chongqin; Li, Hui; Meng, Sheng

    2014-11-14

    Water transport through a two-dimensional nanoporous membrane has attracted increasing attention in recent years thanks to great demands in water purification and desalination applications. However, few studies have been reported on the microscopic mechanisms of water transport through structured nanopores, especially at the atomistic scale. Here we investigate the microstructure of water flow through two-dimensional model graphene membrane containing a variety of nanopores of different size by using molecular dynamics simulations. Our results clearly indicate that the continuum flow transits to discrete molecular flow patterns with decreasing pore sizes. While for pores with a diameter ≥15 Å water flux exhibits a linear dependence on the pore area, a nonlinear relationship between water flux and pore area has been identified for smaller pores. We attribute this deviation from linear behavior to the presence of discrete water flow, which is strongly influenced by the water-membrane interaction and hydrogen bonding between water molecules.

  17. Low-pressure water-cooled inductively coupled plasma torch

    DOEpatents

    Seliskar, C.J.; Warner, D.K.

    1984-02-16

    An inductively coupled plasma torch is provided which comprises an inner tube, including a sample injection port to which the sample to be tested is supplied and comprising an enlarged central portion in which the plasma flame is confined; an outer tube surrounding the inner tube and containing water therein for cooling the inner tube, the outer tube including a water inlet port to which water is supplied and a water outlet port spaced from the water inlet port and from which water is removed after flowing through the outer tube; and an rf induction coil for inducing the plasma in the gas passing into the tube through the sample injection port. The sample injection port comprises a capillary tube including a reduced diameter orifice, projecting into the lower end of the inner tube. The water inlet is located at the lower end of the outer tube and the rf heating coil is disposed around the outer tube above and adjacent to the water inlet.

  18. Low-pressure water-cooled inductively coupled plasma torch

    DOEpatents

    Seliskar, Carl J.; Warner, David K.

    1988-12-27

    An inductively coupled plasma torch is provided which comprises an inner tube, including a sample injection port to which the sample to be tested is supplied and comprising an enlarged central portion in which the plasma flame is confined; an outer tube surrounding the inner tube and containing water therein for cooling the inner tube, the outer tube including a water inlet port to which water is supplied and a water outlet port spaced from the water inlet port and from which water is removed after flowing through the outer tube; and an r.f. induction coil for inducing the plasma in the gas passing into the tube through the sample injection port. The sample injection port comprises a capillary tube including a reduced diameter orifice, projecting into the lower end of the inner tube. The water inlet is located at the lower end of the outer tube and the r.f. heating coil is disposed around the outer tube above and adjacent to the water inlet.

  19. Quantification of osmotic water transport in vivo using fluorescent albumin.

    PubMed

    Morelle, Johann; Sow, Amadou; Vertommen, Didier; Jamar, François; Rippe, Bengt; Devuyst, Olivier

    2014-10-15

    Osmotic water transport across the peritoneal membrane is applied during peritoneal dialysis to remove the excess water accumulated in patients with end-stage renal disease. The discovery of aquaporin water channels and the generation of transgenic animals have stressed the need for novel and accurate methods to unravel molecular mechanisms of water permeability in vivo. Here, we describe the use of fluorescently labeled albumin as a reliable indicator of osmotic water transport across the peritoneal membrane in a well-established mouse model of peritoneal dialysis. After detailed evaluation of intraperitoneal tracer mass kinetics, the technique was validated against direct volumetry, considered as the gold standard. The pH-insensitive dye Alexa Fluor 555-albumin was applied to quantify osmotic water transport across the mouse peritoneal membrane resulting from modulating dialysate osmolality and genetic silencing of the water channel aquaporin-1 (AQP1). Quantification of osmotic water transport using Alexa Fluor 555-albumin closely correlated with direct volumetry and with estimations based on radioiodinated ((125)I) serum albumin (RISA). The low intraperitoneal pressure probably accounts for the negligible disappearance of the tracer from the peritoneal cavity in this model. Taken together, these data demonstrate the appropriateness of pH-insensitive Alexa Fluor 555-albumin as a practical and reliable intraperitoneal volume tracer to quantify osmotic water transport in vivo.

  20. Dynamics of magnetosphere-ionosphere coupling including turbulent transport

    NASA Technical Reports Server (NTRS)

    Lysak, R. L.; Dum, C. T.

    1982-01-01

    A two dimensional two-fluid MHD model including anomalous resistivity was used to investigate the dynamics of magnetosphere-ionosphere coupling. When a field-aligned current is generated on auroral field lines, the disturbance propagates towards the ionosphere in the form of a kinetic Alfven wave. When the current exceeds a critical value, microscopic turbulence is produced, which modifies the propagation of the Alfven wave. This process is modeled by a nonlinear collision frequency, which increases with the excess of the drift velocity over the critical value. Turbulence leads to absorption and reflection of the Alfven wave, partially decoupling the generator from the ionosphere. The approach to a steady-state is strongly dependent on the presence or absence of the turbulence. The current is self-limiting, since a current in excess of critical causes a diffusion of the magnetic field perturbation and a reduction of current.

  1. Electric field geometries dominate quantum transport coupling in silicon nanoring

    SciTech Connect

    Lee, Tsung-Han E-mail: sfhu.hu@gmail.com; Hu, Shu-Fen E-mail: sfhu.hu@gmail.com

    2014-03-28

    Investigations on the relation between the geometries of silicon nanodevices and the quantum phenomenon they exhibit, such as the Aharonov–Bohm (AB) effect and the Coulomb blockade, were conducted. An arsenic doped silicon nanoring coupled with a nanowire by electron beam lithography was fabricated. At 1.47 K, Coulomb blockade oscillations were observed under modulation from the top gate voltage, and a periodic AB oscillation of ΔB = 0.178 T was estimated for a ring radius of 86 nm under a high sweeping magnetic field. Modulating the flat top gate and the pointed side gate was performed to cluster and separate the many electron quantum dots, which demonstrated that quantum confinement and interference effects coexisted in the doped silicon nanoring.

  2. Coupling of solute transport and cell expansion in pea stems

    NASA Technical Reports Server (NTRS)

    Schmalstig, J. G.; Cosgrove, D. J.

    1990-01-01

    As cells expand and are displaced through the elongation zone of the epicotyl of etiolated pea (Pisum sativum L. var Alaska) seedlings, there is little net dilution of the cell sap, implying a coordination between cell expansion and solute uptake from the phloem. Using [14C] sucrose as a phloem tracer (applied to the hypogeous cotyledons), the pattern of label accumulation along the stem closely matched the growth rate pattern: high accumulation in the growing zone, little accumulation in nongrowing regions. Several results suggest that a major portion of phloem contents enters elongating cells through the symplast. We propose that the coordination between phloem transport and cell expansion is accomplished via regulatory pathways affecting both plasmodesmata conductivity and cell expansion.

  3. Electron transfer activation of a second water channel for proton transport in [FeFe]-hydrogenase

    SciTech Connect

    Sode, Olaseni; Voth, Gregory A.

    2014-12-14

    Hydrogenase enzymes are important because they can reversibly catalyze the production of molecular hydrogen. Proton transport mechanisms have been previously studied in residue pathways that lead to the active site of the enzyme via residues Cys299 and Ser319. The importance of this pathway and these residues has been previously exhibited through site-specific mutations, which were shown to interrupt the enzyme activity. It has been shown recently that a separate water channel (WC2) is coupled with electron transport to the active site of the [FeFe]-hydrogenase. The water-mediated proton transport mechanisms of the enzyme in different electronic states have been studied using the multistate empirical valence bond reactive molecular dynamics method, in order to understand any role WC2 may have in facilitating the residue pathway in bringing an additional proton to the enzyme active site. In a single electronic state A{sup 2−}, a water wire was formed through which protons can be transported with a low free energy barrier. The remaining electronic states were shown, however, to be highly unfavorable to proton transport in WC2. A double amino acid substitution is predicted to obstruct proton transport in electronic state A{sup 2-} by closing a cavity that could otherwise fill with water near the proximal Fe of the active site.

  4. Dynamics of magnetosphere-ionosphere coupling including turbulent transport

    NASA Technical Reports Server (NTRS)

    Lysak, R. L.; Dum, C. T.

    1983-01-01

    The dynamics of magnetosphere-ionosphere coupling has been investigated by means of a two-dimensional two-fluid MHD model including anomalous resistivity. When field-aligned current is generated on auroral field lines, the disturbance propagates toward the ionosphere in the form of a kinetic Alfven wave. When the current exceeds a critical value, microscopic turbulence is produced, which modifies the propagation of the Alfven wave. This process is modeled by a nonlinear collision frequency, which increases with the excess of the drift velocity over the critical value. The system evolves toward an electrostatic structure, with the perpendicular electric field having a shorter scale than the field-aligned current. The approach to a steady state is strongly dependent on the presence or absence of the turbulence and on the boundary conditions imposed in the generator. As current is increased or scale size is decreased, the turbulent region reflects and absorbs most of the Alfven wave energy, decoupling the generator from the ionosphere.

  5. CO2-ECBM related coupled physical and mechanical transport processes

    NASA Astrophysics Data System (ADS)

    Gensterblum, Y.; Sartorius, M.; Busch, A.; Krooss, B. M.; Littke, R.

    2012-12-01

    The interrelation of cleat transport processes and mechanical properties was investigated by permeability tests at different stress levels (60% to 130% of in-situ stress) with sorbing (CH4, CO2) and inert gases (N2, Ar, He) on a subbituminous A coal from the Surat Basin, Queensland Australia (figure). From the flow tests under controlled triaxial stress conditions the Klinkenberg-corrected "true" permeability coefficients and the Klinkenberg slip factors were derived. The "true"-, absolute or Klinkenberg-corrected permeability depends on gas type. Following the approach of Seidle et al. (1992) the cleat volume compressibility (cf) was calculated from observed changes in apparent permeability upon variation of external stress (at equal mean gas pressures). The observed effects also show a clear dependence on gas type. Due to pore or cleat compressibility the cleat aperture decreases with increasing effective stress. Vice versa, with increasing mean pore pressure at lower confining pressure an increase in permeability is observed, which is attributed to a widening of cleat aperture. Non-sorbing gases like helium and argon show higher apparent permeabilities than sorbing gases like methane and CO2. Permeability coefficients measured with successively increasing mean gas pressures were consistently lower than those determined at decreasing mean gas pressures. The kinetics of matrix transport processes were studied by sorption tests on different particle sizes at various moisture contents and temperatures (cf. Busch et al., 2006). Methane uptake rates were determined from the pressure decline curves recorded for each particle-size fraction, and "diffusion coefficients" were calculated using several unipore and bidisperse diffusion models. While the CH4 sorption capacity of moisture-equilibrated coals was significantly lower (by 50%) than that of dry coals, no hysteresis was observed between sorption and desorption on dry and moisture-equilibrated samples and the

  6. A process-based evapotranspiration model incorporating coupled soil water-atmospheric controls

    NASA Astrophysics Data System (ADS)

    Haghighi, Erfan; Kirchner, James

    2016-04-01

    Despite many efforts to develop evapotranspiration models (in the framework of the Penman-Monteith equation) with improved parametrizations of various resistance terms to water vapor transfer into the atmosphere, evidence suggests that estimates of evapotranspiration and its partitioning are prone to bias. Much of this bias could arise from the exclusion of surface hydro-thermal properties and of physical interactions close to the surface where heat and water vapor fluxes originate. Recent progress has been made in mechanistic modeling of surface-turbulence interactions, accounting for localized heat and mass exchange rates from bare soil surfaces covered by protruding obstacles. We seek to extend these results partially vegetated surfaces, to improve predictive capabilities and accuracy of remote sensing techniques quantifying evapotranspiration fluxes. The governing equations of liquid water, water vapor, and energy transport dynamics in the soil-plant-atmosphere system are coupled to resolve diffusive vapor fluxes from isolated pores (plant stomata and soil pores) across a near-surface viscous sublayer, explicitly accounting for pore-scale transport mechanisms and environmental forcing. Preliminary results suggest that this approach offers unique opportunities for directly linking transport properties in plants and adjacent bare soil with resulting plant transpiration and localized bare soil evaporation rates. It thus provides an essential building block for interpreting and upscaling results to field and landscape scales for a range of vegetation cover and atmospheric conditions.

  7. Unstirred Water Layers and the Kinetics of Organic Cation Transport

    PubMed Central

    Shibayama, Takahiro; Morales, Mark; Zhang, Xiaohong; Martinez, Lucy; Berteloot, Alfred; Secomb, Timothy W.; Wright, Stephen H.

    2015-01-01

    Purpose Unstirred water layers (UWLs) present an unavoidable complication in the measurement of transport kinetics in cultured cells and the high rates of transport achieved by overexpressing heterologous transporters exacerbate the UWL effect. This study examined the correlation between measured Jmax and Kt values and the effect of manipulating UWL thickness or transport Jmax on the accuracy of experimentally determined kinetics of the multidrug transporters, OCT2 and MATE1. Methods Transport of TEA and MPP was measured in CHO cells that stably expressed human OCT2 or MATE1. UWL thickness was manipulated by vigorous reciprocal shaking. Several methods were used to manipulate maximal transport rates. Results Vigorous stirring stimulated uptake of OCT2-mediated transport by decreasing apparent Kt (Ktapp) values. Systematic reduction in transport rates was correlated with reduction in Ktapp values. The slope of these relationships indicated a 1500 µm UWL in multiwell plates. Reducing the influence of UWLs (by decreasing either their thickness or the Jmax of substrate transport) reduced Ktapp by 2-fold to >10-fold. Conclusions Failure to take into account the presence of UWLs in experiments using cultured cells to measure transport kinetics can result in significant underestimates of the affinity of multidrug transporters for substrates. PMID:25791216

  8. Impact of inflow transport approximation on light water reactor analysis

    NASA Astrophysics Data System (ADS)

    Choi, Sooyoung; Smith, Kord; Lee, Hyun Chul; Lee, Deokjung

    2015-10-01

    The impact of the inflow transport approximation on light water reactor analysis is investigated, and it is verified that the inflow transport approximation significantly improves the accuracy of the transport and transport/diffusion solutions. A methodology for an inflow transport approximation is implemented in order to generate an accurate transport cross section. The inflow transport approximation is compared to the conventional methods, which are the consistent-PN and the outflow transport approximations. The three transport approximations are implemented in the lattice physics code STREAM, and verification is performed for various verification problems in order to investigate their effects and accuracy. From the verification, it is noted that the consistent-PN and the outflow transport approximations cause significant error in calculating the eigenvalue and the power distribution. The inflow transport approximation shows very accurate and precise results for the verification problems. The inflow transport approximation shows significant improvements not only for the high leakage problem but also for practical large core problem analyses.

  9. Water transportation across narrow channel of nanometer dimension

    NASA Astrophysics Data System (ADS)

    Wan, Rongzheng; Fang, Haiping

    2010-06-01

    Since the discovery of the carbon nanotube and aquaporin, the study of the transportation of water across nanochannels has become one of the hot subjects. When the radius of a nanochannel is only about one nanometer or a little larger, water confined in those nanoscale channels usually exhibits dynamics different from those in bulk system, such as the wet-dry transition due to the confinement, concerted hydrogen-bond orientations and flipping, concerted motion of water molecules, and strong interactions with external charges. Those dynamics correlate with the unique behavior of the water transportation across the channels, such as the extra-high permeability, excellent on-off gating behavior with response to the external mechanical and electrical signals and noises, enhancement by structure outside the channel, directional transportation driven by charges close to a channel or electric field. In this article, we review some of the recent progress on the study of the water molecules inside those narrow nanochannels.

  10. Coupled DEM-CFD Investigation of Granular Transport in a Fluid Channel

    NASA Astrophysics Data System (ADS)

    Zhao, T.; Dai, F.; Xu, N. W.

    2015-09-01

    This paper presents three dimensional numerical investigations of granular transport in fluids, analysed by the Discrete Element Method (DEM) coupled with Computational Fluid Mechanics (CFD). By employing this model, the relevance of flow velocity and granular depositional morphology has been clarified. The larger the flow velocity is, the further distance the grains can be transported to. In this process, the segregation of solid grains has been clearly identified. This research reveals that coarse grains normally accumulate near the grain source region, while the fine grains can be transported to the flow front. Regardless of the different flow velocities used in these simulations, the intensity of grains segregation remains almost unchanged. The results obtained from the DEM-CFD coupled simulations can reasonably explain the grain transport process occurred in natural environments, such as river scouring, evolution of river/ocean floor, deserts and submarine landslides.

  11. A model for radionuclide transport in the Cooling Water System

    SciTech Connect

    Kahook, S.D.

    1992-08-01

    A radionuclide transport model developed to assess radiological levels in the K-reactor Cooling Water System (CWS) in the event of an inadvertent process water (PW) leakage to the cooling water (CW) in the heat exchangers (HX) is described. During and following a process water leak, the radionuclide transport model determines the time-dependent release rates of radionuclide from the cooling water system to the environment via evaporation to the atmosphere and blow-down to the Savannah River. The developed model allows for delay times associated with the transport of the cooling water radioactivity through cooling water system components. Additionally, this model simulates the time-dependent behavior of radionuclides levels in various CWS components. The developed model is incorporated into the K-reactor Cooling Tower Activity (KCTA) code. KCTA allows the accident (heat exchanger leak rate) and the cooling tower blow-down and evaporation rates to be described as time-dependent functions. Thus, the postulated leak and the consequence of the assumed leak can be modelled realistically. This model is the first of three models to be ultimately assembled to form a comprehensive Liquid Pathway Activity System (LPAS). LPAS will offer integrated formation, transport, deposition, and release estimates for radionuclides formed in a SRS facility. Process water and river water modules are forthcoming as input and downstream components, respectively, for KCTA.

  12. Recommendations for a production discrete-ordinates coupled electron-photon transport capability

    SciTech Connect

    Morel, J.E.; Nelson, W.E.

    1984-05-01

    The purpose of this study was to determine if a production capability for discrete-ordinates coupled electron-photon transport calculations should be developed and, if so, to recommend how it should be done. It is concluded that such a capability should be developed. The purpose of this report is to detail reasons for making these conclusions, and further to make specific recommendations regarding the manner in which this dvelopment should be carried out. The discrete ordinates method is a deterministic method originally developed to solve the neutron transport equation. For this purpose, it has proven to be an accurate and efficient technique. In particular, it has proven to be much more efficient than Monte Carlo methods in one spatial dimension. All current production methods for coupled electron-photon transport calculations are based upon the condensed history method developed by Berger. This method is generally quite expensive for problems of interest to the weapons radiation effects community, even when the problems are limited to one spatial dimension. Thus, routine engineering design calculations involving coupled electron-photon transport must often be performed with rather crude and inaccurate methods due to cost constraints. The existence of this global deficiency is the main motivation for developing a discrete-ordinates coupled electron-photon transport capability. It has the potential of being as accurate as Monte Carlo yet efficient enough to be used in routine engineering design calculations.

  13. Methane oxidation coupled to oxygenic photosynthesis in anoxic waters

    PubMed Central

    Milucka, Jana; Kirf, Mathias; Lu, Lu; Krupke, Andreas; Lam, Phyllis; Littmann, Sten; Kuypers, Marcel MM; Schubert, Carsten J

    2015-01-01

    Freshwater lakes represent large methane sources that, in contrast to the Ocean, significantly contribute to non-anthropogenic methane emissions to the atmosphere. Particularly mixed lakes are major methane emitters, while permanently and seasonally stratified lakes with anoxic bottom waters are often characterized by strongly reduced methane emissions. The causes for this reduced methane flux from anoxic lake waters are not fully understood. Here we identified the microorganisms and processes responsible for the near complete consumption of methane in the anoxic waters of a permanently stratified lake, Lago di Cadagno. Interestingly, known anaerobic methanotrophs could not be detected in these waters. Instead, we found abundant gamma-proteobacterial aerobic methane-oxidizing bacteria active in the anoxic waters. In vitro incubations revealed that, among all the tested potential electron acceptors, only the addition of oxygen enhanced the rates of methane oxidation. An equally pronounced stimulation was also observed when the anoxic water samples were incubated in the light. Our combined results from molecular, biogeochemical and single-cell analyses indicate that methane removal at the anoxic chemocline of Lago di Cadagno is due to true aerobic oxidation of methane fuelled by in situ oxygen production by photosynthetic algae. A similar mechanism could be active in seasonally stratified lakes and marine basins such as the Black Sea, where light penetrates to the anoxic chemocline. Given the widespread occurrence of seasonally stratified anoxic lakes, aerobic methane oxidation coupled to oxygenic photosynthesis might have an important but so far neglected role in methane emissions from lakes. PMID:25679533

  14. Methane oxidation coupled to oxygenic photosynthesis in anoxic waters.

    PubMed

    Milucka, Jana; Kirf, Mathias; Lu, Lu; Krupke, Andreas; Lam, Phyllis; Littmann, Sten; Kuypers, Marcel M M; Schubert, Carsten J

    2015-09-01

    Freshwater lakes represent large methane sources that, in contrast to the Ocean, significantly contribute to non-anthropogenic methane emissions to the atmosphere. Particularly mixed lakes are major methane emitters, while permanently and seasonally stratified lakes with anoxic bottom waters are often characterized by strongly reduced methane emissions. The causes for this reduced methane flux from anoxic lake waters are not fully understood. Here we identified the microorganisms and processes responsible for the near complete consumption of methane in the anoxic waters of a permanently stratified lake, Lago di Cadagno. Interestingly, known anaerobic methanotrophs could not be detected in these waters. Instead, we found abundant gamma-proteobacterial aerobic methane-oxidizing bacteria active in the anoxic waters. In vitro incubations revealed that, among all the tested potential electron acceptors, only the addition of oxygen enhanced the rates of methane oxidation. An equally pronounced stimulation was also observed when the anoxic water samples were incubated in the light. Our combined results from molecular, biogeochemical and single-cell analyses indicate that methane removal at the anoxic chemocline of Lago di Cadagno is due to true aerobic oxidation of methane fuelled by in situ oxygen production by photosynthetic algae. A similar mechanism could be active in seasonally stratified lakes and marine basins such as the Black Sea, where light penetrates to the anoxic chemocline. Given the widespread occurrence of seasonally stratified anoxic lakes, aerobic methane oxidation coupled to oxygenic photosynthesis might have an important but so far neglected role in methane emissions from lakes.

  15. CO2-ECBM related coupled physical and mechanical transport processes

    NASA Astrophysics Data System (ADS)

    Gensterblum, Yves; Satorius, Michael; Busch, Andreas; Krooß, Bernhard

    2013-04-01

    The interrelation of cleat transport processes and mechanical properties was investigated by permeability tests at different stress levels (60% to 130% of in-situ stress) with sorbing (CH4, CO2) and inert gases (N2, Ar, He) on a sub bituminous A coal from the Surat Basin, Queensland Australia. From the flow tests under controlled triaxial stress conditions the Klinkenberg-corrected "true" permeability coefficients and the Klinkenberg slip factors were derived. The "true"-, absolute or Klinkenberg corrected permeability shows a gas type dependence. Following the approach of Seidle et al. (1992) the cleat volume compressibility (cf) was calculated from observed changes in apparent permeability upon variation of external stress (at equal mean gas pressures). The observed effects also show a clear dependence on gas type. Due to pore or cleat compressibility the cleat aperture decreases with increasing effective stress. Vice versa we observe with increasing mean pressure at lower confining pressure an increase in permeability which we attribute to a cleat aperture widening. The cleat volume compressibility (cf) also shows a dependence on the mean pore pressure. Non-sorbing gases like helium and argon show higher apparent permeabilities than sorbing gases like methane. Permeability coefficients measured with successively increasing mean gas pressures were consistently lower than those determined at decreasing mean gas pressures. This permeability hysteresis is in accordance with results reported by Harpalani and McPherson (1985). The kinetics of matrix transport processes were studied by sorption tests on different particle sizes at various moisture contents and temperatures (cf. Busch et al., 2006). Methane uptake rates were determined from the pressure decline curves recorded for each particle-size fraction, and "diffusion coefficients" were calculated using several unipore and bidisperse diffusion models. While the CH4 sorption capacity of moisture-equilibrated coals

  16. CO2-ECBM related coupled physical and mechanical transport processes

    NASA Astrophysics Data System (ADS)

    Gensterblum, Y.; Sartorius, M.; Busch, A.; Cumming, D.; Krooss, B. M.

    2012-04-01

    The interrelation of cleat transport processes and mechanical properties was investigated by permeability tests at different stress levels (60% to 130% of in-situ stress) with sorbing (CH4, CO2) and inert gases (N2, Ar, He) on a sub bituminous A coal from the Surat Basin, Queensland Australia. From the flow tests under controlled triaxial stress conditions the Klinkenberg-corrected "true" permeability coefficients and the Klinkenberg slip factors were derived. The "true"-, absolute or Klinkenberg corrected permeability shows a gas type dependence. Following the approach of Seidle et al. (1992) the cleat volume compressibility (cf) was calculated from observed changes in apparent permeability upon variation of external stress (at equal mean gas pressures). The observed effects also show a clear dependence on gas type. Due to pore or cleat compressibility the cleat aperture decreases with increasing effective stress. Vice versa we observe with increasing mean pressure at lower confining pressure an increase in permeability which we attribute to a cleat aperture widening. The cleat volume compressibility (cf) also shows a dependence on the mean pore pressure. Non-sorbing gases like helium and argon show higher apparent permeabilities than sorbing gases like methane. Permeability coefficients measured with successively increasing mean gas pressures were consistently lower than those determined at decreasing mean gas pressures. This permeability hysteresis is in accordance with results reported by Harpalani and McPherson (1985). The kinetics of matrix transport processes were studied by sorption tests on different particle sizes at various moisture contents and temperatures (cf. Busch et al., 2006). Methane uptake rates were determined from the pressure decline curves recorded for each particle-size fraction, and "diffusion coefficients" were calculated using several unipore and bidisperse diffusion models. While the CH4 sorption capacity of moisture-equilibrated coals

  17. Scaling behaviour for the water transport in nanoconfined geometries

    PubMed Central

    Chiavazzo, Eliodoro; Fasano, Matteo; Asinari, Pietro; Decuzzi, Paolo

    2014-01-01

    The transport of water in nanoconfined geometries is different from bulk phase and has tremendous implications in nanotechnology and biotechnology. Here molecular dynamics is used to compute the self-diffusion coefficient D of water within nanopores, around nanoparticles, carbon nanotubes and proteins. For almost 60 different cases, D is found to scale linearly with the sole parameter θ as D(θ)=DB[1+(DC/DB−1)θ], with DB and DC the bulk and totally confined diffusion of water, respectively. The parameter θ is primarily influenced by geometry and represents the ratio between the confined and total water volumes. The D(θ) relationship is interpreted within the thermodynamics of supercooled water. As an example, such relationship is shown to accurately predict the relaxometric response of contrast agents for magnetic resonance imaging. The D(θ) relationship can help in interpreting the transport of water molecules under nanoconfined conditions and tailoring nanostructures with precise modulation of water mobility. PMID:24699509

  18. Increased transport of antarctic bottom water in the vema channel during the last ice age.

    PubMed

    Ledbetter, M T; Johnson, D A

    1976-11-19

    Particle size analyses of surface sediments in the Vema Channel reveal a spatial variation related to the present hydrography. Similar analyses of sediment deposited during the last ice age (18,000 years before the present) indicate a maximum shallowing of the upper limit of Antarctic Bottom Water (AABW) of about 100 meters, coupled with an increase in velocity, which resulted in an increase in AABW transport.

  19. Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F.

    PubMed

    Prieß, Marten; Schäfer, Lars V

    2016-06-01

    Substrate translocation by ATP-binding cassette (ABC) transporters involves coupling of ATP binding and hydrolysis in the nucleotide-binding domains (NBDs) to conformational changes in the transmembrane domains. We used molecular dynamics simulations to investigate the atomic-level mechanism of conformational coupling in the ABC transporter BtuCD-F, which imports vitamin B12 across the inner membrane of Escherichia coli. Our simulations show how an engineered disulfide bond across the NBD dimer interface reduces conformational fluctuations and hence configurational entropy. As a result, the disulfide bond is under substantial mechanical stress. Releasing this entropic spring, as is the case in the wild-type transporter, combined with analyzing the pairwise forces between individual residues, unravels the coupling mechanism. The identified pathways along which force is propagated from the NBDs via the coupling helix to the transmembrane domains are composed of highly conserved residues, underlining their functional relevance. This study not only reveals the details of conformational coupling in BtuCD-F, it also provides a promising approach to other long-range conformational couplings, e.g., in ABC exporters or other ATP-driven molecular machines.

  20. Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F.

    PubMed

    Prieß, Marten; Schäfer, Lars V

    2016-06-01

    Substrate translocation by ATP-binding cassette (ABC) transporters involves coupling of ATP binding and hydrolysis in the nucleotide-binding domains (NBDs) to conformational changes in the transmembrane domains. We used molecular dynamics simulations to investigate the atomic-level mechanism of conformational coupling in the ABC transporter BtuCD-F, which imports vitamin B12 across the inner membrane of Escherichia coli. Our simulations show how an engineered disulfide bond across the NBD dimer interface reduces conformational fluctuations and hence configurational entropy. As a result, the disulfide bond is under substantial mechanical stress. Releasing this entropic spring, as is the case in the wild-type transporter, combined with analyzing the pairwise forces between individual residues, unravels the coupling mechanism. The identified pathways along which force is propagated from the NBDs via the coupling helix to the transmembrane domains are composed of highly conserved residues, underlining their functional relevance. This study not only reveals the details of conformational coupling in BtuCD-F, it also provides a promising approach to other long-range conformational couplings, e.g., in ABC exporters or other ATP-driven molecular machines. PMID:27276259

  1. Understanding Surface water Ground water Interactions in Arkansas-Red River Basin using Coupled Modeling

    NASA Astrophysics Data System (ADS)

    Joshi, C.; Mohanty, B. P.

    2006-12-01

    Subsurface water exists primarily as groundwater and also in small quantity as soil water in the unsaturated zone. This soil water plays a vital role in the hydrologic cycle by supporting plant growth, regulating the amount of water lost to evapo-transpiration and affecting the surface water groundwater interaction to a certain extent. As such, the interaction between surface water and groundwater is complex and little understood. This study aims at investigating the surface water groundwater interaction in the Arkansas-Red river basin, using a coupled modeling platform. For this purpose, an ecohydrological model (SWAP) has been coupled with the groundwater model (MODFLOW). Inputs to this coupled model are collected from NEXRAD precipitation data at a resolution of ~4 km, meteorological forcings from Oklahoma mesonet and NCDC sites, STATSGO soil property data, LAI (Leaf Area Index) data from MODIS at a resolution of ~1 km, and DEM (Digital Elevation Model). For numerical modeling, a spatial resolution of ~1 km and a temporal resolution of one day is used. The modeled base flow and total groundwater storage change would be tested using ground water table observation data. The modeled ground water storage is further improved using GRACE (Gravity Recovery and Climate Experiment) satellite data at a resolution of ~400 km, with the help of appropriate data assimilation technique.

  2. Modeling multispecies reactive transport in ground water

    SciTech Connect

    Clement, T.P.; Sun, Y.; Hooker, B.S.; Petersen, J.N.

    1998-12-31

    In this paper, the details of RT3D, a general purpose, multispecies, reactive transport code, are presented. The code uses MODFLOW to simulate flow and several MT3D sub-programs to simulate advection and dispersion. A set of reaction modules were developed and incorporated into RT3D to simulate various types of multispecies reactive transport. This new computer model can be used for analyzing different types of subsurface contaminant reactions, microbial metabolisms, and microbial transport kinetics. Details of the model and numerical solution procedure are presented. The numerical formulation of the code is general enough to allow description of any type of reaction with any number of mobile/immobile species. Several example problems are presented to test the performance of the code, and to illustrate its features. The presented numerical model is shown to be a useful tool for analyzing different types of subsurface bioremediation systems. Prediction based on this model can be used for screening remediation alternatives including natural attenuation and/or for forecasting contaminant exposure levels and environmental risks at sensitive, downgradient receptors.

  3. A multi-substrate single-file model for ion-coupled transporters.

    PubMed Central

    Su, A; Mager, S; Mayo, S L; Lester, H A

    1996-01-01

    Ion-coupled transporters are simulated by a model that differs from contemporary alternating-access schemes. Beginning with concepts derived from multi-ion pores, the model assumes that substrates (both inorganic ions and small organic molecules) hop a) between the solutions and binding sites and b) between binding sites within a single-file pore. No two substrates can simultaneously occupy the same site. Rate constants for hopping can be increased both a) when substrates in two sites attract each other into a vacant site between them and b) when substrates in adjacent sites repel each other. Hopping rate constants for charged substrates are also modified by the membrane field. For a three-site model, simulated annealing yields parameters to fit steady-state measurements of flux coupling, transport-associated currents, and charge movements for the GABA transporter GAT1. The model then accounts for some GAT1 kinetic data as well. The model also yields parameters that describe the available data for the rat 5-HT transporter and for the rabbit Na(+)-glucose transporter. The simulations show that coupled fluxes and other aspects of ion transport can be explained by a model that includes local substrate-substrate interactions but no explicit global conformational changes. Images FIGURE 1 FIGURE 2 FIGURE 9 PMID:8789093

  4. Aquaporin-4–dependent K+ and water transport modeled in brain extracellular space following neuroexcitation

    PubMed Central

    Jin, Byung-Ju; Zhang, Hua; Binder, Devin K.

    2013-01-01

    Potassium (K+) ions released into brain extracellular space (ECS) during neuroexcitation are efficiently taken up by astrocytes. Deletion of astrocyte water channel aquaporin-4 (AQP4) in mice alters neuroexcitation by reducing ECS [K+] accumulation and slowing K+ reuptake. These effects could involve AQP4-dependent: (a) K+ permeability, (b) resting ECS volume, (c) ECS contraction during K+ reuptake, and (d) diffusion-limited water/K+ transport coupling. To investigate the role of these mechanisms, we compared experimental data to predictions of a model of K+ and water uptake into astrocytes after neuronal release of K+ into the ECS. The model computed the kinetics of ECS [K+] and volume, with input parameters including initial ECS volume, astrocyte K+ conductance and water permeability, and diffusion in astrocyte cytoplasm. Numerical methods were developed to compute transport and diffusion for a nonstationary astrocyte–ECS interface. The modeling showed that mechanisms b–d, together, can predict experimentally observed impairment in K+ reuptake from the ECS in AQP4 deficiency, as well as altered K+ accumulation in the ECS after neuroexcitation, provided that astrocyte water permeability is sufficiently reduced in AQP4 deficiency and that solute diffusion in astrocyte cytoplasm is sufficiently low. The modeling thus provides a potential explanation for AQP4-dependent K+/water coupling in the ECS without requiring AQP4-dependent astrocyte K+ permeability. Our model links the physical and ion/water transport properties of brain cells with the dynamics of neuroexcitation, and supports the conclusion that reduced AQP4-dependent water transport is responsible for defective neuroexcitation in AQP4 deficiency. PMID:23277478

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

    SciTech Connect

    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

  6. Single photon transport in two waveguides chirally coupled by a quantum emitter.

    PubMed

    Cheng, Mu-Tian; Ma, Xiao-San; Zhang, Jia-Yan; Wang, Bing

    2016-08-22

    We investigate single photon transport in two waveguides coupled to a two-level quantum emitter (QE). With the deduced analytical scattering amplitudes, we show that under condition of the chiral coupling between the QE and the photon in the two waveguides, the QE can play the role of ideal quantum router to redirect a single photon incident from one waveguide into the other waveguide with a probability of 100% in the ideal condition. The influences of cross coupling between two waveguides and dissipations on the routing are also shown. PMID:27557274

  7. TACK—a program coupling chemical kinetics with a two-dimensional transport model in geochemical systems

    NASA Astrophysics Data System (ADS)

    Källvenius, Göran; Ekberg, Christian

    2003-05-01

    The Transport And Chemical Kinetics (TACK) program has been designed to make predictions of the chemistry in the vicinity of a planned repository for nuclear waste, i.e. SFL 3-5, where SFL is the Swedish abbreviation for "Swedish repository for long-lived waste". This implies modelling transport and chemistry in fractured rock. The system concerned in the modelling of SFL is leaching water from decommissioning waste in concrete. The concrete will raise the pH in the water to between 12 and 13.5. So far, only a few calculations have been made on such systems. Coupled transport and chemical reaction programs should be used, since the system is important for safety assessments of the repository. At least two of programs can be used for this kind of problem, for example OS3D/GIMRT and PHAST. As it is also important to consider the uncertainty of the model, the TACK program fills an important purpose here. A slightly different approach to the problem may give significantly different results. Because validation is generally not possible, using several programs is the only key to identifying conceptual uncertainties. To illustrate this point, comparative calculations have been made between TACK and the PHAST program. The calculations gave qualitatively similar result but quantitatively somewhat differing results. The TACK program couples the well known PHREEQC geochemical program with a two-dimensional transport model. The PHREEQC calculations include speciation of solutions and mineral reactions involving kinetics. The reasons for choosing this program are that it is quite a general one and is relatively stable at the high pH values present in the systems used. The transport phenomena taken into account in the model are advection, diffusion and dispersion in two dimensions.

  8. Water footprint of U.S. transportation fuels.

    PubMed

    Scown, Corinne D; Horvath, Arpad; McKone, Thomas E

    2011-04-01

    In the modern global economy, water and energy are fundamentally connected. Water already plays a major role in electricity generation and, with biofuels and electricity poised to gain a significant share of the transportation fuel market, water will become significantly more important for transportation energy as well. This research provides insight into the potential changes in water use resulting from increased biofuel or electricity production for transportation energy, as well as the greenhouse gas and freshwater implications. It is shown that when characterizing the water impact of transportation energy, incorporating indirect water use and defensible allocation techniques have a major impact on the final results, with anywhere between an 82% increase and a 250% decrease in the water footprint if evaporative losses from hydroelectric power are excluded. The greenhouse gas impact results indicate that placing cellulosic biorefineries in areas where water must be supplied using alternative means, such as desalination, wastewater recycling, or importation can increase the fuel's total greenhouse gas footprint by up to 47%. The results also show that the production of ethanol and petroleum fuels burden already overpumped aquifers, whereas electricity production is far less dependent on groundwater.

  9. Models of Fate and Transport of Pollutants in Surface Waters

    ERIC Educational Resources Information Center

    Okome, Gloria Eloho

    2013-01-01

    There is the need to answer very crucial questions of "what happens to pollutants in surface waters?" This question must be answered to determine the factors controlling fate and transport of chemicals and their evolutionary state in surface waters. Monitoring and experimental methods are used in establishing the environmental states.…

  10. Thermal radiation transport in a fluidized dry water system

    NASA Astrophysics Data System (ADS)

    Taylan, Onur; Berberoglu, Halil

    2013-05-01

    This paper reports a numerical study on thermal radiation transport in a novel material called dry water. Dry water is a water-in-air inverse foam which consists of micrometer-sized water droplets encapsulated by hydrophobic fumed-silica nanoparticles. First, the size distribution of dry water was measured using a particle size analyzer. Then, the radiation characteristics of dry water were obtained using the Mie theory for coated spheres. One-dimensional, steady radiative transport in fluidized dry water system was modeled using the radiative transport equation (RTE) and was solved spectrally with the discrete ordinates method. The effects of silica coating and water droplet size as well as the volume fraction of dry water particles on reducing radiative heat transfer were studied parametrically. The results obtained using the size distributions from experimental measurements at a volume fraction of 10-4 showed that dry water reduced the local radiative heat flux by more than 60% with respect to that by silica particles alone whereas its performance was comparable to that of fine water mists. Moreover, reduction of the diameter of dry water particles from 150 to 50 μm and increasing their volume fraction from 10-4 to 10-3 decreased the radiative heat flux by 45% and 67%, respectively. Dry water is a novel and unique material that does not require high pressure fluid lines for producing fine mists and features a silica shell that can serve to encapsulate water soluble compounds, retard water evaporation from the core as well as increase scattering. With these unique features, dry water finds diverse engineering applications serving as a base for photo-catalytic nanoreactors, gas and chemical storage and delivery systems, as well as alternative mist systems in firefighting.

  11. Near-stream soil water groundwater coupling in the headwaters of the Afon Hafren, Wales: Implications for surface water quality

    NASA Astrophysics Data System (ADS)

    Haria, Atul H.; Shand, Paul

    2006-12-01

    SummaryHard-rock acid headwater catchments typically exhibit a rapid streamflow response and concomitant rapid mobilisation of soil-derived solutes, such as aluminium, into the aquatic environment during storm events. The rapid stream responses are paradoxically associated with pre-event water dominating the storm hydrograph, however the sources and mechanisms by which 'old' water enters the stream channel and interacts with the soil horizons are still poorly understood. To investigate these processes a detailed and novel field study was established in the riparian zone and lower hillslopes of the Hafren catchment at Plynlimon, mid-Wales. This study showed that shallow bedrock groundwaters discharge into the stream channel. Pressure wave propagation in response to recharge further upslope caused a rapid displacement of shallow groundwaters up into the soils in the near-stream hillslope. A lateral fast flow horizon transported water down slope as interflow at the soil-bedrock interface such that the upper soil horizons remained largely unsaturated. Only where there was a discontinuity in the lateral fast flow horizon was water forced up as an ephemeral spring discharge at the soil surface. At this site, the major zone of soil water-groundwater coupling was in a narrow (20-25 m) strip next to the stream channel. The zone of soil water-groundwater interaction next to the stream channel is likely to depend on the nature of the lateral flow pathways and the hillslope characteristic. This study has shown the importance of the near-stream environment as a locus for soil waters that are bedrock groundwater derived; these groundwaters dominate processes in the deepest soil horizons from where soil components such as aluminium are sourced. Understanding these physical processes is fundamental for understanding upland catchment functioning and has important implications for solute transport modelling and for the sustainable management of surface water systems and stream

  12. Coupled Particle Transport and Pattern Formation in a Nonlinear Leaky-Box Model

    NASA Technical Reports Server (NTRS)

    Barghouty, A. F.; El-Nemr, K. W.; Baird, J. K.

    2009-01-01

    Effects of particle-particle coupling on particle characteristics in nonlinear leaky-box type descriptions of the acceleration and transport of energetic particles in space plasmas are examined in the framework of a simple two-particle model based on the Fokker-Planck equation in momentum space. In this model, the two particles are assumed coupled via a common nonlinear source term. In analogy with a prototypical mathematical system of diffusion-driven instability, this work demonstrates that steady-state patterns with strong dependence on the magnetic turbulence but a rather weak one on the coupled particles attributes can emerge in solutions of a nonlinearly coupled leaky-box model. The insight gained from this simple model may be of wider use and significance to nonlinearly coupled leaky-box type descriptions in general.

  13. A Coupled Modeling System to Simulate Water Resources in the Rio Grande Basin

    SciTech Connect

    Bossert, J.E.; Breshears, D.D.; Campbell, K.; Costigan, K.R.; Greene, R.K.; Keating, E.H.; Kleifgen, L.M.; Langley, D.L.; Martens, S.N.; Sanderson, J.G.; Springer, E.P.; Stalker, J.R.; Tartakovsky, D.M.; Winter, C.L.; Zyvoloski, G.A.

    1999-01-11

    Limited availability of fresh water in arid and semi-arid regions of the world requires prudent management strategies from accurate, science-based assessments. These assessments demand a thorough understanding of the hydrologic cycle over long time periods within the individual water-sheds that comprise large river basins. Measurement and simulation of the hydrologic cycle is a tremendous challenge, involving a coupling between global to regional-scale atmospheric precipitation processes with regional to local-scale land surface and subsurface water transport. Los Alamos National Laboratory is developing a detailed modeling system of the hydrologic cycle and applying this tool at high resolution to assess the water balance within the upper Rio Grande river basin. The Rio Grande is a prime example of a river system in a semiarid environment, with a high demand from agricultural, industrial, recreational, and municipal interests for its water supply. Within this river basin, groundwater supplies often augment surface water. With increasing growth projected throughout the river basin, however, these multiple water users have the potential to significantly deplete groundwater resources, thereby increasing the dependence on surface water resources.

  14. Meridional energy transport in the coupled atmosphere-ocean system: Compensation and partitioning

    NASA Astrophysics Data System (ADS)

    Farneti, R.; Vallis, G. K.

    2012-04-01

    The variability and compensation of the energy transport in the atmosphere and ocean are discussed with a hierarchy of coupled models. A state-of-the-art Coupled Model (GFDL CM2.1), an Intermediate Complexity Climate Model (GFDL ICCM) and a simple Energy Balance Model (EBM) are used in this study. For decadal time scales, a high degree of compensation is found for the transport in the Northern Hemisphere in the Atlantic sector. The variability of the total, or planetary, heat transport (PHT) is much smaller than the variability in either the atmosphere (AHT) or ocean (OHT) alone, a feature sometimes referred to as `Bjerknes compensation'. In the coupled models used, natural decadal variability stems from the Atlantic meridional overturning circulation (AMOC), and variations in the strength of the AMOC tend to lead the variability in the OHT. Furthermore, the PHT is positively correlated with the OHT, implying that the atmosphere is compensating, but imperfectly, for variations in the ocean transport. In the Southern Hemisphere no significant anticorrelation is found between OHT and AHT, consistent with the absence of decadal scale variability in the ocean. For both coupled models, the strongest anticorrelation between transports is found at the period of AMOC variability and decreases as the time scale decreases. Unlike the AHT and AMOC, the AHT and the transport in the oceanic gyres are positively correlated, suggesting that coupling between the wind-driven ocean circulation and the atmosphere militates against long-term variability involving the wind-driven flow. Moisture and sensible heat transports in the atmosphere are also positively correlated at decadal time scales. In the Northern Hemisphere compensation is weaker at low latitudes than at high. This is consistent with the notion that at low latitudes a larger fraction of the oceanic transport is due to the wind-driven warm cell, and the atmospheric and wind-driven oceanic energy transports vary in unison

  15. NUTRIENT SOUIRCES, TRANSPORT, AND FATE IN COUPLED WATERSHED-ESTUARINE SYSTEMS OF COASTAL ALABAMA

    EPA Science Inventory

    The processes regulating sources, transport, and fate of nutrients were studied in 3 coupled watershed-estuarine systems that varied mainly by differences in the dominant land use-land cover (LULC), i.e. Weeks Bay -- agriculture, Dog River -- urban, and Fowl River -- forest. Mea...

  16. Coupled Factors Influencing Concentration Dependent Colloid Transport and Retention in Saturated Porous Media

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The coupled influence of input suspension concentration (Ci), ionic strength (IS) and hydrodynamics on the transport and retention of 1.1 'm carboxyl modified latex colloids in saturated quartz sand (150 'm) was investigated. Results from batch experiments and interaction energy calculations indica...

  17. Incomplete water securitization in coupled hydro-human production sytems

    NASA Astrophysics Data System (ADS)

    van den Boom, B.; Pande, S.

    2012-04-01

    Due to the dynamics, the externalities and the contingencies involved in managing local water resource for production, the water allocation at basin-level is a subtle balance between laws of nature (gravity; flux) and laws of economics (price; productivity). We study this balance by looking at inter-temporal basin-level water resource allocations in which subbasins enjoy a certain degree of autonomy. Each subbasin is represented as an economic agent i, following a gravity ordering with i=1 representing the most upstream area and i=I the downstream boundary. The water allocation is modeled as a decentralized equilibrium in a coupled conceptual hydro-human production system. Agents i=1,2,...,I in the basin produce a composite good according to a technology that requires water as a main input and that is specific to the subbasin. Agent i manages her use Xi and her storage Si, conceptualizing surface and subsurface water, of water with the purpose of maximizing the utility derived from consumption Ci of the composite good, where Ci is a scalar and Xi and Si are vectors which are composed of one element for each time period and for each contingency. A natural way to consume the good would be to absorb the own production. Yet, the agent may have two more option, namely, she might get a social transfer from other agents or she could use an income from trading water securities with her contiguous neighbors. To study these options, we compare water allocations (Ci, Xi, Si) all i=1,2,...,I for three different settings. We look at allocations without water securitization (water autarky equilibrium EA) first. Next, we describe the imaginary case of full securitization (contingent water markets equilibrium ECM) and, in between, we study limited securitization (incomplete water security equilibrium EWS). We show that allocations under contingent water markets ECM are efficient in the sense that, for the prevailing production technologies, no other allocation exists that is at

  18. Coupling Seepage and Radionuclide Transport in and Around Emplacement Drifts at Yucca Mountain

    NASA Astrophysics Data System (ADS)

    Zhang, G.; Spycher, N.; Sonnenthal, E.; Steefel, C.

    2007-12-01

    The proposed nuclear waste repository of the United States is located at Yucca Mountain, Nevada. Waste packages will be placed in deep (~350 m) underground drifts in volcanic tuff. Seepage may potentially occur at the repository drifts when the drifts get rewetted after a dryout period. The potential seepage water will be quickly evaporated or boiled to near dryness as long as it falls on the top of the hot waste package leading to formation of brine, precipitation of salts and volatilization of gases. These processes may potentially impact the long-term safety of waste packages in the drift. The objectives of this study are to: (1) develop a quantitative model of coupled thermal, hydrological, and chemical (THC) processes potentially leading to brine formation, salt precipitation and gas volatilization on top of waste packages and/or a drip shield and (2) dynamically integrate such a model into the larger-scale models of processes within and around waste emplacement drifts, as well as into the smaller-scale waste-package corrosion models. Process models were implemented into an existing reactive transport numerical simulator, TOUGHREACT, to allow modeling of (1) evaporative concentration to very high ionic strength (up to 40 molal), (2) boiling point elevation due to dissolved salts, (3) boiling/evaporation to dryness, and (4) salt deliquescence. An integrated near-field and in-drift THC simulation was run using a vertical 2-D grid extending from near the ground surface to the groundwater table, and covering a width equal to half the design drift spacing of 81 m. The integrated model was then used to simulate a discrete dripping event within the drift. The model considered the release of radionuclides into seepage water as this water contacts the waste package and flows through the invert. The precipitation of uranophane and Np-uranophane was also considered. These minerals form in the invert from the neutralization of mildly acidic seepage water by clay minerals

  19. Active water transport in unicellular algae: where, why, and how.

    PubMed

    Raven, John A; Doblin, Martina A

    2014-12-01

    The occurrence of active water transport (net transport against a free energy gradient) in photosynthetic organisms has been debated for several decades. Here, active water transport is considered in terms of its roles, where it is found, and the mechanisms by which it could occur. First there is a brief consideration of the possibility of active water transport into plant xylem in the generation of root pressure and the refilling of embolized xylem elements, and from an unsaturated atmosphere into terrestrial organisms living in habitats with limited availability of liquid water. There is then a more detailed consideration of volume and osmotic regulation in wall-less freshwater unicells, and the possibility of generation of buoyancy in marine phytoplankton such as large-celled diatoms. Calculations show that active water transport is a plausible mechanism to assist cells in upwards vertical movements, requires less energy than synthesis of low-density organic solutes, and potentially on a par with excluding certain ions from the vacuole.

  20. Development of the FMT chemical transport simulator: Advective transport sensitivity to aqueous density and mineral volume fraction coupled to phase compositions

    SciTech Connect

    Novak, C.F.

    1993-12-31

    The Fracture-Matrix Transport (FMT) code couples saturated porous media advection and diffusion with mechanistic chemical models for speciation and interphase reactions. FMT is being developed to support actinide solubility and retardation studies for the Waste Isolation Pilot Plant (WIPP), USDOE facility for demonstrating safe disposal of transuranic waste. Hydrologic studies of water-bearing units above the WIPP indicate double-porosity transport behavior in some locations, with groundwater concentrations ranging which potable to highly concentrated. Previously, FMT simulated such systems in two-dimensions on the continuum from advection- to diffusion-dominated, with a user-specified velocity field that allows double-porosity transport. However, aqueous density was assumed constant, and reactive minerals were assumed to occupy negligible volume. Both of these assumptions can be considered poor for evaporite systems, where large changes in porosity and aqueous density can result from high mineral solubilities. Therefore, further development of FMT has relaxed these restrictions, allowing aqueous density to vary with phase composition, and allowing void volume to change as minerals dissolve and precipitate. This paper describes the additional mathematical complexity required to simulate such systems. The sensitivity of advection-dominated transport to these variables is explored through an extended example.

  1. Effect of hydrophilic defects on water transport in MFI zeolites.

    PubMed

    Humplik, Thomas; Raj, Rishi; Maroo, Shalabh C; Laoui, Tahar; Wang, Evelyn N

    2014-06-10

    The subnanometer pore structure of zeolites and other microporous materials has been proposed to act as a molecular sieve for various water separation technologies. However, due to the increased interaction between the solid and water in these nanoconfined spaces, it is unclear which type of interface, be it hydrophilic or hydrophobic, offers an advantageous medium for enhancing transport properties. In this work, we probe the role of hydrophilic defects on the transport of water inside the microporous hydrophobic MFI zeolite pore structure via combined sorption and high-pressure infiltration experiments. While the inclusion of defects was observed to increase the amount of water within the zeolite pore network by up to 7 times at the saturation pressure, the diffusivity of this infiltrated water was lowered by up to 2 orders of magnitude in comparison to that of water within the nearly defect-free hydrophobic MFI zeolite. Subsequently, the permeability of water within the more defective MFI zeolite was an order of magnitude lower than that of the nearly defect-free zeolite. The results from these experiments suggest that the intrinsic hydrophobic pore structure of MFI zeolites can facilitate faster water transport due to the decreased attraction between the water and the defect-free surface. While the strong attraction of water to the defects allows for water to infiltrate the porous network at lower pressures, the results suggest that this strong attraction decreases the mobility of the infiltrated water. The insights gained from this study can be utilized to improve the design of future membranes for water desalination and other separation techniques.

  2. Investigating water transport through the xylem network in vascular plants.

    PubMed

    Kim, Hae Koo; Park, Joonghyuk; Hwang, Ildoo

    2014-04-01

    Our understanding of physical and physiological mechanisms depends on the development of advanced technologies and tools to prove or re-evaluate established theories, and test new hypotheses. Water flow in land plants is a fascinating phenomenon, a vital component of the water cycle, and essential for life on Earth. The cohesion-tension theory (CTT), formulated more than a century ago and based on the physical properties of water, laid the foundation for our understanding of water transport in vascular plants. Numerous experimental tools have since been developed to evaluate various aspects of the CTT, such as the existence of negative hydrostatic pressure. This review focuses on the evolution of the experimental methods used to study water transport in plants, and summarizes the different ways to investigate the diversity of the xylem network structure and sap flow dynamics in various species. As water transport is documented at different scales, from the level of single conduits to entire plants, it is critical that new results be subjected to systematic cross-validation and that findings based on different organs be integrated at the whole-plant level. We also discuss the functional trade-offs between optimizing hydraulic efficiency and maintaining the safety of the entire transport system. Furthermore, we evaluate future directions in sap flow research and highlight the importance of integrating the combined effects of various levels of hydraulic regulation.

  3. A new look at water transport regulation in plants.

    PubMed

    Martínez-Vilalta, Jordi; Poyatos, Rafael; Aguadé, David; Retana, Javier; Mencuccini, Maurizio

    2014-10-01

    Plant function requires effective mechanisms to regulate water transport at a variety of scales. Here, we develop a new theoretical framework describing plant responses to drying soil, based on the relationship between midday and predawn leaf water potentials. The intercept of the relationship (Λ) characterizes the maximum transpiration rate per unit of hydraulic transport capacity, whereas the slope (σ) measures the relative sensitivity of the transpiration rate and plant hydraulic conductance to declining water availability. This framework was applied to a newly compiled global database of leaf water potentials to estimate the values of Λ and σ for 102 plant species. Our results show that our characterization of drought responses is largely consistent within species, and that the parameters Λ and σ show meaningful associations with climate across species. Parameter σ was ≤1 in most species, indicating a tight coordination between the gas and liquid phases of water transport, in which canopy transpiration tended to decline faster than hydraulic conductance during drought, thus reducing the pressure drop through the plant. The quantitative framework presented here offers a new way of characterizing water transport regulation in plants that can be used to assess their vulnerability to drought under current and future climatic conditions.

  4. A new look at water transport regulation in plants.

    PubMed

    Martínez-Vilalta, Jordi; Poyatos, Rafael; Aguadé, David; Retana, Javier; Mencuccini, Maurizio

    2014-10-01

    Plant function requires effective mechanisms to regulate water transport at a variety of scales. Here, we develop a new theoretical framework describing plant responses to drying soil, based on the relationship between midday and predawn leaf water potentials. The intercept of the relationship (Λ) characterizes the maximum transpiration rate per unit of hydraulic transport capacity, whereas the slope (σ) measures the relative sensitivity of the transpiration rate and plant hydraulic conductance to declining water availability. This framework was applied to a newly compiled global database of leaf water potentials to estimate the values of Λ and σ for 102 plant species. Our results show that our characterization of drought responses is largely consistent within species, and that the parameters Λ and σ show meaningful associations with climate across species. Parameter σ was ≤1 in most species, indicating a tight coordination between the gas and liquid phases of water transport, in which canopy transpiration tended to decline faster than hydraulic conductance during drought, thus reducing the pressure drop through the plant. The quantitative framework presented here offers a new way of characterizing water transport regulation in plants that can be used to assess their vulnerability to drought under current and future climatic conditions. PMID:24985503

  5. Transport of Cryptosporidium parvum in Surface Waters: Interplay of Hydrodynamic Processes, Sediments, and Biofilms

    NASA Astrophysics Data System (ADS)

    Searcy, K. E.; Packman, A. I.; Atwill, E. R.; Harter, T.

    2005-05-01

    Understanding the movement of pathogens in the environment is necessary to ensure the safety and protection of municipal water supply systems. Cryptosporidium parvum is a human pathogen of particular concern as it is common in surface waters of the United States, it can survive for long periods of time in the environment, and it is difficult to disinfect in water treatment plants. The transport of oocysts through watersheds can be mediated by interactions with the stream channel and suspended particles in the water column. For example, the association of C. parvum oocysts with suspended particles can alter the effective physical properties of the oocysts and increase their settling velocity. The hydrodynamic coupling of the overlying water with the pore water of the sediment bed can carry oocysts from the surface water into the sediment bed. Surface-attached communities of microorganisms, called biofilms, are ubiquitous in surface water systems and can capture C. parvum oocysts. Laboratory experiments were conducted at multiple scales (flowcell, batch, and flume) to determine the association of oocysts with sediments and biofilm communities and to assess the impact of this association on C. parvum transport. The effects of flow conditions, water chemistry, sediment composition, biofilm composition, and biofilm structure on these associations were all evaluated. The experimental results demonstrate that oocyst-sediment-biofilm interactions have significant implications for the propagation of C. parvum oocysts through watersheds and should generally be considered when predicting the fate of pathogens in the environment.

  6. A minimal coupled fluid-discrete element model for bedload transport

    NASA Astrophysics Data System (ADS)

    Maurin, R.; Chauchat, J.; Chareyre, B.; Frey, P.

    2015-11-01

    A minimal Lagrangian two-phase model to study turbulent bedload transport focusing on the granular phase is presented and validated with experiments. The model intends to describe bedload transport of massive particles in fully rough flows at relatively low Shields numbers, for which no suspension occurs. A discrete element method for the granular phase is coupled with a one dimensional volume-averaged two-phase momentum equation for the fluid phase. The coupling between the discrete granular phase and the continuous fluid phase is discussed, and a consistent averaging formulation adapted to bedload transport is introduced. An original simple discrete random walk model is proposed to account for the fluid velocity fluctuations. The model is compared with experiments considering both classical sediment transport rate as a function of the Shields number, and depth profiles of solid velocity, volume fraction, and transport rate density, from existing bedload transport experiments in inclined flume. The results successfully reproduce the classical 3/2 power law, and more importantly describe well the depth profiles of the granular phase, showing that the model is able to reproduce the particle scale mechanisms. From a sensitivity analysis, it is shown that the fluctuation model allows to reproduce a realistic critical Shields number, and that the influence of the granular parameters on the macroscopic results is weak. Nevertheless, the analysis of the corresponding depth profiles reveals an evolution of the depth structure of the granular phase with varying restitution and friction coefficients, which denotes the non-trivial underlying physical mechanisms.

  7. The Transportation of Debris by Running Water

    USGS Publications Warehouse

    Gilbert, Grove Karl; Murphy, Edward Charles

    1914-01-01

    Scope.-The finer debris transported by a stream is borne in suspension. The coarser is swept along the channel bed. The suspended load is readily sampled and estimated, and much is known as to its quantity. The bed load is inaccessible and we are without definite information as to its amount. The primary purpose of the investigation was to learn the laws which control the movement of bed load, and especially to determine how the quantity of load is related to the stream's slope and discharge and to the degree of comminution of the debris. Method.-To this end a laboratory was equipped at Berkeley, Cal., and experiments were performed in which each of the three conditions mentioned was separately varied and the resulting variations of load were observed and measured. Sand and gravel were sorted by sieves into grades of uniform size. Determinate discharges were used. In each experiment a specific load was fed to a stream of specific width and discharge, and measurement was made of the slope to which the stream automatically adjusted its bed so as to enable the current to transport the load. The slope factor.-For each combination of discharge, width, and grade of debris there is a slope, called competent slope, which limits transportation. With lower slopes there is no load, or the stream has no capacity for load. With higher slopes capacity exists; and increase of slope gives increase of capacity. The value of capacity is approximately proportional to a power of the excess of slope above competent slope. If S equal the stream's slope and sigma equal competent slope, then the stream's capacity varies as (S - sigma)n. This is not a deductive, but an empiric law. The exponent n has not a fixed value, but an indefinite series of values depending on conditions. Its range of values in the experience of the laboratory is from 0.93 to 2.37, the values being greater as the discharges are smaller or the debris is coarser. The discharge factor.-For each combination of width

  8. A Coupled Multiphase Fluid Flow And Heat And Vapor Transport Model For Air-Gap Membrane Distillation

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Sumit

    2010-05-01

    Membrane distillation (MD) is emerging as a viable desalination technology because of its low energy requirements that can be provided from low-grade, waste heat and because it causes less fouling. In MD, desalination is accomplished by transporting water vapour through a porous hydrophobic membrane. The vapour transport process is governed by the vapour pressure difference between the two sides of a membrane. A variety of configurations have been tested to impose this vapour pressure gradient, however, the air-gap membrane distillation (AGMD) has been found to be the most efficient. The separation mechanism of AGMD and its overall efficiency is based on vapour-liquid equilibrium (VLE). At present, little knowledge is available about the optimal design of such a transmembrane VLE-based evaporation, and subsequent condensation processes. While design parameters for MD have evolved mostly through experimentations, a comprehensive mathematical model is yet to be developed. This is primarily because the coupling and non-linearity of the equations, the interactions between the flow, heat and mass transport regimes, and the complex geometries involved pose a challenging modelling and simulation problem. Yet a comprehensive mathematical model is needed for systematic evaluation of the processes, design parameterization, and performance prediction. This paper thus presents a coupled fluid flow, heat and mass transfer model to investigate the main processes and parameters affecting the performance of an AGMD.

  9. Mechanism of coupling drug transport reactions located in two different membranes

    PubMed Central

    Zgurskaya, Helen I.; Weeks, Jon W.; Ntreh, Abigail T.; Nickels, Logan M.; Wolloscheck, David

    2015-01-01

    Gram- negative bacteria utilize a diverse array of multidrug transporters to pump toxic compounds out of the cell. Some transporters, together with periplasmic membrane fusion proteins (MFPs) and outer membrane channels, assemble trans-envelope complexes that expel multiple antibiotics across outer membranes of Gram-negative bacteria and into the external medium. Others further potentiate this efflux by pumping drugs across the inner membrane into the periplasm. Together these transporters create a powerful network of efflux that protects bacteria against a broad range of antimicrobial agents. This review is focused on the mechanism of coupling transport reactions located in two different membranes of Gram-negative bacteria. Using a combination of biochemical, genetic and biophysical approaches we have reconstructed the sequence of events leading to the assembly of trans-envelope drug efflux complexes and characterized the roles of periplasmic and outer membrane proteins in this process. Our recent data suggest a critical step in the activation of intermembrane efflux pumps, which is controlled by MFPs. We propose that the reaction cycles of transporters are tightly coupled to the assembly of the trans-envelope complexes. Transporters and MFPs exist in the inner membrane as dormant complexes. The activation of complexes is triggered by MFP binding to the outer membrane channel, which leads to a conformational change in the membrane proximal domain of MFP needed for stimulation of transporters. The activated MFP-transporter complex engages the outer membrane channel to expel substrates across the outer membrane. The recruitment of the channel is likely triggered by binding of effectors (substrates) to MFP or MFP-transporter complexes. This model together with recent structural and functional advances in the field of drug efflux provides a fairly detailed understanding of the mechanism of drug efflux across the two membranes. PMID:25759685

  10. Proton-coupled oligopeptide transporter (POT) family expression in human nasal epithelium and their drug transport potential.

    PubMed

    Agu, Remigius; Cowley, Elizabeth; Shao, Di; Macdonald, Christopher; Kirkpatrick, David; Renton, Ken; Massoud, Emad

    2011-06-01

    The molecular and functional expression of peptide transporters (PEPT1 and PEPT2, PHT1, PHT2) in human nasal epithelium was investigated. Quantitative/reverse transcriptase polymerase chain reaction (qPCR/RT-PCR), Western blotting and indirect immuno-histochemistry were used to investigate the functional gene and protein expression for the transporters. Uptake and transport studies were performed using metabolically stable peptides [β-alanyl-L-lysyl-Nε-7-amino-4-methyl-coumarin-3-acetic acid (β-Ala-Lys-AMCA) and β-alanyl-L-histidine (carnosine)]. The effects of concentration, temperature, polarity, competing peptides, and inhibitors on peptide uptake and transport were investigated. PCR products corresponding to PEPT1 (150 bp), PEPT2 (127 bp), PHT1 (110 bp) and PHT2 (198 bp) were detected. Immunohistochemistry and Western blotting confirmed the functional expression of PEPT1 and PEPT2 genes. The uptake of β-Ala-Lys-AMCA was concentration-dependent and saturable (Vmax =4.1 ( 0.07 μmol/min/mg protein, Km = 0.6 ( 0.07 μM). The optimal pH for intracellular accumulation of β-Ala-Lys-AMCA was 6.5. Whereas dipeptides and carbonyl cyanide m-chlorophenylhydrazone (CCCP) significantly inhibited peptide uptake and transport, L-Phe had no effect on peptide transport. The permeation of β-alanyl-L-histidine was concentration-, direction-, and temperature-dependent. The uptake, permeation, qPCR/RT-PCR and protein expression data showed that the human nasal epithelium functionally expresses proton-coupled oligopeptide transporters.

  11. General theory of electronic transport in molecular crystals. I. Local linear electron-phonon coupling

    NASA Astrophysics Data System (ADS)

    Silbey, R.; Munn, R. W.

    1980-02-01

    An improved general theory of electronic transport in molecular crystals with local linear electron-phonon coupling is presented. It is valid for arbitrary electronic and phonon bandwidths and for arbitrary electron-phonon coupling strength, yielding small-polaron theory for narrow electronic bands and strong coupling, and semiconductor theory for wide electronic bands and weak coupling. Detailed results are derived for electronic excitations fully clothed with phonons and having a bandwidth no larger than the phonon frequency; the electronic and phonon densities of states are taken as Gaussian for simplicity. The dependence of the diffusion coefficient on temperature and on the other parameters is analyzed thoroughly. The calculated behavior provides a rational interpretation of observed trends in the magnitude and temperature dependence of charge-carrier drift mobilities in molecular crystals.

  12. Quantum transport through a Coulomb blockaded quantum emitter coupled to a plasmonic dimer.

    PubMed

    Goker, A; Aksu, H

    2016-01-21

    We study the electron transmission through a Coulomb blockaded quantum emitter coupled to metal nanoparticles possessing plasmon resonances by employing the time-dependent non-crossing approximation. We find that the coupling of the nanoparticle plasmons with the excitons results in a significant enhancement of the conductance through the discrete state with higher energy beyond the unitarity limit while the other discrete state with lower energy remains Coulomb blockaded. We show that boosting the plasmon-exciton coupling well below the Kondo temperature increases the enhancement adding another quantum of counductance upon saturation. Finite bias and increasing emitter resonance energy tend to reduce this enhancement. We attribute these observations to the opening of an additional transport channel via the plasmon-exciton coupling. PMID:26686761

  13. Transport through an impurity tunnel coupled to a Si/SiGe quantum dot

    SciTech Connect

    Foote, Ryan H. Ward, Daniel R.; Thorgrimsson, Brandur; Savage, D. E.; Friesen, Mark; Coppersmith, S. N.; Eriksson, M. A.; Prance, J. R.; Gamble, John King; Nielsen, Erik; Saraiva, A. L.

    2015-09-07

    Achieving controllable coupling of dopants in silicon is crucial for operating donor-based qubit devices, but it is difficult because of the small size of donor-bound electron wavefunctions. Here, we report the characterization of a quantum dot coupled to a localized electronic state and present evidence of controllable coupling between the quantum dot and the localized state. A set of measurements of transport through the device enable the determination that the most likely location of the localized state is consistent with a location in the quantum well near the edge of the quantum dot. Our results are consistent with a gate-voltage controllable tunnel coupling, which is an important building block for hybrid donor and gate-defined quantum dot devices.

  14. Computational modelling of H+-coupled peptide transport via human PEPT1.

    PubMed

    Irie, Megumi; Terada, Tomohiro; Katsura, Toshiya; Matsuoka, Satoshi; Inui, Ken-ichi

    2005-06-01

    H+-coupled peptide transporter 1 (PEPT1) mediates the transport of small peptides and peptide-like drugs in a pH- and voltage-dependent manner. Here, we investigated the transport mechanisms of PEPT1 for neutral and charged substrates by experimental studies and computational simulation. Uptake studies revealed that the Michaelis-Menten constant (Km) of glycylsarcosine (Gly-Sar), a neutral substrate, decreased with a fall in pH from 7.4 to 5.5, but at pH 5.0, the Km increased again. In contrast, the Km value of an anionic substrate, ceftibuten, declined steadily with decreasing pH. Based on these findings and information from the literature, we hypothesized the transport mechanisms in which (1) H+ binds to not only the H+-binding site, but also the substrate-binding site; and (2) H+ at the substrate-binding site inhibits the interaction of neutral and cationic substrates, but is necessary for that of anionic substrates. To validate these hypotheses, a computational model was constructed and various properties of substrate transport by PEPT1 were simulated. Our model reproduced the voltage dependence, hyperbolic saturation and bell-shaped pH-profile of Gly-Sar transport. Moreover, the various transport properties of negatively and positively charged substrates were also reconstructed. These findings indicated that the inferred mechanisms are able to sufficiently interpret the transport of both neutral and charged substrates by PEPT1. PMID:15802293

  15. Structural insight in the toppling mechanism of an energy-coupling factor transporter

    PubMed Central

    Swier, Lotteke J. Y. M.; Guskov, Albert; Slotboom, Dirk J.

    2016-01-01

    Energy-coupling factor (ECF) transporters mediate uptake of micronutrients in prokaryotes. The transporters consist of an S-component that binds the transported substrate and an ECF module (EcfAA′T) that binds and hydrolyses ATP. The mechanism of transport is poorly understood but presumably involves an unusual step in which the membrane-embedded S-component topples over to carry the substrate across the membrane. In many ECF transporters, the S-component dissociates from the ECF module after transport. Subsequently, substrate-bound S-components out-compete the empty proteins for re-binding to the ECF module in a new round of transport. Here we present crystal structures of the folate-specific transporter ECF–FolT from Lactobacillus delbrueckii. Interaction of the ECF module with FolT stabilizes the toppled state, and simultaneously destroys the high-affinity folate-binding site, allowing substrate release into the cytosol. We hypothesize that differences in the kinetics of toppling can explain how substrate-loaded FolT out-competes apo-FolT for association with the ECF module. PMID:27026363

  16. Computational study of effect of water finger on ion transport through water-oil interface

    NASA Astrophysics Data System (ADS)

    Kikkawa, Nobuaki; Wang, Lingjian; Morita, Akihiro

    2016-07-01

    When an ion transports from water to oil through water-oil interface, it accompanies hydrated water molecules and transiently forms a chain of water, called "water finger." We thoroughly investigated the role of the water finger in chloride ion transport through water-dichloromethane interface by using molecular dynamics technique. We developed a proper coordinate w to describe the water finger structure and calculated the free energy landscape and the friction for the ion transport as a function of ion position z and the water finger coordinate w. It is clearly shown that the formation and break of water finger accompanies an activation barrier for the ion transport, which has been overlooked in the conventional free energy curve along the ion position z. The present analysis of the friction does not support the hypothesis of augmented local friction (reduced local diffusion coefficient) at the interface. These results mean that the experimentally observed rate constants of interfacial ion transfer are reduced from the diffusion-limited one because of the activation barrier associated to the water finger, not the anomalous local diffusion. We also found that the nascent ion just after the break of water finger has excessive hydration water than that in the oil phase.

  17. Computational study of effect of water finger on ion transport through water-oil interface.

    PubMed

    Kikkawa, Nobuaki; Wang, Lingjian; Morita, Akihiro

    2016-07-01

    When an ion transports from water to oil through water-oil interface, it accompanies hydrated water molecules and transiently forms a chain of water, called "water finger." We thoroughly investigated the role of the water finger in chloride ion transport through water-dichloromethane interface by using molecular dynamics technique. We developed a proper coordinate w to describe the water finger structure and calculated the free energy landscape and the friction for the ion transport as a function of ion position z and the water finger coordinate w. It is clearly shown that the formation and break of water finger accompanies an activation barrier for the ion transport, which has been overlooked in the conventional free energy curve along the ion position z. The present analysis of the friction does not support the hypothesis of augmented local friction (reduced local diffusion coefficient) at the interface. These results mean that the experimentally observed rate constants of interfacial ion transfer are reduced from the diffusion-limited one because of the activation barrier associated to the water finger, not the anomalous local diffusion. We also found that the nascent ion just after the break of water finger has excessive hydration water than that in the oil phase. PMID:27394116

  18. Structural Determinants of Water Permeation through the Sodium-Galactose Transporter vSGLT

    PubMed Central

    Adelman, Joshua L.; Sheng, Ying; Choe, Seungho; Abramson, Jeff; Wright, Ernest M.; Rosenberg, John M.; Grabe, Michael

    2014-01-01

    Sodium-glucose transporters (SGLTs) facilitate the movement of water across the cell membrane, playing a central role in cellular homeostasis. Here, we present a detailed analysis of the mechanism of water permeation through the inward-facing state of vSGLT based on nearly 10 μs of molecular dynamics simulations. These simulations reveal the transient formation of a continuous water channel through the transporter that permits water to permeate the protein. Trajectories in which spontaneous release of galactose is observed, as well as those in which galactose remains in the binding site, show that the permeation rate, although modulated by substrate occupancy, is not tightly coupled to substrate release. Using a, to our knowledge, novel channel-detection algorithm, we identify the key residues that control water flow through the transporter and show that solvent gating is regulated by side-chain motions in a small number of residues on the extracellular face. A sequence alignment reveals the presence of two insertion sites in mammalian SGLTs that flank these outer-gate residues. We hypothesize that the absence of these sites in vSGLT may account for the high water permeability values for vSGLT determined via simulation compared to the lower experimental estimates for mammalian SGLT1. PMID:24655503

  19. External forces influence the elastic coupling effects during cargo transport by molecular motors.

    PubMed

    Berger, Florian; Keller, Corina; Klumpp, Stefan; Lipowsky, Reinhard

    2015-02-01

    Cellular transport is achieved by the cooperative action of molecular motors which are elastically linked to a common cargo. When the motors pull on the cargo at the same time, they experience fluctuating elastic strain forces induced by the stepping of the other motors. These elastic coupling forces can influence the motors' stepping and unbinding behavior and thereby the ability to transport cargos. Based on a generic single motor description, we introduce a framework that explains the response of two identical molecular motors to a constant external force. In particular, we relate the single motor parameters, the coupling strength and the external load force to the dynamics of the motor pair. We derive four distinct transport regimes and determine how the crossover lines between the regimes depend on the load force. Our description of the overall cargo dynamics takes into account relaxational displacements of the cargo caused by the unbinding of one motor. For large forces and weak elastic coupling these back-shifts dominate the displacements. To develop an intuitive understanding about motor cooperativity during cargo transport, we introduce a time scale for load sharing. This time scale allows us to predict how the regulation of single motor parameters influences the cooperativity. As an example, we show that up-regulating the single motor processivity enhances load sharing of the motor pair.

  20. Transport of quantum excitations coupled to spatially extended nonlinear many-body systems

    NASA Astrophysics Data System (ADS)

    Iubini, Stefano; Boada, Octavi; Omar, Yasser; Piazza, Francesco

    2015-11-01

    The role of noise in the transport properties of quantum excitations is a topic of great importance in many fields, from organic semiconductors for technological applications to light-harvesting complexes in photosynthesis. In this paper we study a semi-classical model where a tight-binding Hamiltonian is fully coupled to an underlying spatially extended nonlinear chain of atoms. We show that the transport properties of a quantum excitation are subtly modulated by (i) the specific type (local versus non-local) of exciton-phonon coupling and by (ii) nonlinear effects of the underlying lattice. We report a non-monotonic dependence of the exciton diffusion coefficient on temperature, in agreement with earlier predictions, as a direct consequence of the lattice-induced fluctuations in the hopping rates due to long-wavelength vibrational modes. A standard measure of transport efficiency confirms that both nonlinearity in the underlying lattice and off-diagonal exciton-phonon coupling promote transport efficiency at high temperatures, preventing the Zeno-like quench observed in other models lacking an explicit noise-providing dynamical system.

  1. Transport and sorption of volatile organic compounds and water vapor in porous media

    SciTech Connect

    Lin, Tsair-Fuh

    1995-07-01

    To gain insight on the controlling mechanisms for VOC transport in porous media, the relations among sorbent properties, sorption equilibrium and intraparticle diffusion processes were studied at the level of individual sorbent particles and laboratory columns for soil and activated carbon systems. Transport and sorption of VOCs and water vapor were first elucidated within individual dry soil mineral grains. Soil properties, sorption capacity, and sorption rates were measured for 3 test soils; results suggest that the soil grains are porous, while the sorption isotherms are nonlinear and adsorption-desorption rates are slow and asymmetric. An intragranular pore diffusion model coupled with the nonlinear Freundlich isotherm was developed to describe the sorption kinetic curves. Transport of benzene and water vapor within peat was studied; partitioning and sorption kinetics were determined with an electrobalance. A dual diffusion model was developed. Transport of benzene in dry and moist soil columns was studied, followed by gaseous transport and sorption in activated carbon. The pore diffusion model provides good fits to sorption kinetics for VOCs to soil and VOC to granular activated carbon and activated carbon fibers. Results of this research indicate that: Intraparticle diffusion along with a nonlinea sorption isotherm are responsible for the slow, asymmetric sorption-desorption. Diffusion models are able to describe results for soil and activated carbon systems; when combined with mass transfer equations, they predict column breakthrough curves for several systems. Although the conditions are simplified, the mechanisms should provide insight on complex systems involving transport and sorption of vapors in porous media.

  2. Experimental and modeling analysis of coupled non-Fickian transport and sorption in natural soils.

    PubMed

    Rubin, Shira; Dror, Ishai; Berkowitz, Brian

    2012-05-01

    We present experimental breakthrough curve (BTC) data and a modeling investigation of conservative and sorbing tracer transport in natural soils. By analyzing the data using the continuous time random walk (CTRW) model, we probe the traditional approach of using conservative tracer model parameters as a basis for quantifying the transport of sorbing solutes in the same domain when non-Fickian transport is present. Many known contaminants in groundwater are sorbed to the host solid porous medium, to varying extents, while being transported; this enhances the long tailing of BTCs which often already occurs because of the inherent non-Fickian nature of the transport. The CTRW framework has been shown to account very well for non-Fickian conservative (nonsorbing) transport. Here, we examine two BTC data sets in laboratory columns packed with natural soils; the first (previously analyzed by Mao and Ren (2004)) comprises transport of (conservative) bromide and (sorbing) atrazine tracers, while the second presents new data with bromide and tribromoneopentyl alcohol (TBNPA), a key flame retardant, as a sorbing solute. TBNPA has received little attention in the past, and is shown to be sorbed onto Bet Dagan soil in a nonlinear manner. We find that the transport behavior of bromide is non-Fickian in all cases, which is caused by the heterogeneity of the soil. Comparative model analysis of the non-Fickian BTCs of the conservative, and sorbing tracers and examination of the fitting parameters, exemplify the coupling between transport and adsorption/desorption processes. The difference in transport parameters used to match the conservative and sorbing data sets shows that conservative tracer parameters (average velocity and dispersion coefficient) are not valid for the transport of reactive tracers.

  3. Experimental and modeling analysis of coupled non-Fickian transport and sorption in natural soils

    NASA Astrophysics Data System (ADS)

    Rubin, Shira; Dror, Ishai; Berkowitz, Brian

    2012-05-01

    We present experimental breakthrough curve (BTC) data and a modeling investigation of conservative and sorbing tracer transport in natural soils. By analyzing the data using the continuous time random walk (CTRW) model, we probe the traditional approach of using conservative tracer model parameters as a basis for quantifying the transport of sorbing solutes in the same domain when non-Fickian transport is present. Many known contaminants in groundwater are sorbed to the host solid porous medium, to varying extents, while being transported; this enhances the long tailing of BTCs which often already occurs because of the inherent non-Fickian nature of the transport. The CTRW framework has been shown to account very well for non-Fickian conservative (nonsorbing) transport. Here, we examine two BTC data sets in laboratory columns packed with natural soils; the first (previously analyzed by Mao and Ren (2004)) comprises transport of (conservative) bromide and (sorbing) atrazine tracers, while the second presents new data with bromide and tribromoneopentyl alcohol (TBNPA), a key flame retardant, as a sorbing solute. TBNPA has received little attention in the past, and is shown to be sorbed onto Bet Dagan soil in a nonlinear manner. We find that the transport behavior of bromide is non-Fickian in all cases, which is caused by the heterogeneity of the soil. Comparative model analysis of the non-Fickian BTCs of the conservative, and sorbing tracers and examination of the fitting parameters, exemplify the coupling between transport and adsorption/desorption processes. The difference in transport parameters used to match the conservative and sorbing data sets shows that conservative tracer parameters (average velocity and dispersion coefficient) are not valid for the transport of reactive tracers.

  4. Experimental and modeling analysis of coupled non-Fickian transport and sorption in natural soils

    NASA Astrophysics Data System (ADS)

    Rubin, S.; Berkowitz, B.

    2011-12-01

    We present experimental breakthrough curve (BTC) data and a modeling investigation of conservative and sorbing tracer transport in natural soils. By analyzing the data using the continuous time random walk (CTRW) model, we probe the traditional approach of using conservative tracer model parameters as a basis for quantifying the transport of sorbing solutes in the same domain. Many known contaminants in groundwater are sorbed to the host solid porous medium, to varying extents, while being transported; this enhances the long tailing of BTCs which already arise because of the inherent non-Fickian nature of the transport. The CTRW framework has been shown to account very well for non-Fickian conservative (nonsorbing) transport. Here, we examine two BTC data sets in laboratory columns packed with natural soils; the first (previously published) comprises transport of (conservative) bromide and (sorbing) atrazine tracers, while the second comprises new data with bromide and tribromoneopentyl alcohol (TBNPA), a common flame retardant, as a sorbing solute. We find that the transport behavior of bromide is non-Fickian in all cases, which is caused by the heterogeneity of the soil. Analysis of the relation between the non-Fickian transport of the conservative and sorbing tracers demonstrates the coupling between transport and adsorption/desorption, and the result that transport parameters (average velocity and dispersion coefficient) calibrated for the conservative tracer parameters are not applicable to the transport of reactive tracers. Our analyses further confirm the relevance and applicability of CTRW theory to the case of laboratory-scale observations of sorbing solutes.

  5. Effect of aldosterone on the coupling between H+ transport and glucose oxidation.

    PubMed

    Al-Awqati, Q

    1977-12-01

    The mode of action of aldosterone on the energetics of H+ transport in the turtle bladder was examined with the rate of glucose oxidation as an index of the metabolic activity of the epithelium (we show that H+ transport is not coupled to fatty acid oxidation). Within 6 h of addition of aldosterone H+, transport increased; so did glucose oxidation. The amount of H+ transport per mole of 14CO2 produced from glucose oxidation was 15.6 eq-mol-1 in the control hemi-bladder, while in the aldosterone-treated bladder it was 13.6, delta = 2.0+/-4.0 (n = 6). However, in bladders exposed to aldosterone for 20 h, the relation of transport to glucose oxidation was significantly altered: control 10.8, aldosterone 16.4, delta = 4.5+/-2.5, P less than 0.02, n = 7. The slope of H+ transport on the applied electrochemical gradient was steeper during both short- and long-term incubations. However, the maximum gradient necessary to nullify the net rate of secretion was unaltered in both experiments. Evidence is presented that aldosterone does not alter the passive backflux into the cell. In five additional experiments where aldosterone produced no significant stimulation of H+ transport, no change was noted in any of the metabolic or transport characteristics measured, suggesting that the alterations discussed above are dependent on the stimulation of H+ transport by the hormone. These results, along with some thermodynamic considerations, suggest that the effect of aldosterone is primarily exerted on the transport process rather than on metabolism. Further, it appears that prolonged stimulation of transport work leads to secondary alterations in the metabolic pathways reminiscent of the changes that occur in skeletal muscles of athletes undergoing physical conditioning.

  6. Experimental validation of GADRAS's coupled neutron-photon inverse radiation transport solver.

    SciTech Connect

    Mattingly, John K.; Mitchell, Dean James; Harding, Lee T.

    2010-08-01

    Sandia National Laboratories has developed an inverse radiation transport solver that applies nonlinear regression to coupled neutron-photon deterministic transport models. The inverse solver uses nonlinear regression to fit a radiation transport model to gamma spectrometry and neutron multiplicity counting measurements. The subject of this paper is the experimental validation of that solver. This paper describes a series of experiments conducted with a 4.5 kg sphere of {alpha}-phase, weapons-grade plutonium. The source was measured bare and reflected by high-density polyethylene (HDPE) spherical shells with total thicknesses between 1.27 and 15.24 cm. Neutron and photon emissions from the source were measured using three instruments: a gross neutron counter, a portable neutron multiplicity counter, and a high-resolution gamma spectrometer. These measurements were used as input to the inverse radiation transport solver to evaluate the solver's ability to correctly infer the configuration of the source from its measured radiation signatures.

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Liquid water transport in fuel cell gas diffusion layers

    NASA Astrophysics Data System (ADS)

    Bazylak, Aimy Ming Jii

    Liquid water management has a major impact on the performance and durability of the polymer electrolyte membrane fuel cell (PEMFC). The gas diffusion layer (GDL) of a PEMFC provides pathways for mass, heat, and electronic transport to and from the catalyst layers and bipolar plates. When the GDL becomes flooded with liquid water, the PEMFC undergoes mass transport losses that can lead to decreased performance and durability. The work presented in this thesis includes contributions that provide insight into liquid water transport behaviour in and on the surface of the GDL, as well as insight into how future GDLs could be designed to enhance water management. The effects of compression on liquid water transport in the GDL and on the microstructure of the GDL are presented. It was found that compressed regions of the GDL provided preferential locations for water breakthrough, while scanning electron microscopy (SEM) imaging revealed irreversible damage to the GDL due to compression at typical fuel cell assembly pressures. The dynamic behaviour of droplet emergence and detachment in a simulated gas flow channel are also presented. It was found that on an initially dry and hydrophobic GDL, small droplets emerged and detached quickly from the GDL surface. However, over time, this water transport regime transitioned into that of slug formation and channel flooding. It was observed that after being exposed to a saturated environment, the GDL surface became increasingly prone to droplet pinning, which ultimately hindered droplet detachment and encouraged slug formation. A pore network model featuring invasion percolation with trapping was employed to evaluate the breakthrough pattern predictions of designed porous media. These designed pore networks consisted of randomized porous media with applied diagonal and radial gradients. Experimental microfluidic pore networks provided validation for the designed networks. Diagonal biasing provided a means of directing water

  9. Electrical coupling between the human serotonin transporter and voltage-gated Ca(2+) channels.

    PubMed

    Ruchala, Iwona; Cabra, Vanessa; Solis, Ernesto; Glennon, Richard A; De Felice, Louis J; Eltit, Jose M

    2014-07-01

    Monoamine transporters have been implicated in dopamine or serotonin release in response to abused drugs such as methamphetamine or ecstasy (MDMA). In addition, monoamine transporters show substrate-induced inward currents that may modulate excitability and Ca(2+) mobilization, which could also contribute to neurotransmitter release. How monoamine transporters modulate Ca(2+) permeability is currently unknown. We investigate the functional interaction between the human serotonin transporter (hSERT) and voltage-gated Ca(2+) channels (CaV). We introduce an excitable expression system consisting of cultured muscle cells genetically engineered to express hSERT. Both 5HT and S(+)MDMA depolarize these cells and activate the excitation-contraction (EC)-coupling mechanism. However, hSERT substrates fail to activate EC-coupling in CaV1.1-null muscle cells, thus implicating Ca(2+) channels. CaV1.3 and CaV2.2 channels are natively expressed in neurons. When these channels are co-expressed with hSERT in HEK293T cells, only cells expressing the lower-threshold L-type CaV1.3 channel show Ca(2+) transients evoked by 5HT or S(+)MDMA. In addition, the electrical coupling between hSERT and CaV1.3 takes place at physiological 5HT concentrations. The electrical coupling between monoamine neurotransmitter transporters and Ca(2+) channels such as CaV1.3 is a novel mechanism by which endogenous substrates (neurotransmitters) or exogenous substrates (like ecstasy) could modulate Ca(2+)-driven signals in excitable cells. PMID:24854234

  10. Trends and transport of water vapour in the middle atmosphere

    NASA Astrophysics Data System (ADS)

    Urban, Joachim

    2012-07-01

    J. Urban with data contributions from the SAGE, HALOE, Odin, MIPAS, ACE, MLS, and SABER teams The evolution and spatio-temporal variability of water vapour in the tropical tropopause region, stratosphere, and mesosphere is analyzed using "historical" (SAGE-II, UARS/HALOE) and "recent" (Odin/SMR, TIMED/SABER, ENVISAT/MIPAS, ACE/FTS, Aura/MLS) satellite limb measurements. Water vapour mixing ratios in the tropical lower stratosphere are correlated with changes of the very variable tropical tropopause cold-point temperatures and the water vapour entry signal is further modulated and altered by transport and mixing of air masses. A water vapour signal originating and ascending in the tropical tropopause region can within certain limits be followed through the stratosphere and mesosphere allowing us for example to test consistency with "age-of-air" estimates and present understanding of poleward transport in this atmospheric region.

  11. Water and Molecular Transport across Nanopores in Monolayer Graphene Membranes

    NASA Astrophysics Data System (ADS)

    Jang, Doojoon; O'Hern, Sean; Kidambi, Piran; Boutilier, Michael; Song, Yi; Idrobo, Juan-Carlos; Kong, Jing; Laoui, Tahar; Karnik, Rohit

    2015-11-01

    Graphene's atomic thickness and high tensile strength allow it to outstand as backbone material for next-generation high flux separation membrane. Molecular dynamics simulations predicted that a single-layer graphene membrane could exhibit high permeability and selectivity for water over ions/molecules, qualifying as novel water desalination membranes. However, experimental investigation of water and molecular transport across graphene nanopores had remained barely explored due to the presence of intrinsic defects and tears in graphene. We introduce two-step methods to seal leakage across centimeter scale single-layer graphene membranes create sub-nanometer pores using ion irradiation and oxidative etching. Pore creation parameters were varied to explore the effects of created pore structures on water and molecular transport driven by forward osmosis. The results demonstrate the potential of nanoporous graphene as a reliable platform for high flux nanofiltration membranes.

  12. Well-to-Wheels Water Consumption: Tracking the Virtual Flow of Water into Transportation

    NASA Astrophysics Data System (ADS)

    Lampert, D. J.; Elgowainy, A.; Hao, C.

    2015-12-01

    Water and energy resources are fundamental to life on Earth and essential for the production of consumer goods and services in the economy. Energy and water resources are heavily interdependent—energy production consumes water, while water treatment and distribution consume energy. One example of this so-called energy-water nexus is the consumption of water associated with the production of transportation fuels. The Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation (GREET) model is an analytical tool that can be used to compare the environmental impacts of different transportation fuels on a consistent basis. In this presentation, the expansion of GREET to perform life cycle water accounting or the "virtual flow" of water into transportation and other energy sectors and the associated implications will be discussed. The results indicate that increased usage of alternative fuels may increase freshwater resource consumption. The increased water consumption must be weighed against the benefits of decreased greenhouse gas and fossil energy consumption. Our analysis highlights the importance of regionality, co-product allocation, and consistent system boundaries when comparing the water intensity of alternative transportation fuel production pathways such as ethanol, biodiesel, compressed natural gas, hydrogen, and electricity with conventional petroleum-based fuels such as diesel and gasoline.

  13. Concerted orientation induced unidirectional water transport through nanochannels.

    PubMed

    Wan, Rongzheng; Lu, Hangjun; Li, Jinyuan; Bao, Jingdong; Hu, Jun; Fang, Haiping

    2009-11-14

    The dynamics of water inside nanochannels is of great importance for biological activities as well as for the design of molecular sensors, devices, and machines, particularly for sea water desalination. When confined in specially sized nanochannels, water molecules form a single-file structure with concerted dipole orientations, which collectively flip between the directions along and against the nanotube axis. In this paper, by using molecular dynamics simulations, we observed a net flux along the dipole-orientation without any application of an external electric field or external pressure difference during the time period of the particular concerted dipole orientations of the molecules along or against the nanotube axis. We found that this unique special-directional water transportation resulted from the asymmetric potential of water-water interaction along the nanochannel, which originated from the concerted dipole orientation of the water molecules that breaks the symmetry of water orientation distribution along the channel within a finite time period. This finding suggests a new mechanism for achieving high-flux water transportation, which may be useful for nanotechnology and biological applications.

  14. Heat and water transport in a polymer electrolyte fuel cell electrode

    SciTech Connect

    Mukherjee, Partha P; Mukundan, Rangachary; Borup, Rod L; Ranjan, Devesh

    2010-01-01

    In the present scenario of a global initiative toward a sustainable energy future, the polymer electrolyte fuel cell (PEFC) has emerged as one of the most promising alternative energy conversion devices for various applications. Despite tremendous progress in recent years, a pivotal performance limitation in the PEFC comes from liquid water transport and the resulting flooding phenomena. Liquid water blocks the open pore space in the electrode and the fibrous diffusion layer leading to hindered oxygen transport. The electrode is also the only component in the entire PEFC sandwich which produces waste heat from the electrochemical reaction. The cathode electrode, being the host to several competing transport mechanisms, plays a crucial role in the overall PEFC performance limitation. In this work, an electrode model is presented in order to elucidate the coupled heat and water transport mechanisms. Two scenarios are specifically considered: (1) conventional, Nafion{reg_sign} impregnated, three-phase electrode with the hydrated polymeric membrane phase as the conveyer of protons where local electro-neutrality prevails; and (2) ultra-thin, two-phase, nano-structured electrode without the presence of ionomeric phase where charge accumulation due to electro-statics in the vicinity of the membrane-CL interface becomes important. The electrode model includes a physical description of heat and water balance along with electrochemical performance analysis in order to study the influence of electro-statics/electro-migration and phase change on the PEFC electrode performance.

  15. Renewable Water: Direct Contact Membrane Distillation Coupled With Solar Ponds

    NASA Astrophysics Data System (ADS)

    Suarez, F. I.; Tyler, S. W.; Childress, A. E.

    2010-12-01

    The exponential population growth and the accelerated increase in the standard of living have increased significantly the global consumption of two precious resources: water and energy. These resources are intrinsically linked and are required to allow a high quality of human life. With sufficient energy, water may be harvested from aquifers, treated for potable reuse, or desalinated from brackish and seawater supplies. Even though the costs of desalination have declined significantly, traditional desalination systems still require large quantities of energy, typically from fossil fuels that will not allow these systems to produce water in a sustainable way. Recent advances in direct contact membrane distillation can take advantage of low-quality or renewable heat to desalinate brackish water, seawater or wastewater. Direct contact membrane distillation operates at low pressures and can use small temperature differences between the feed and permeate water to achieve a significant freshwater production. Therefore, a much broader selection of energy sources can be considered to drive thermal desalination. A promising method for providing renewable source of heat for direct contact membrane distillation is a solar pond, which is an artificially stratified water body that captures solar radiation and stores it as thermal energy at the bottom of the pond. In this work, a direct contact membrane distillation/solar pond coupled system is modeled and tested using a laboratory-scale system. Freshwater production rates on the order of 2 L day-1 per m2 of solar pond (1 L hr-1 per m2 of membrane area) can easily be achieved with minimal operating costs and under low pressures. While these rates are modest, they are six times larger than those produced by other solar pond-powered desalination systems - and they are likely to be increased if heat losses in the laboratory-scale system are reduced. Even more, this system operates at much lower costs than traditional desalination

  16. Transport through a quantum dot spin-orbit coupled to an impurity site

    NASA Astrophysics Data System (ADS)

    Giavaras, G.

    2016-09-01

    The presence of impurity sites in the neighboring area of quantum dot systems has been inferred in various experiments. The impurity sites can be strongly coupled to the dots inducing additional transport channels and lifting the current blockade. Here, we study the current through a quantum dot coupled to an impurity site via spin-orbit interaction. We show how the current in a magnetic field can reveal the dot-impurity interaction and find regimes where the spin-orbit interaction increases the current by a few orders of magnitude.

  17. Evidence for a Revised Ion/Substrate Coupling Stoichiometry of GABA Transporters.

    PubMed

    Willford, Samantha L; Anderson, Cynthia M; Spencer, Shelly R; Eskandari, Sepehr

    2015-08-01

    Plasma membrane γ-aminobutyric acid (GABA) transporters (GATs) are electrogenic transport proteins that couple the cotranslocation of Na(+), Cl(-), and GABA across the plasma membrane of neurons and glia. A fundamental property of the transporter that determines its ability to concentrate GABA in cells and, hence, regulate synaptic and extra-synaptic GABA concentrations, is the ion/substrate coupling stoichiometry. Here, we scrutinized the currently accepted 2 Na(+):1 Cl(-):1 GABA stoichiometry because it is inconsistent with the measured net charge translocated per co-substrate (Na(+), Cl(-), and GABA). We expressed GAT1 and GAT3 in Xenopus laevis oocytes and utilized thermodynamic and uptake under voltage-clamp measurements to determine the stoichiometry of the GABA transporters. Voltage-clamped GAT1-expressing oocytes were internally loaded with GABA, and the reversal potential (V rev) of the transporter-mediated current was recorded at different external concentrations of Na(+), Cl(-), or GABA. The shifts in V rev for a tenfold change in the external Na(+), Cl(-), and GABA concentration were 84 ± 4, 30 ± 1, and 29 ± 1 mV, respectively. To determine the net charge translocated per Na(+), Cl(-), and GABA, we measured substrate fluxes under voltage clamp in cells expressing GAT1 or GAT3. Charge flux to substrate flux ratios were 0.7 ± 0.1 charge/Na(+), 2.0 ± 0.2 charges/Cl(-), and 2.1 ± 0.1 charges/GABA. Altogether, our results strongly suggest a 3 Na(+):1 Cl(-):1 GABA coupling stoichiometry for the GABA transporters. The revised stoichiometry has important implications for understanding the contribution of GATs to GABAergic signaling in health and disease.

  18. Role of water states on water uptake and proton transport in Nafion using molecular simulations and bimodal network

    SciTech Connect

    Hwang, Gi Suk; Kaviany, Massoud; Gostick, Jeffrey T.; Kientiz, Brian; Weber, Adam Z.; Kim, Moo Hwan

    2011-04-07

    In this paper, using molecular simulations and a bimodal-domain network, the role of water state on Nafion water uptake and water and proton transport is investigated. Although the smaller domains provide moderate transport pathways, their effectiveness remains low due to strong, resistive water molecules/domain surface interactions. Finally, the water occupancy of the larger domains yields bulk-like water, and causes the observed transition in the water uptake and significant increases in transport properties.

  19. Pedestal Fueling Simulations with a Coupled Kinetic-kinetic Plasma-neutral Transport Code

    SciTech Connect

    D.P. Stotler, C.S. Chang, S.H. Ku, J. Lang and G.Y. Park

    2012-08-29

    A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

  20. Transport properties of coupled one-dimensional interacting electron systems with impurities

    NASA Astrophysics Data System (ADS)

    Kimura, Takashi; Kuroki, Kazuhiko; Aoki, Hideo

    1995-05-01

    We consider two one-dimensional interacting electron systems that are coupled via interchain tunneling to calculate transport properties in the presence of impurities or a single barrier by using the bosonization formalisms for the non-Luttinger-liquid phases on the phase diagram obtained by Fabrizio [Phys. Rev. B 48, 15 838 (1993)]. We find for the weak- and strong-interaction phases, where the superconducting correlation dominates in the ground state, that the interchain transfer enhances the conductivity and the Anderson localization is suppressed. This shows that multichain systems can have unique transport properties.

  1. Numerical modelling of convection dominated transport coupled with density driven flow in porous media

    NASA Astrophysics Data System (ADS)

    Frolkovič, Peter; De Schepper, Hennie

    In this paper, we present a numerical model for a problem of coupled flow and transport in porous media. We use a barycentre based finite volume method (FVM), which, in the case of convection dominated transport, is combined with suitable upwind methods, in order to avoid numerical instabilities. We present some relevant and new numerical results for the Elder problem, which offer a better understanding of mutually non-compatible results in other papers, by showing the dependence of the recirculating patterns on the level of grid refinement and on the numerical scheme, as well as on (numerical) perturbations.

  2. Quantum switch for single-photon transport in a coupled superconducting transmission-line-resonator array

    SciTech Connect

    Liao Jieqiao; Sun, C. P.; Huang Jinfeng; Kuang Leman; Liu Yuxi

    2009-07-15

    We propose and study an approach to realize quantum switch for single-photon transport in a coupled superconducting transmission-line-resonator (TLR) array with one controllable hopping interaction. We find that the single photon with arbitrary wave vector can transport in a controllable way in this system. We also study how to realize controllable hopping interaction between two TLRs via a Cooper-pair box (CPB). When the frequency of the CPB is largely detuned from those of the two TLRs, the variables of the CPB can be adiabatically eliminated and thus a controllable interaction between two TLRs can be obtained.

  3. Energy Conservation Tests of a Coupled Kinetic-kinetic Plasma-neutral Transport Code

    SciTech Connect

    Stotler, D. P.; Chang, C. S.; Ku, S. H.; Lang, J.; Park, G.

    2012-08-29

    A Monte Carlo neutral transport routine, based on DEGAS2, has been coupled to the guiding center ion-electron-neutral neoclassical PIC code XGC0 to provide a realistic treatment of neutral atoms and molecules in the tokamak edge plasma. The DEGAS2 routine allows detailed atomic physics and plasma-material interaction processes to be incorporated into these simulations. The spatial pro le of the neutral particle source used in the DEGAS2 routine is determined from the uxes of XGC0 ions to the material surfaces. The kinetic-kinetic plasma-neutral transport capability is demonstrated with example pedestal fueling simulations.

  4. Eolian transport of geogenic hexavalent chromium to ground water

    USGS Publications Warehouse

    Wood, W.W.; Clark, D.; Imes, J.L.; Councell, T.B.

    2010-01-01

    A conceptual model of eolian transport is proposed to address the widely distributed, high concentrations of hexavalent chromium (Cr+6) observed in ground water in the Emirate of Abu Dhabi, United Arab Emirates. Concentrations (30 to more than 1000 μg/L Cr+6) extend over thousands of square kilometers of ground water systems. It is hypothesized that the Cr is derived from weathering of chromium-rich pyroxenes and olivines present in ophiolite sequence of the adjacent Oman (Hajar) Mountains. Cr+3 in the minerals is oxidized to Cr+6 by reduction of manganese and is subsequently sorbed on iron and manganese oxide coatings of particles. When the surfaces of these particles are abraded in this arid environment, they release fine, micrometer-sized, coated particles that are easily transported over large distances by wind and subsequently deposited on the surface. During ground water recharge events, the readily soluble Cr+6 is mobilized by rain water and transported by advective flow into the underlying aquifer. Chromium analyses of ground water, rain, dust, and surface (soil) deposits are consistent with this model, as are electron probe analyses of clasts derived from the eroding Oman ophiolite sequence. Ground water recharge flux is proposed to exercise some control over Cr+6 concentration in the aquifer.

  5. CFD Model of Water Droplet Transport for ISS Hygiene Activity

    NASA Technical Reports Server (NTRS)

    Son, Chang H.

    2011-01-01

    The goal of the study is to assess the impacts of free water propagation in the Waste and Hygiene Compartment (WHC). Free water can be generated inside the WHC in small quantities due to crew hygiene activity. To mitigate potential impact of free water in Node 3 cabin the WHC doorway is enclosed by a waterproof bump-out, Kabin, with openings at the top and bottom. At the overhead side of the rack, there is a screen that prevents large drops of water from exiting. However, as the avionics fan in the WHC causes airflow toward the deck side of the rack, small quantities of free water may exit at the bottom of the Kabin. A Computational Fluid Dynamics (CFD) analysis of Node 3 cabin airflow made possible to identify the paths of water transport. The Node 3 airflow was computed for several ventilation scenarios. To simulate the droplet transport the Lagrangian discrete phase approach was used. Various initial droplet distributions were considered in the study. The droplet diameter was varied in the range of 2-20 mm. The results of the computations showed that most of the drops fall to the rack surface not far from the WHC curtain. The probability of the droplet transport to the adjacent rack surface with electronic equipment was predicted.

  6. Experimental validation of a coupled neutron-photon inverse radiation transport solver.

    SciTech Connect

    Mattingly, John K.; Harding, Lee; Mitchell, Dean James

    2010-03-01

    Forward radiation transport is the problem of calculating the radiation field given a description of the radiation source and transport medium. In contrast, inverse transport is the problem of inferring the configuration of the radiation source and transport medium from measurements of the radiation field. As such, the identification and characterization of special nuclear materials (SNM) is a problem of inverse radiation transport, and numerous techniques to solve this problem have been previously developed. The authors have developed a solver based on nonlinear regression applied to deterministic coupled neutron-photon transport calculations. The subject of this paper is the experimental validation of that solver. This paper describes a series of experiments conducted with a 4.5-kg sphere of alpha-phase, weapons-grade plutonium. The source was measured in six different configurations: bare, and reflected by high-density polyethylene (HDPE) spherical shells with total thicknesses of 1.27, 2.54, 3.81, 7.62, and 15.24 cm. Neutron and photon emissions from the source were measured using three instruments: a gross neutron counter, a portable neutron multiplicity counter, and a high-resolution gamma spectrometer. These measurements were used as input to the inverse radiation transport solver to characterize the solver's ability to correctly infer the configuration of the source from its measured signatures.

  7. Investigation of Hurricane Ivan Using the Three-Way Coupled Ocean-Atmosphere-Wave Sediment Transport (COAWST) Model

    NASA Astrophysics Data System (ADS)

    Zambon, J. B.; He, R.; Warner, J. C.; Armstrong, B. N.

    2010-12-01

    We utilized the newly developed Coupled Ocean-Atmosphere-Wave Sediment Transport (COAWST) modeling system to understand the dynamic couplings of the ocean, atmosphere, and wave during Hurricane Ivan (2004). The COAWST system consists of the Weather Research and Forecasting (WRF) atmospheric model, the Regional Ocean Modeling System (ROMS) ocean model, and the Simulating WAves Nearshore (SWAN) wave model. COAWST utilizes the Model Coupling Toolkit (MCT) to exchange fields of sea surface temperature, ocean currents, water levels, bathymetry, wave heights, wave lengths, wave periods, bottom orbital velocities, and atmosphere radiation fluxes, winds, atmospheric pressure, relative humidity, precipitation, and cloud cover between the models. Data field exchanges are regridded using sparse matrix interpolation with weights from the Spherical Coordinate Remapping and Interpolation Package (SCRIP). The passage of Hurricane Ivan (2004) across the Gulf of Mexico provides a realistic, but extreme scenario in which a number of important dynamical interactions between the tropical cyclone (TC) and ocean are present. These interactions are examined by using several different sea state conditions and enabling or disabling features of both uncoupled and coupled models. Improvement is sought in initial conditions that are based on a coarse, half-degree GFS operational analysis resulting in a TC initialized with a weak intensity. The latest techniques in variational data assimilation and model ensembles are used to improve the gap in initial intensity. Hurricane Ivan’s simulated track and intensity, its effect on the 3-dimensional ocean states, and comparisons with in-situ observations will be presented. We find that using a coupled numerical model results in accurate representation of the three-dimensional ocean, atmosphere, and wave environments. Examining this coupling is critical for TC hindcast and forecast applications of the coastal environment.

  8. A turbulent transport network model in MULTIFLUX coupled with TOUGH2

    SciTech Connect

    Danko, G.; Bahrami, D.; Birkholzer, J.T.

    2011-02-15

    A new numerical method is described for the fully iterated, conjugate solution of two discrete submodels, involving (a) a transport network model for heat, moisture, and airflows in a high-permeability, air-filled cavity; and (b) a variably saturated fractured porous medium. The transport network submodel is an integrated-parameter, computational fluid dynamics solver, describing the thermal-hydrologic transport processes in the flow channel system of the cavity with laminar or turbulent flow and convective heat and mass transport, using MULTIFLUX. The porous medium submodel, using TOUGH2, is a solver for the heat and mass transport in the fractured rock mass. The new model solution extends the application fields of TOUGH2 by integrating it with turbulent flow and transport in a discrete flow network system. We present demonstrational results for a nuclear waste repository application at Yucca Mountain with the most realistic model assumptions and input parameters including the geometrical layout of the nuclear spent fuel and waste with variable heat load for the individual containers. The MULTIFLUX and TOUGH2 model elements are fully iterated, applying a programmed reprocessing of the Numerical Transport Code Functionalization model-element in an automated Outside Balance Iteration loop. The natural, convective airflow field and the heat and mass transport in a representative emplacement drift during postclosure are explicitly solved in the new model. The results demonstrate that the direction and magnitude of the air circulation patterns and all transport modes are strongly affected by the heat and moisture transport processes in the surrounding rock, justifying the need for a coupled, fully iterated model solution such as the one presented in the paper.

  9. Water Transport in Trees--An Artificial Laboratory Tree

    ERIC Educational Resources Information Center

    Susman, K.; Razpet, N.; Cepic, M.

    2011-01-01

    Water transport in tall trees is an everyday phenomenon, seldom noticed and not completely understood even by scientists. As a topic of current research in plant physiology it has several advantages for presentation within school physics lectures: it is interdisciplinary and clearly shows the connection between physics and biology; the…

  10. Pupils' Response to a Model for Water Transport.

    ERIC Educational Resources Information Center

    Johnstone, A. H.; Mahmoud, N. A.

    1981-01-01

    Described is a model, based on the physical sciences, designed to teach secondary students about water transport through the use of an animated film. Pupils (N=440) taught by this method developed a self-consistent, although reduced, picture and understanding of osmosis. (Author/DC)

  11. Classroom Techniques to Illustrate Water Transport in Plants

    ERIC Educational Resources Information Center

    Lakrim, Mohamed

    2013-01-01

    The transport of water in plants is among the most difficult and challenging concepts to explain to students. It is even more difficult for students enrolled in an introductory general biology course. An easy approach is needed to demonstrate this complex concept. I describe visual and pedagogical examples that can be performed quickly and easily…

  12. Transient analysis of water transport in PEM fuel cells

    NASA Astrophysics Data System (ADS)

    Yan, Wei-Mon; Chu, Hsin-Sen; Chen, Jian-Yao; Soong, Chyi-Yeou; Chen, Falin

    This paper theoretically studies the water transport phenomena in PEM fuel cells, mainly investigating the transient behavior in the gas diffusion layer (GDL), catalyst layer (CL) and proton exchange membrane (PEM). In the PEM, both diffusion and electro-osmosis processes are considered, while in the GDL and CL, only diffusion process is taken into account. The process of water uptake is employed to account for the water transport at the interface between the PEM and CL. The results indicate that the water content in the PEM and the time for reaching the steady state in the start-up process are influenced by the humidification constant, k, the humidification, and the thickness of PEM. The rise of the k increases the water content in the membrane and shortens the time for reaching the steady state. Insufficient humidification causes relatively small water content and long steady time. When the PEM is thinner, the water is more uniformly distributed, the water content gets higher, and the time for reaching the steady state is distinctly shorter.

  13. Exospheric transport restrictions on water ice in lunar polar traps

    NASA Technical Reports Server (NTRS)

    Hodges, R. R., Jr.

    1991-01-01

    There is little doubt that at least 10 exp 17 g of water has accreted on the moon as a result of the reduction of ferric iron at the regolith surface by solar wind protons, the vaporization of chondrites, and perhaps comet impacts. Lacking an efficient escape mechanism, most of this water (or its progeny) is probably on the moon now. If the water were to have migrated to permanently shaded cold traps near the lunar poles, ice deposts with densities greater than 1000 g/sq cm would cover the traps, providing accessible resources. However, exospheric transport considerations suggest that the actual amount of water ice in the cold traps is probably too small to be of practical interest. The alternative is global assimilation of most of the water into the regolith, a process that must account for about 30 micromoles of water per gram of soil.

  14. Coupling lattice Boltzmann and continuum equations for flow and reactive transport in porous media.

    SciTech Connect

    Coon, Ethan; Porter, Mark L.; Kang, Qinjun; Moulton, John D.; Lichtner, Peter C.

    2012-06-18

    In spatially and temporally localized instances, capturing sub-reservoir scale information is necessary. Capturing sub-reservoir scale information everywhere is neither necessary, nor computationally possible. The lattice Boltzmann Method for solving pore-scale systems. At the pore-scale, LBM provides an extremely scalable, efficient way of solving Navier-Stokes equations on complex geometries. Coupling pore-scale and continuum scale systems via domain decomposition. By leveraging the interpolations implied by pore-scale and continuum scale discretizations, overlapping Schwartz domain decomposition is used to ensure continuity of pressure and flux. This approach is demonstrated on a fractured medium, in which Navier-Stokes equations are solved within the fracture while Darcy's equation is solved away from the fracture Coupling reactive transport to pore-scale flow simulators allows hybrid approaches to be extended to solve multi-scale reactive transport.

  15. Linear coupling of alignment with transport in a polymer electrolyte membrane

    NASA Astrophysics Data System (ADS)

    Li, Jing; Park, Jong Keun; Moore, Robert B.; Madsen, Louis A.

    2011-07-01

    Polymer electrolyte membranes (PEMs) selectively transport ions and polar molecules in a robust yet formable solid support. Tailored PEMs allow for devices such as solid-state batteries,‘artificial muscle’ actuators and reverse-osmosis water purifiers. Understanding how PEM structure and morphology relate to mobile species transport presents a challenge for designing next-generation materials. Material length scales from subnanometre to 1 μm (refs , ) influence bulk properties such as ion conductivity and water transport. Here we employ multi-axis pulsed-field-gradient NMR (ref. ) to measure diffusion anisotropy, and 2H NMR spectroscopy and synchrotron small-angle X-ray scattering to probe orientational order as a function of water content and of membrane stretching. Strikingly, transport anisotropy linearly depends on the degree of alignment, signifying that membrane stretching affects neither the nanometre-scale channel dimensions nor the defect structure,causing only domain reorientation. The observed reorientation of anisotropic domains without perturbation of the inherent nematic-like domain character parallels the behaviour of nematic elastomers, promises tailored membrane conduction and potentially allows understanding of tunable shape-memory effects in PEM materials. This quantitative understanding will drive PEM design efforts towardsoptimal membrane transport, thus enabling more efficient polymeric batteries, fuel cells, mechanical actuators and water purification.

  16. Multi-physical model of cation and water transport in ionic polymer-metal composite sensors

    NASA Astrophysics Data System (ADS)

    Zhu, Zicai; Chang, Longfei; Horiuchi, Tetsuya; Takagi, Kentaro; Aabloo, Alvo; Asaka, Kinji

    2016-03-01

    Ion-migration based electrical potential widely exists not only in natural systems but also in ionic polymer materials. We presented a multi-physical model and investigated the transport process of cation and water of ionic polymer-metal composites based on our thorough understanding on the ionic sensing mechanisms in this paper. The whole transport process was depicted by transport equations concerning convection flux under the total pressure gradient, electrical migration by the built-in electrical field, and the inter-coupling effect between cation and water. With numerical analysis, the influence of critical material parameters, the elastic modulus Ewet, the hydraulic permeability coefficient K, the diffusion coefficient of cation dII and water dWW, and the drag coefficient of water ndW, on the distribution of cation and water was investigated. It was obtained how these parameters correlate to the voltage characteristics (both magnitude and response speed) under a step bending. Additionally, it was found that the effective relative dielectric constant ɛr has little influence on the voltage but is positively correlated to the current. With a series of optimized parameters, the predicted voltage agreed with the experimental results well, which validated our model. Based on our physical model, it was suggested that an ionic polymer sensor can benefit from a higher modulus Ewet, a higher coefficient K and a lower coefficient dII, and a higher constant ɛr.

  17. Experimental and Theoretical Investigations of Reaction-Coupled Flow and Transport in Porous Media

    NASA Astrophysics Data System (ADS)

    Kim, J.; Schwartz, F. W.

    2004-12-01

    In some systems, it is possible to observe complex patterns of coupling between fluid and flow and mass transport when reactions involving a solid phase are operative. For example, dissolution and precipitation reactions can change a porous medium's physical properties such as porosity and permeability. These changes influence fluid flow, which affect the concentration of dissolved solids, the composition of solid phases, and the rate and direction of advective transport. Both experimental and modeling studies were conducted to investigate the coupling between flow and transport due to effects of fluid density, dissolution/precipitation reactions, and heterogeneity in medium properties. The complex chemical system is created by pumping a dilute Fe(ClO4)3 solution through a medium created by mixing glass beads and crushed calcite. Fe3+ rapidly hydrolyzes to produce hydroxo complexes and H+. As pH increases through reaction with calcite, a poorly crystallized solid, ferric oxyhydroxide precipitates. Two-dimensional flow tank studies are use to verify a novel modeling approach. In the model, there is full coupling of flow and transport due to permeability changes from dissolution/precipitation reactions. Further, TOUGHREACT is used to study reaction-front dynamics, and how the aqueous phase concentrations depend upon this pattern of evolution. Both the experimental and theoretical results highlight the complexity of coupling in systems with heterogeneous reactions. The important implication of this study is that details of interactions between pore fluid and the porous medium need to be well characterized in order to predict the changing aqueous concentrations.

  18. Benchmark solutions for the galactic heavy-ion transport equations with energy and spatial coupling

    NASA Technical Reports Server (NTRS)

    Ganapol, Barry D.; Townsend, Lawrence W.; Lamkin, Stanley L.; Wilson, John W.

    1991-01-01

    Nontrivial benchmark solutions are developed for the galactic heavy ion transport equations in the straightahead approximation with energy and spatial coupling. Analytical representations of the ion fluxes are obtained for a variety of sources with the assumption that the nuclear interaction parameters are energy independent. The method utilizes an analytical LaPlace transform inversion to yield a closed form representation that is computationally efficient. The flux profiles are then used to predict ion dose profiles, which are important for shield design studies.

  19. Investigation of hurricane Ivan using the coupled ocean-atmosphere-wave-sediment transport (COAWST) model

    USGS Publications Warehouse

    Zambon, Joseph B.; He, Ruoying; Warner, John C.

    2014-01-01

    The coupled ocean–atmosphere–wave–sediment transport (COAWST) model is used to hindcast Hurricane Ivan (2004), an extremely intense tropical cyclone (TC) translating through the Gulf of Mexico. Sensitivity experiments with increasing complexity in ocean–atmosphere–wave coupled exchange processes are performed to assess the impacts of coupling on the predictions of the atmosphere, ocean, and wave environments during the occurrence of a TC. Modest improvement in track but significant improvement in intensity are found when using the fully atmosphere–ocean-wave coupled configuration versus uncoupled (e.g., standalone atmosphere, ocean, or wave) model simulations. Surface wave fields generated in the fully coupled configuration also demonstrates good agreement with in situ buoy measurements. Coupled and uncoupled model-simulated sea surface temperature (SST) fields are compared with both in situ and remote observations. Detailed heat budget analysis reveals that the mixed layer temperature cooling in the deep ocean (on the shelf) is caused primarily by advection (equally by advection and diffusion).

  20. Dynamical coupling between magnetic equilibrium and transport in tokamak scenario modelling, with application to current ramps

    NASA Astrophysics Data System (ADS)

    Fable, E.; Angioni, C.; Ivanov, A. A.; Lackner, K.; Maj, O.; Medvedev, S. Yu; Pautasso, G.; Pereverzev, G. V.; Treutterer, W.; the ASDEX Upgrade Team

    2013-07-01

    The modelling of tokamak scenarios requires the simultaneous solution of both the time evolution of the plasma kinetic profiles and of the magnetic equilibrium. Their dynamical coupling involves additional complications, which are not present when the two physical problems are solved separately. Difficulties arise in maintaining consistency in the time evolution among quantities which appear in both the transport and the Grad-Shafranov equations, specifically the poloidal and toroidal magnetic fluxes as a function of each other and of the geometry. The required consistency can be obtained by means of iteration cycles, which are performed outside the equilibrium code and which can have different convergence properties depending on the chosen numerical scheme. When these external iterations are performed, the stability of the coupled system becomes a concern. In contrast, if these iterations are not performed, the coupled system is numerically stable, but can become physically inconsistent. By employing a novel scheme (Fable E et al 2012 Nucl. Fusion submitted), which ensures stability and physical consistency among the same quantities that appear in both the transport and magnetic equilibrium equations, a newly developed version of the ASTRA transport code (Pereverzev G V et al 1991 IPP Report 5/42), which is coupled to the SPIDER equilibrium code (Ivanov A A et al 2005 32nd EPS Conf. on Plasma Physics (Tarragona, 27 June-1 July) vol 29C (ECA) P-5.063), in both prescribed- and free-boundary modes is presented here for the first time. The ASTRA-SPIDER coupled system is then applied to the specific study of the modelling of controlled current ramp-up in ASDEX Upgrade discharges.

  1. Water transport in limestone by X-ray CAT scanning

    USGS Publications Warehouse

    Mossoti, Victor G.; Castanier, Louis M.

    1989-01-01

    The transport of water through the interior of Salem limestone test briquettes can be dynamically monitored by computer aided tomography (commonly called CAT scanning in medical diagnostics). Most significantly, unless evaporation from a particular face of the briquette is accelerated by forced air flow (wind simulation), the distribution of water in the interior of the briquette remains more or less uniform throughout the complete drying cycle. Moreover, simulated solar illumination of the test briquette does not result in the production of significant water gradients in the briquette under steady-state drying conditions.

  2. Stochastic analysis of transverse dispersion in density-coupled transport in aquifers

    USGS Publications Warehouse

    Welty, C.; Kane, A. C.; Kauffman, L.J.

    2003-01-01

    Spectral perturbation techniques have been used previously to derive integral expressions for dispersive mixing in concentration-dependent transport in three-dimensional, heterogeneous porous media, where fluid density and viscosity are functions of solute concentration. Whereas earlier work focused on evaluating longitudinal dispersivity in isotropic media and incorporating the result in a mean one-dimensional transport model, the emphasis of this paper is on evaluation of the complete dispersion tensor, including the more general case of anisotropic media. Approximate analytic expressions for all components of the macroscopic dispersivity tensor are derived, and the tensor is shown to be asymmetric. The tensor is separated into its symmetric and antisymmetric parts, where the symmetric part is used to calculate the principal components and principal directions of dispersivity, and the antisymmetric part of the tensor is shown to modify the velocity of the solute body compared to that of the background fluid. An example set of numerical simulations incorporating the tensor illustrates the effect of density-coupled dispersivity on a sinking plume in an aquifer. The simulations show that the effective transverse vertical spreading in a sinking plume to be significantly greater than would be predicted by a standard density-coupled transport model that does not incorporate the coupling in the dispersivity tensor.

  3. Quantifying impacts of coupled chemical and physical heterogeneity on water quality evolution during Aquifer Storage and Recovery

    NASA Astrophysics Data System (ADS)

    Deng, H.; Descourvieres, C.; Seibert, S.; Harris, B.; Atteia, O.; Siade, A. J.; Prommer, H.

    2014-12-01

    Aquifer storage and recovery (ASR) is an important water management option in water-scarce regions. During wet periods surplus water is injected into suitable aquifers for storage and later recovery. ASR sites are, however, also ideal natural laboratories that provide opportunities for studying coupled physical and geochemical processes and water quality evolution at field-scale under well-controlled hydrological conditions. In this study, we use reactive transport modelling to assess the impacts of physical and chemical heterogeneities on the water quality evolution during the injection of oxic surface water into the anoxic, pyrite-bearing Leederville aquifer in Perth, Western Australia. Physical heterogeneity was identified from geophysical well logs and time lapse temperature logs. Those data were used to define the spatial, depth-varying alternation of three lithofacies (sandstone, siltstone and clay). Chemical heterogeneity was incorporated through distinct chemical zones, based on data derived from a comprehensive pre-trial geochemical characterization and from dedicated laboratory respirometer experiments. Calibration of flow and conservative transport parameters was constrained by the spatially varying measured chloride breakthrough behavior. Subsequent reactive transport modeling discerned the key geochemical processes that affected the water quality evolution during ASR. Clearly identified processes included oxidation of pyrite, mineralization of sedimentary organic carbon, ion exchange, dissolution of calcite and precipitation of ferrihydrite and siderite. We use the calibrated model to analyze the individual and the combined effects of the physical and chemical heterogeneities on the chemical composition of the recovered water during ASR.

  4. Coupled porohyperelastic mass transport (PHEXPT) finite element models for soft tissues using ABAQUS.

    PubMed

    Vande Geest, Jonathan P; Simon, B R; Rigby, Paul H; Newberg, Tyler P

    2011-04-01

    Finite element models (FEMs) including characteristic large deformations in highly nonlinear materials (hyperelasticity and coupled diffusive/convective transport of neutral mobile species) will allow quantitative study of in vivo tissues. Such FEMs will provide basic understanding of normal and pathological tissue responses and lead to optimization of local drug delivery strategies. We present a coupled porohyperelastic mass transport (PHEXPT) finite element approach developed using a commercially available ABAQUS finite element software. The PHEXPT transient simulations are based on sequential solution of the porohyperelastic (PHE) and mass transport (XPT) problems where an Eulerian PHE FEM is coupled to a Lagrangian XPT FEM using a custom-written FORTRAN program. The PHEXPT theoretical background is derived in the context of porous media transport theory and extended to ABAQUS finite element formulations. The essential assumptions needed in order to use ABAQUS are clearly identified in the derivation. Representative benchmark finite element simulations are provided along with analytical solutions (when appropriate). These simulations demonstrate the differences in transient and steady state responses including finite deformations, total stress, fluid pressure, relative fluid, and mobile species flux. A detailed description of important model considerations (e.g., material property functions and jump discontinuities at material interfaces) is also presented in the context of finite deformations. The ABAQUS-based PHEXPT approach enables the use of the available ABAQUS capabilities (interactive FEM mesh generation, finite element libraries, nonlinear material laws, pre- and postprocessing, etc.). PHEXPT FEMs can be used to simulate the transport of a relatively large neutral species (negligible osmotic fluid flux) in highly deformable hydrated soft tissues and tissue-engineered materials. PMID:21428686

  5. Interfacial Water-Transport Effects in Proton-Exchange Membranes

    SciTech Connect

    Kienitz, Brian; Yamada, Haruhiko; Nonoyama, Nobuaki; Weber, Adam

    2009-11-19

    It is well known that the proton-exchange membrane is perhaps the most critical component of a polymer-electrolyte fuel cell. Typical membranes, such as Nafion(R), require hydration to conduct efficiently and are instrumental in cell water management. Recently, evidence has been shown that these membranes might have different interfacial morphology and transport properties than in the bulk. In this paper, experimental data combined with theoretical simulations will be presented that explore the existence and impact of interfacial resistance on water transport for Nafion(R) 21x membranes. A mass-transfer coefficient for the interfacial resistance is calculated from experimental data using different permeation cells. This coefficient is shown to depend exponentially on relative humidity or water activity. The interfacial resistance does not seem to exist for liquid/membrane or membrane/membrane interfaces. The effect of the interfacial resistance is to flatten the water-content profiles within the membrane during operation. Under typical operating conditions, the resistance is on par with the water-transport resistance of the bulk membrane. Thus, the interfacial resistance can be dominant especially in thin, dry membranes and can affect overall fuel-cell performance.

  6. Coupled particle-fluid transport and magnetic separation in microfluidic systems with passive magnetic functionality

    NASA Astrophysics Data System (ADS)

    Khashan, Saud A.; Furlani, Edward P.

    2013-03-01

    A study is presented of coupled particle-fluid transport and field-directed particle capture in microfluidic systems with passive magnetic functionality. These systems consist of a microfluidic flow cell on a substrate that contains embedded magnetic elements. Two systems are considered that utilize soft- and hard-magnetic elements, respectively. In the former, an external field is applied to magnetize the elements, and in the latter, they are permanently magnetized. The field produced by the magnetized elements permeates into the flow cell giving rise to an attractive force on magnetic particles that flow through it. The systems are studied using a novel numerical/closed-form modelling approach that combines numerical transport analysis with closed-form field analysis. Particle-fluid transport is computed using computational fluid dynamics (CFD), while the magnetic force that governs particle capture is obtained in closed form. The CFD analysis takes into account dominant particle forces and two-way momentum transfer between the particles and the fluid. The two-way particle-fluid coupling capability is an important feature of the model that distinguishes it from more commonly used and simplified one-way coupling analysis. The model is used to quantify the impact of two-way particle-fluid coupling on both the capture efficiency and the flow pattern in the systems considered. Many effects such as particle-induced flow-enhanced capture efficiency and flow circulation are studied that cannot be predicted using one-way coupling analysis. In addition, dilute particle dispersions are shown to exhibit significant localized particle-fluid coupling near the capture regions, which contradicts the commonly held view that two-way coupling can be ignored when analysing high-gradient magnetic separation involving such particle systems. Overall, the model demonstrates that two-way coupling needs to be taken into account for rigorous predictions of capture efficiency, especially

  7. Extending plasma transport theory to strong coupling through the concept of an effective interaction potential

    SciTech Connect

    Baalrud, Scott D.; Daligault, Jérôme

    2014-05-15

    A method for extending traditional plasma transport theories into the strong coupling regime is presented. Like traditional theories, this is based on a binary scattering approximation, but where physics associated with many body correlations is included through the use of an effective interaction potential. The latter is simply related to the pair-distribution function. Modeling many body effects in this manner can extend traditional plasma theory to orders of magnitude stronger coupling. Theoretical predictions are tested against molecular dynamics simulations for electron-ion temperature relaxation as well as diffusion in one component systems. Emphasis is placed on the connection with traditional plasma theory, where it is stressed that the effective potential concept has precedence through the manner in which screening is imposed. The extension to strong coupling requires accounting for correlations in addition to screening. Limitations of this approach in the presence of strong caging are also discussed.

  8. Fano effect dominance over Coulomb blockade in transport properties of parallel coupled quantum dot system

    SciTech Connect

    Brogi, Bharat Bhushan Ahluwalia, P. K.; Chand, Shyam

    2015-06-24

    Theoretical study of the Coulomb blockade effect on transport properties (Transmission Probability and I-V characteristics) for varied configuration of coupled quantum dot system has been studied by using Non Equilibrium Green Function(NEGF) formalism and Equation of Motion(EOM) method in the presence of magnetic flux. The self consistent approach and intra-dot Coulomb interaction is being taken into account. As the key parameters of the coupled quantum dot system such as dot-lead coupling, inter-dot tunneling and magnetic flux threading through the system can be tuned, the effect of asymmetry parameter and magnetic flux on this tuning is being explored in Coulomb blockade regime. The presence of the Coulomb blockade due to on-dot Coulomb interaction decreases the width of transmission peak at energy level ε + U and by adjusting the magnetic flux the swapping effect in the Fano peaks in asymmetric and symmetric parallel configuration sustains despite strong Coulomb blockade effect.

  9. A coupling model of the radiative transport equation for calculating photon migration in biological tissue

    NASA Astrophysics Data System (ADS)

    Fujii, Hiroyuki; Okawa, Shinpei; Yamada, Yukio; Hoshi, Yoko; Watanabe, Masao

    2015-12-01

    Development of a physically accurate and computationally efficient photon migration model for turbid media is crucial for optical computed tomography such as diffuse optical tomography. For the development, this paper constructs a space-time coupling model of the radiative transport equation with the photon diffusion equation. In the coupling model, a space-time regime of the photon migration is divided into the ballistic and diffusive regimes with the interaction between the both regimes to improve the accuracy of the results and the efficiency of computation. The coupling model provides an accurate description of the photon migration in various turbid media in a wide range of the optical properties, and reduces computational loads when compared with those of full calculation of the RTE.

  10. Unconventional quantized edge transport in the presence of interedge coupling in intercalated graphene

    NASA Astrophysics Data System (ADS)

    Li, Yuanchang

    2016-07-01

    It is generally believed that the interedge coupling destroys the quantum spin Hall (QSH) effect along with the gap opening at the Dirac points. Using first-principles calculations, we find that the quantized edge transport persists in the presence of interedge coupling in Ta intercalated epitaxial graphene on SiC(0001), being a QSH insulator with the nontrivial gap of 81 meV. In this case, the band is characterized by two perfect Dirac cones with different Fermi velocities, yet only one maintains the edge state feature. We attribute such an anomalous behavior to the orbital-dependent decay of edge states into the bulk, which allows the interedge coupling between just one pair of edge states rather than two.

  11. Effect of wind forcing on the meridional heat transport in a coupled climate model: equilibrium response

    NASA Astrophysics Data System (ADS)

    Yang, Haijun; Dai, Haijin

    2015-09-01

    The effect of the ocean surface winds on the meridional heat transports is studied in a coupled model. Shutting down the global surface winds causes significant reductions in both wind-driven and thermohaline ocean circulations, resulting in a remarkable decrease in the poleward oceanic heat transport (OHT). The sea surface temperature responds with significant warming in the equator and cooling off the equator, causing an enhancement and equatorward shift in the Hadley cell. This increases the poleward atmospheric heat transport (AHT), which in turn compensates the decrease in the OHT. This compensation implies a fundamental constraint in changes of ocean-atmosphere energy transports. Several other compensation changes are also identified. For the OHT components, the changes in the Eulerian mean and bolus OHT are compensated with each other in the Southern Ocean, since a stronger wind driven Ekman transport is associated with a stronger meridional density gradient (stronger bolus circulation) and vice versa. For the AHT components, the changes in the dry static energy (DSE) and latent energy transports are compensated within the tropics (30°N/S), because a stronger Hadley cell causes a stronger equatorward convergence of moisture. In the extratropics, the changes in the mean and eddy DSE transports show perfect compensation, as a result of the equatorward shift of the Ferrell Cell and enhancement of atmospheric baroclinicity in mid-high latitudes, particularly over the North Atlantic. This work also shows how the Earth's climate is trying to maintain the balance between two hemispheres: the ocean in the Northern Hemisphere is colder than that in the Southern Hemisphere due to much reduced northward heat transports cross the Equator in the Atlantic, therefore, the atmosphere responds to the ocean with temperature colder in the Southern Hemisphere than in the Northern Hemisphere by transporting more heat northward cross the equator over the Pacific, in association

  12. Combined effect of boron and salinity on water transport

    PubMed Central

    del Carmen Martínez-Ballesta, Maria; Bastías, Elizabeth

    2008-01-01

    Boron toxicity is an important disorder that can limit plant growth on soils of arid and semi arid environments throughout the world. Although there are several reports about the combined effect of salinity and boron toxicity on plant growth and yield, there is no consensus about the experimental results. A general antagonistic relationship between boron excess and salinity has been observed, however the mechanisms for this interaction is not clear and several options can be discussed. In addition, there is no information, concerning the interaction between boron toxicity and salinity with respect to water transport and aquaporins function in the plants. We recently documented in the highly boron- and salt-tolerant the ecotype of Zea mays L. amylacea from Lluta valley in Northern Chile that under salt stress, the activity of specific membrane components can be influenced directly by boron, regulating the water uptake and water transport through the functions of certain aquaporin isoforms. PMID:19704850

  13. Pacific water transport in the Arctic Ocean in a variable GM diffusivity model

    NASA Astrophysics Data System (ADS)

    Watanabe, E.; Hasumi, H.

    2008-12-01

    One of the crucial problems in the present Arctic Ocean modeling is a significant high-salinity bias in the central Canada Basin. Improvement of such an ocean structure in simulation by using sophisticated numerical models is necessary in order to clarify mechanisms of recent drastic change of Arctic sea ice extent, which is suggested to be induced by changes in not only wind stress and atmospheric warming but also ocean heat transport. It is indicated that one of possible reasons for the salinity bias is insufficient transport of the Pacific water from the Chukchi shelf to the basin by mesoscale eddies. In this study, the Pacific water transport and corresponding salinity distribution in the Arctic Ocean in a coupled sea ice-ocean model, which incorporates a modified Gent and McWilliams diffusion scheme, are investigated. Three experiments are conducted as follows. First, a coefficient of isopycnal layer thickness diffusion is uniformly fixed to a lower value. Second, the coefficient is set to a higher value. Third, the coefficient temporarily and spatially varies depending on local baroclinicity. In the lower diffusivity case, a high-salinity bias arises in the Canada Basin and a low-salinity bias appears in the Eurasian Basin. In this simulation, a large amount of the fresh Pacific water is improperly transported westward over the Siberian shelves, whereas it is scarcely involved into the Canada Basin. This pathway is inconsistent with the observational estimates by using chemical properties. Therefore, insufficient transport of the Pacific water across the Beaufort shelfbreak is specified as one of crucial factors for the salinity bias. In the variable diffusivity case, the parameterized eddy-induced transport of the Pacific water into the Canada Basin is locally promoted by reflecting the strong baroclinicity along the shelfbreak. The excessive intrusion of the Pacific water into the Eurasian Basin significantly decreases. This improvement remarkably reduces

  14. Momentum transport in strongly coupled anisotropic plasmas in the presence of strong magnetic fields

    NASA Astrophysics Data System (ADS)

    Finazzo, Stefano Ivo; Critelli, Renato; Rougemont, Romulo; Noronha, Jorge

    2016-09-01

    We present a holographic perspective on momentum transport in strongly coupled, anisotropic non-Abelian plasmas in the presence of strong magnetic fields. We compute the anisotropic heavy quark drag forces and Langevin diffusion coefficients and also the anisotropic shear viscosities for two different holographic models, namely, a top-down deformation of strongly coupled N =4 super-Yang-Mills theory triggered by an external Abelian magnetic field, and a bottom-up Einstein-Maxwell-dilaton (EMD) model which is able to provide a quantitative description of lattice QCD thermodynamics with (2 +1 ) flavors at both zero and nonzero magnetic fields. We find that, in general, energy loss and momentum diffusion through strongly coupled anisotropic plasmas are enhanced by a magnetic field being larger in transverse directions than in the direction parallel to the magnetic field. Moreover, the anisotropic shear viscosity coefficient is smaller in the direction of the magnetic field than in the plane perpendicular to the field, which indicates that strongly coupled anisotropic plasmas become closer to the perfect fluid limit along the magnetic field. We also present, in the context of the EMD model, holographic predictions for the entropy density and the crossover critical temperature in a wider region of the (T , B ) phase diagram that has not yet been covered by lattice simulations. Our results for the transport coefficients in the phenomenologically realistic magnetic EMD model could be readily used as inputs in numerical codes for magnetohydrodynamics.

  15. Differentiation of transport for particulate and dissolved water chemistry load indices in rainfall runoff from urban source area watersheds

    NASA Astrophysics Data System (ADS)

    Sheng, Y.; Ying, G.; Sansalone, J.

    2008-10-01

    SummaryControl of coupled hydrology and pollutant transport from urban areas generally specify a runoff (or rainfall) depth for treatment. Incarnations of such coupled transport and control include the "first flush" and recent, albeit similar, "water quality volume" (WQV) concepts. For a century the first flush, a mass limited behavior, has been held as the singular transport phenomena for urban areas. In contrast, this study hypothesizes that load transport can have two classifications; mass or flow limited for pollutant phases (dissolved and particulate). Recognition, quantification, and differentiation of two limiting behaviors and phases, is less common. Differentiation is defined physically (exponential or linear); and examined statistically (logistical regression, discriminant analysis); deriving load transport rules using only calibrated hydrologic parameters. The study is supported by 28 Baton Rouge and 14 Cincinnati events; both urban, paved source areas. Once calibrated with pollutant data, statistical approaches for such rules provide promise for transport differentiation based on more economical hydrologic data. Results demonstrate load transport from source areas can be differentiated into mass or flow limited behavior. Results also indicate that within a given event, pollutant phases exhibit differing transport. With hydrologic and chemical pollutant phase transport data, calibrated event-based differentiation rules can be combined with continuous simulations in tools such as SWMM. Such a combination allows time series differentiation of load transport behavior and unit operation volumetric requirements for urban source areas.

  16. Particle transport and flow modification in planar temporally evolving laminar mixing layers. I. Particle transport under one-way coupling

    NASA Astrophysics Data System (ADS)

    Narayanan, Chidambaram; Lakehal, Djamel

    2006-09-01

    Simulations of two-dimensional, particle-laden mixing layers were performed for particles with Stokes numbers of 0.3, 0.6, 1, and 2 under the assumption of one-way coupling using the Eulerian-Lagrangian method; two-way coupling is addressed in Part II. Analysis of interphase momentum transfer was performed in the Eulerian frame of reference by looking at the balance of fluid-phase mean momentum, mean kinetic energy, modal kinetic energy, and particle-phase mean momentum. The differences in the dominant mechanisms of vertical transport of streamwise momentum between the fluid and particle phases is clearly brought out. In the fluid phase, growth of the mixing layer is due to energy transfer from the mean flow to the unstable Kelvin-Helmholtz modes, and transport of mean momentum by these modes. In contrast, in the particle phase, the primary mechanism of vertical transport of streamwise momentum is convection due to the mean vertical velocity induced by the centrifuging of particles by the spanwise Kelvin-Helmholtz vortices. Although the drag force and the particle-phase modal stress play an important role in the early stages of the evolution of the mixing layer, their role is shown to decrease during the pairing process. After pairing, the particle-phase mean streamwise momentum balance is accounted for by the convection and drag force term. The particle-phase modal stress term is shown to be strongly connected to the fluid phase modal stress with a Stokes-number-dependent time lag in its evolution.

  17. Mass transport in low permeability rocks under the influence of coupled thermomechanical and hydrochemical effects - an overview

    SciTech Connect

    Tsang, C.F.

    1984-10-01

    The present paper gives a general overview of mass transport in low permeability rocks under the coupled thermomechanical and hydrochemical effects associated with a nuclear waste repository. A classification of coupled processes is given. Then an ess is presented. example of a coupled process is presented. Discussions of coupled processes based on a recent LBL Panel meeting are summarized. 5 references, 3 figures, 4 tables.

  18. Effects of water transportation on subduction dynamics: Roles of viscosity and density reduction

    NASA Astrophysics Data System (ADS)

    Nakao, Atsushi; Iwamori, Hikaru; Nakakuki, Tomoeki

    2016-11-01

    The effects of water on subduction dynamics, e.g., plate migration rate, slab geometry, stress field, and back-arc spreading, are investigated by using a 2-D self-consistent model for lithosphere subduction and whole mantle convection. We solve water transportation coupled with hydrous mineral phase changes. Mantle flows and water transportation are interactive through constitutive and state equations for hydrous rocks. Our model has successfully reproduced the water distribution in a mantle wedge and along the slab with sufficient resolution comparable to that of previous models that focus on the mantle wedge structure. As a result, low density owing to hydration reduces subduction rates, back-arc spreading, and slab stagnation on the phase boundary at 660-km depth, whereas low viscosity owing to hydration enhances rapid subduction, trench migration, and slab stagnation. We attribute these results to mechanisms that cause the hydrous buoyancy of subducting plates to reduce the slab pull force and the accompanying tensile stress on overlying lithosphere. In addition, hydrous weakening diminishes the mechanical coupling of the subducted slab with the wedge mantle and overriding lithosphere. Thus, water is capable of generating two opposite situations in the stress field of the overlying lithosphere and the subduction rate. Water is therefore expected to be an important mechanism for generating broad styles of the subduction structure and kinematics, as observed in actual subduction zones such as Tonga and Mariana. Such observed variation in the subduction mode can be caused by variation in buoyancy corresponding to the water content from relatively dry to several thousands of parts per million for the wedge mantle and slab surface, whereas the extremely buoyant case does not appear to occur in nature. Water in the mantle is thus key to better understand the whole-mantle-scale slab dynamics as well as island arc volcanic processes.

  19. The Effect of Yaw Coupling in Turning Maneuvers of Large Transport Aircraft

    NASA Technical Reports Server (NTRS)

    McNeill, Walter E.; Innis, Robert C.

    1965-01-01

    A study has been made, using a piloted moving simulator, of the effects of the yaw-coupling parameters N(sub p) and N(sub delta(sub a) on the lateral-directional handling qualities of a large transport airplane at landing-approach airspeed. It is shown that the desirable combinations of these parameters tend to be more proverse when compared with values typical of current aircraft. Results of flight tests in a large variable-stability jet transport showed trends which were similar to those of the simulator data. Areas of minor disagreement, which were traced to differences in airplane geometry, indicate that pilot consciousness of side acceleration forces can be an important factor in handling qualities of future long-nosed transport aircraft.

  20. Consecutive transitions from localized to delocalized transport states in the anharmonic chain of three coupled oscillators.

    PubMed

    Kislovsky, V; Kovaleva, M; Jayaprakash, K R; Starosvetsky, Y

    2016-07-01

    In the present paper, we study the mechanism of formation and bifurcations of highly nonstationary regimes manifested by different energy transport intensities, emerging in an anharmonic trimer model. The basic model under investigation comprises a chain of three coupled anharmonic oscillators subject to localized excitation, where the initial energy is imparted to the first oscillator only. We report the formation of three basic nonstationary transport states traversed by locally excited regimes. These states differ by spatial energy distribution, as well as by the intensity of energy transport along the chain. In the current study, we focus on numerical and analytical investigation of the intricate resonant mechanism governing the inter-state transitions of locally excited regimes. Results of the analytical study are in good agreement with the numerical simulations of the trimer model.

  1. Consecutive transitions from localized to delocalized transport states in the anharmonic chain of three coupled oscillators

    NASA Astrophysics Data System (ADS)

    Kislovsky, V.; Kovaleva, M.; Jayaprakash, K. R.; Starosvetsky, Y.

    2016-07-01

    In the present paper, we study the mechanism of formation and bifurcations of highly nonstationary regimes manifested by different energy transport intensities, emerging in an anharmonic trimer model. The basic model under investigation comprises a chain of three coupled anharmonic oscillators subject to localized excitation, where the initial energy is imparted to the first oscillator only. We report the formation of three basic nonstationary transport states traversed by locally excited regimes. These states differ by spatial energy distribution, as well as by the intensity of energy transport along the chain. In the current study, we focus on numerical and analytical investigation of the intricate resonant mechanism governing the inter-state transitions of locally excited regimes. Results of the analytical study are in good agreement with the numerical simulations of the trimer model.

  2. Coupling hydro-chemical models and water quality datasets: signatures of mixing patterns and non-stationary travel time distributions

    NASA Astrophysics Data System (ADS)

    Benettin, P.; Botter, G.; Rinaldo, A.

    2013-12-01

    Water quality data in rivers represent an integrated measure of catchment transport processes, and their importance can hardly be overestimated. Recently, coupled hydrologic and geochemical models have provided new insight on catchment function and the dominant transport processes. The signals of hidden processes are thus being increasingly understood like e.g. those related to the presence of residual storages that are poorly visible in the hydrological response but strongly affect water quality dynamics. The increased availability of hydrochemical data, jointly with the related improved measurement accuracy, requires parallel improvements in the theoretical tools used to interpret such data. The newly available datasets, for instance, challenge simplistic modeling of long-term transport features, putting the focus on transient dynamics and fluctuations taking place at multiple time-scales, from single storm events to inter-annual timescales. The general formulation of transport by travel time distributions, being intrinsically robust owing to its integrated nature, is suitable to the above scopes in that it may account for spatial and temporal heterogeneity, say of chemical sources, flow fields and hydrologic forcings. Large-scale specification mixing processes is unavoidable, however, jointly with behavioral shifts occurring during floods and droughts. Here, we provide an assessment of recent theoretical results that involve the use of environmental tracers to identify emergent mixing patterns at catchment scale, and the related impacts on travel time distributions. Emphasis is placed on the improved process understanding achieved by coupling hydro-chemical models with highly resolved water quality datasets.

  3. From The Cover: Osmotic water transport through carbon nanotube membranes

    NASA Astrophysics Data System (ADS)

    Kalra, Amrit; Garde, Shekhar; Hummer, Gerhard

    2003-09-01

    We use molecular dynamics simulations to study osmotically driven transport of water molecules through hexagonally packed carbon nanotube membranes. Our simulation setup comprises two such semipermeable membranes separating compartments of pure water and salt solution. The osmotic force drives water flow from the pure-water to the salt-solution compartment. Monitoring the flow at molecular resolution reveals several distinct features of nanoscale flows. In particular, thermal fluctuations become significant at the nanoscopic length scales, and as a result, the flow is stochastic in nature. Further, the flow appears frictionless and is limited primarily by the barriers at the entry and exit of the nanotube pore. The observed flow rates are high (5.8 water molecules per nanosecond and nanotube), comparable to those through the transmembrane protein aquaporin-1, and are practically independent of the length of the nanotube, in contrast to predictions of macroscopic hydrodynamics. All of these distinct characteristics of nanoscopic water flow can be modeled quantitatively by a 1D continuous-time random walk. At long times, the pure-water compartment is drained, and the net flow of water is interrupted by the formation of structured solvation layers of water sandwiched between two nanotube membranes. Structural and thermodynamic aspects of confined water monolayers are studied.

  4. Free energy calculation of water addition coupled to reduction of aqueous RuO4-

    NASA Astrophysics Data System (ADS)

    Tateyama, Yoshitaka; Blumberger, Jochen; Ohno, Takahisa; Sprik, Michiel

    2007-05-01

    Free energy calculations were carried out for water addition coupled reduction of aqueous ruthenate, RuO4-+H2O +e-→[RuO3(OH)2]2-, using Car-Parrinello molecular dynamics simulations. The full reaction is divided into the reduction of the tetrahedral monoanion, RuO4-+e-→RuO42-, followed by water addition, RuO42-+H2O →[RuO3(OH)2]2-. The free energy of reduction is computed from the fluctuations of the vertical energy gap using the MnO4-+e -→MnO42- reaction as reference. The free energy for water addition is estimated using constrained molecular dynamics methods. While the description of this complex reaction, in principle, involves multiple reaction coordinates, we found that reversible transformation of the reactant into the product can be achieved by control of a single reaction coordinate consisting of a suitable linear combination of atomic distances. The free energy difference of the full reaction is computed to be -0.62eV relative to the normal hydrogen electrode. This is in good agreement with the experimental value of -0.59eV, lending further support to the hypothesis that, contrary to the ruthenate monoanion, the dianion is not tetrahedral but forms a trigonal-bipyramidal dihydroxo complex in aqueous solution. We construct an approximate two-dimensional free energy surface using the coupling parameter for reduction and the mechanical constraint for water addition as variables. Analyzing this surface we find that in the most favorable reaction pathway the reduction reaction precedes water addition. The latter takes place via the protonated complex [RuO3(OH)]- and subsequent transport of the created hydroxide ion to the fifth coordination site of Ru.

  5. Quantized water transport: ideal desalination through graphyne-4 membrane.

    PubMed

    Zhu, Chongqin; Li, Hui; Zeng, Xiao Cheng; Wang, E G; Meng, Sheng

    2013-11-07

    Graphyne sheet exhibits promising potential for nanoscale desalination to achieve both high water permeability and salt rejection rate. Extensive molecular dynamics simulations on pore-size effects suggest that γ-graphyne-4, with 4 acetylene bonds between two adjacent phenyl rings, has the best performance with 100% salt rejection and an unprecedented water permeability, to our knowledge, of ~13 L/cm(2)/day/MPa, 3 orders of magnitude higher than prevailing commercial membranes based on reverse osmosis, and ~10 times higher than the state-of-the-art nanoporous graphene. Strikingly, water permeability across graphyne exhibits unexpected nonlinear dependence on the pore size. This counter-intuitive behavior is attributed to the quantized nature of water flow at the nanoscale, which has wide implications in controlling nanoscale water transport and designing highly effective membranes.

  6. Quantized Water Transport: Ideal Desalination through Graphyne-4 Membrane

    PubMed Central

    Zhu, Chongqin; Li, Hui; Zeng, Xiao Cheng; Wang, E. G.; Meng, Sheng

    2013-01-01

    Graphyne sheet exhibits promising potential for nanoscale desalination to achieve both high water permeability and salt rejection rate. Extensive molecular dynamics simulations on pore-size effects suggest that γ-graphyne-4, with 4 acetylene bonds between two adjacent phenyl rings, has the best performance with 100% salt rejection and an unprecedented water permeability, to our knowledge, of ~13 L/cm2/day/MPa, 3 orders of magnitude higher than prevailing commercial membranes based on reverse osmosis, and ~10 times higher than the state-of-the-art nanoporous graphene. Strikingly, water permeability across graphyne exhibits unexpected nonlinear dependence on the pore size. This counter-intuitive behavior is attributed to the quantized nature of water flow at the nanoscale, which has wide implications in controlling nanoscale water transport and designing highly effective membranes. PMID:24196437

  7. Gas production and transport during bench-scale electrical resistance heating of water and trichloroethene

    NASA Astrophysics Data System (ADS)

    Hegele, P. R.; Mumford, K. G.

    2014-09-01

    The effective remediation of chlorinated solvent source zones using in situ thermal treatment requires successful capture of gas that is produced. Replicate electrical resistance heating experiments were performed in a thin bench-scale apparatus, where water was boiled and pooled dense non-aqueous phase liquid (DNAPL) trichloroethene (TCE) and water were co-boiled in unconsolidated silica sand. Quantitative light transmission visualization was used to assess gas production and transport mechanisms. In the water boiling experiments, nucleation, growth and coalescence of the gas phase into connected channels were observed at critical gas saturations of Sgc = 0.233 ± 0.017, which allowed for continuous gas transport out of the sand. In experiments containing a colder region above a target heated zone, condensation prevented the formation of steam channels and discrete gas clusters that mobilized into colder regions were trapped soon after discontinuous transport began. In the TCE-water experiments, co-boiling at immiscible fluid interfaces resulted in discontinuous gas transport above the DNAPL pool. Redistribution of DNAPL was also observed above the pool and at the edge of the vapor front that propagated upwards through colder regions. These results suggest that the subsurface should be heated to water boiling temperatures to facilitate gas transport from specific locations of DNAPL to extraction points and reduce the potential for DNAPL redistribution. Decreases in electric current were observed at the onset of gas phase production, which suggests that coupled electrical current and temperature measurements may provide a reliable metric to assess gas phase development.

  8. Gas production and transport during bench-scale electrical resistance heating of water and trichloroethene.

    PubMed

    Hegele, P R; Mumford, K G

    2014-09-01

    The effective remediation of chlorinated solvent source zones using in situ thermal treatment requires successful capture of gas that is produced. Replicate electrical resistance heating experiments were performed in a thin bench-scale apparatus, where water was boiled and pooled dense non-aqueous phase liquid (DNAPL) trichloroethene (TCE) and water were co-boiled in unconsolidated silica sand. Quantitative light transmission visualization was used to assess gas production and transport mechanisms. In the water boiling experiments, nucleation, growth and coalescence of the gas phase into connected channels were observed at critical gas saturations of Sgc=0.233±0.017, which allowed for continuous gas transport out of the sand. In experiments containing a colder region above a target heated zone, condensation prevented the formation of steam channels and discrete gas clusters that mobilized into colder regions were trapped soon after discontinuous transport began. In the TCE-water experiments, co-boiling at immiscible fluid interfaces resulted in discontinuous gas transport above the DNAPL pool. Redistribution of DNAPL was also observed above the pool and at the edge of the vapor front that propagated upwards through colder regions. These results suggest that the subsurface should be heated to water boiling temperatures to facilitate gas transport from specific locations of DNAPL to extraction points and reduce the potential for DNAPL redistribution. Decreases in electric current were observed at the onset of gas phase production, which suggests that coupled electrical current and temperature measurements may provide a reliable metric to assess gas phase development. PMID:25084057

  9. Numerical modeling of watershed-scale radiocesium transport coupled with biogeochemical cycling in forests

    NASA Astrophysics Data System (ADS)

    Mori, K.; Tada, K.; Tawara, Y.; Tosaka, H.; Ohno, K.; Asami, M.; Kosaka, K.

    2015-12-01

    Since the Fukushima Dai-ichi Nuclear Power Plant (FDNPP) accident, intensive monitoring and modeling works on radionuclide transfer in environment have been carried out. Although Cesium (Cs) concentration has been attenuating due to both physical and environmental half-life (i.e., wash-off by water and sediment), the attenuation rate depends clearly on the type of land use and land cover. In the Fukushima case, studying the migration in forest land use is important for predicting the long-term behavior of Cs because most of the contaminated region is covered by forests. Atmospheric fallout is characterized by complicated behavior in biogeochemical cycle in forests which can be described by biotic/abiotic interactions between many components. In developing conceptual and mathematical model on Cs transfer in forest ecosystem, defining the dominant components and their interactions are crucial issues (BIOMASS, 1997-2001). However, the modeling of fate and transport in geosphere after Cs exports from the forest ecosystem is often ignored. An integrated watershed modeling for simulating spatiotemporal redistribution of Cs that includes the entire region from source to mouth and surface to subsurface, has been recently developed. Since the deposited Cs can migrate due to water and sediment movement, the different species (i.e., dissolved and suspended) and their interactions are key issues in the modeling. However, the initial inventory as source-term was simplified to be homogeneous and time-independent, and biogeochemical cycle in forests was not explicitly considered. Consequently, it was difficult to evaluate the regionally-inherent characteristics which differ according to land uses, even if the model was well calibrated. In this study, we combine the different advantages in modeling of forest ecosystem and watershed. This enable to include more realistic Cs deposition and time series of inventory can be forced over the land surface. These processes are integrated

  10. Transport properties of water at functionalized molecular interfaces

    NASA Astrophysics Data System (ADS)

    Feng, Jun; Wong, Ka-Yiu; Dyer, Kippi; Pettitt, B. Montgomery

    2009-09-01

    Understanding transport properties of solvent such as diffusion and viscosity at interfaces with biomacromolecules and hard materials is of fundamental importance to both biology and biotechnology. Our study utilizes equilibrium molecular dynamics simulations to calculate solvent transport properties at a model peptide and microarray surface. Both diffusion and selected components of viscosity are considered. Solvent diffusion is found to be affected near the peptide and surface. The stress-stress correlation function of solvent near the hard surface exhibits long time memory. Both diffusion and viscosity are shown to be closely correlated with the density distribution function of water along the microarray surface.

  11. Nanoscale transport of electrons and ions in water

    NASA Astrophysics Data System (ADS)

    Boynton, Paul Christopher

    The following dissertation discusses the theoretical study of water on the nanoscale, often involved with essential biological molecules such as DNA and proteins. First I introduce the study of water on the nanoscale and how experimentalists approach confinement with nanopores and nanogaps. Then I discuss the theoretical method we choose for understanding this important biological medium on the molecular level, namely classical molecular dynamics. This leads into transport mechanisms that utilize water on the nanoscale, in our case electronic and ionic transport. On the scale of mere nanometers or less electronic transport in water enters the tunneling regime, requiring the use of a quantum treatment. In addition, I discuss the importance of water in ionic transport and its known effects on biological phenomena such as ion selectivity. Water also has great influence over DNA and proteins, which are both introduced in the context of nanopore sequencing. Several techniques for nanopore sequencing are examined and the importance of protein sequencing is explained. In Chapter 2, we study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory, we show that the structural motifs water assumes inside the pore can be probed directly by tunneling. In Chapter 3, we propose an improvement to the original sequencing by tunneling method, in which N pairs of electrodes are built in series along a synthetic nanochannel. Each current time series for each nucleobase is cross-correlated together, reducing noise in the signals. We show using random sampling of data from classical molecular dynamics, that indeed the sequencing error is significantly reduced as the number of pairs of electrodes, N, increases. In Chapter 4, we propose a new technique for de novo protein sequencing that involves translocating a

  12. Coupled Hydrogeophysical Inversion for Characterizing Heterogeneous Permeability Field at a Groundwater-River Water Interaction Zone

    NASA Astrophysics Data System (ADS)

    Chen, X.; Johnson, T. C.; Hammond, G. E.; Zachara, J. M.

    2014-12-01

    The hydrological and biogeochemical processes at the groundwater and river water interface are largely controlled by the exchange dynamics between the two water bodies. Accurate characterization of the heterogeneous permeability field at such interface is critical for modeling the bulk flow as well as the biogeochemical processes that are coupled with the flow. Taking advantage of the distinct conductivities in groundwater and rive water, time lapse electrical resistivity tomography (ERT) can provide rich spatial and temporal data for characterizing the permeability field, by imaging the change in subsurface electric conductivity driven by river water intrusion and retreat. We installed a large-scale (300 m by 300 m) 3-dimensional ERT array to monitor river water intrusion and retreat through time at a major river corridor, and the 4-dimensional electrical geophysical data is assimilated to invert for the underlying permeability field using ensemble-based algorithms (e.g., ensemble Kalman filter and ensemble smoother). We developed a new high-performance hydrogeophysical code by coupling an ERT imaging code E4D (Johnson et al., 2010) with a site-scale flow and transport code, PFLOTRAN (Hammond et al., 2012). The coupled code provides the key modeling capability of multi-physics processes, parallel efficiency, and multi-realization simulation capability for hydrogeophysical inversion. We assimilated both well-based point measurements of water table and specific conductance and spatially continuous ERT images in a sequential Bayesian way. Our study demonstrates the effectiveness of joint hydrogeophysical inversion for large-scale characterization of subsurface properties in the groundwater and river water interaction zone. Our investigation of spatial versus temporal data assimilation strategies have inspired systematic data worth analyses to identify the most valuable data sets for hydrogeophysical inversion. The high performance computing is performed on the Hopper

  13. Long-Distance Water Transport in Aquatic Plants.

    PubMed Central

    Pedersen, O.

    1993-01-01

    Acropetal mass flow of water is demonstrated in two submerged angiosperms, Lobelia dortmanna L. and Sparganium emersum Rehman by means of guttation measurements. Transpiration is absent in truly submerged plants, but the presence of guttation verifies that long-distance water transport takes place. Use of tritiated water showed that the water current arises from the roots, and the main flow of water is channeled to the youngest leaves. This was confirmed by measurement of guttation, which showed the highest rates in young leaves. Guttation rates were 10-fold larger in the youngest leaf of S. emersum (2.1 [mu]L leaf-1 h-1) compared with the youngest leaf of L. dortmanna (0.2 [mu]L leaf-1 h-1). This is probably due to profound species differences in the hydraulic conductance (2.7 x 10-17 m4 Pa-1 s-1 for S. emersum and 1.4 x 10-19 m4 Pa-1 s-1 for L. dortmanna). Estimates derived from the modified Hagen-Poiseuille equation showed that the maximum flow velocity in xylem vessels was 23 to 84 cm h-1, and the required root pressure to drive the flow was small compared to that commonly found in terrestrial plants. In S. emersum long-distance transport of water was shown to be dependent on energy conversion in the roots. The leaves ceased to guttate when the roots were cooled to 4[deg]C from the acclimatization level at 15[deg]C, whereas the guttation was stimulated when the temperature was increased to 25[deg]C. Also, the guttation rate decreased significantly when vanadate was added to the root medium. The observed water transport is probably a general phenomenon in submerged plants, where it can act as a translocation system for nutrients taken up from the rich root medium and thereby assure maximum growth. PMID:12232030

  14. Production and pipeline transport of oil-water dispersions

    SciTech Connect

    Carniani, E.; Celsi, A.; Ercolani, D.

    1997-07-01

    Oil-water dispersions are becoming increasingly important for their potential application in the economical exploitation of heavy-oil fields and as novel fuels to be utilized for gasification in industrial power plants and in small heating systems. Snamprogetti in co-operation with Agip and Eniricerche is involved in a research project, partially supported by the Holding Company ENI and Europen Union (Thermie project), for the developing of a new integrated process to produce heavy crude oil from the marginal fields located in the Adriatic Sea as oil-water dispersions. The process scheme provides the multiphase pipeline transportation of the oil in reservoir water dispersion (primary dispersion) from the platform to the onshore processing Oil Centre for oil production and for the preparation of a very stable dispersion of oil in fresh water (secondary dispersion) to be utilized for direct burning. To obtain the necessary information for the design of the production, transportation and processing systems Snamprogetti has equipped a pilot plant to perform dispersion preparations and characterizations, single phase and multiphase transportation tests. The present work provides experimental data relevant to pumping tests of primary and secondary dispersions showing a stable flow configuration for the secondary and a tendency to stratification for the primary in certain flow conditions. During multiphase pumping tests of primary dispersions a markedly non-newtonian behavior has been observed when strong segregation phenomena occur. A comparison with results obtained by one-phase and multiphase flow programs is also presented.

  15. Tunable transport through a quantum dot chain with side-coupled Majorana bound states

    SciTech Connect

    Jiang, Cui; Lu, Gang; Gong, Wei-Jiang

    2014-09-14

    We investigate the transport properties of a quantum dot (QD) chain side-coupled to a pair of Majorana bound states (MBSs). It is found that the zero-bias conductance is tightly dependent on the parity of QD number. First, if a Majorana zero mode is introduced to couple to one QD of the odd-numbered QD structure, the zero-bias conductance is equal to (e{sup 2})/(2h) , but the zero-bias conductance will experience a valley-to-peak transition if the Majorana zero mode couples to the different QDs of the even-numbered QD structure. On the other hand, when the inter-MBS coupling is nonzero, the zero-bias conductance spectrum shows a peak in the odd-numbered QD structure, and in the even-numbered QD structure one conductance valley appears at the zero-bias limit. These results show the feasibility to manipulate the current in a multi-QD structure based on the QD-MBS coupling. Also, such a system can be a candidate for detecting the MBSs.

  16. Evaluation of bremsstrahlung contribution to photon transport in coupled photon-electron problems

    NASA Astrophysics Data System (ADS)

    Fernández, Jorge E.; Scot, Viviana; Di Giulio, Eugenio; Salvat, Francesc

    2015-11-01

    The most accurate description of the radiation field in x-ray spectrometry requires the modeling of coupled photon-electron transport. Compton scattering and the photoelectric effect actually produce electrons as secondary particles which contribute to the photon field through conversion mechanisms like bremsstrahlung (which produces a continuous photon energy spectrum) and inner-shell impact ionization (ISII) (which gives characteristic lines). The solution of the coupled problem is time consuming because the electrons interact continuously and therefore, the number of electron collisions to be considered is always very high. This complex problem is frequently simplified by neglecting the contributions of the secondary electrons. Recent works (Fernández et al., 2013; Fernández et al., 2014) have shown the possibility to include a separately computed coupled photon-electron contribution like ISII in a photon calculation for improving such a crude approximation while preserving the speed of the pure photon transport model. By means of a similar approach and the Monte Carlo code PENELOPE (coupled photon-electron Monte Carlo), the bremsstrahlung contribution is characterized in this work. The angular distribution of the photons due to bremsstrahlung can be safely considered as isotropic, with the point of emission located at the same place of the photon collision. A new photon kernel describing the bremsstrahlung contribution is introduced: it can be included in photon transport codes (deterministic or Monte Carlo) with a minimal effort. A data library to describe the energy dependence of the bremsstrahlung emission has been generated for all elements Z=1-92 in the energy range 1-150 keV. The bremsstrahlung energy distribution for an arbitrary energy is obtained by interpolating in the database. A comparison between a PENELOPE direct simulation and the interpolated distribution using the data base shows an almost perfect agreement. The use of the data base increases

  17. Water transport by the bacterial channel alpha-hemolysin

    NASA Technical Reports Server (NTRS)

    Paula, S.; Akeson, M.; Deamer, D.

    1999-01-01

    This study is an investigation of the ability of the bacterial channel alpha-hemolysin to facilitate water permeation across biological membranes. alpha-Hemolysin channels were incorporated into rabbit erythrocyte ghosts at varying concentrations, and water permeation was induced by mixing the ghosts with hypertonic sucrose solutions. The resulting volume decrease of the ghosts was followed by time-resolved optical absorption at pH 5, 6, and 7. The average single-channel permeability coefficient of alpha-hemolysin for water ranged between 1.3x10-12 cm/s and 1.5x10-12 cm/s, depending on pH. The slightly increased single-channel permeability coefficient at lower pH-values was attributed to an increase in the effective pore size. The activation energy of water transport through the channel was low (Ea=5.4 kcal/mol), suggesting that the properties of water inside the alpha-hemolysin channel resemble those of bulk water. This conclusion was supported by calculations based on macroscopic hydrodynamic laws of laminar water flow. Using the known three-dimensional structure of the channel, the calculations accurately predicted the rate of water flow through the channel. The latter finding also indicated that water permeation data can provide a good estimate of the pore size for large channels.

  18. Neutron imaging of root water uptake, transport and hydraulic redistribution

    NASA Astrophysics Data System (ADS)

    Warren, J.; Bilheux, H.; Kang, M.; Voisin, S.; Cheng, C.; Horita, J.; Perfect, E.

    2012-12-01

    Knowledge of plant water fluxes is critical for assessing mechanistic processes linked to biogeochemical cycles, yet resolving root water transport dynamics has been a particularly daunting task. Our objectives were to demonstrate the ability to non-invasively monitor individual root functionality and water fluxes within 1-3-week old Zea mays L. (maize) and Panicum virgatum L. (switchgrass) seedlings using neutron imaging. Seedlings were propagated in a growth chamber adjacent to the HFIR CG1 Beam Line at Oak Ridge National Laboratory in cylindrical or plate-like aluminum chambers containing sand. Seedlings were maintained under fairly dry conditions, with water added only to replace daily evapotranspiration. Plants were placed into the high flux cold neutron beam line and injections of H2O or deuterium oxide (D2O) were tracked through the soil and root systems by collecting consecutive CCD radiographs through time. Water fluxes within the root systems were manipulated by cycling on a growth lamp that altered foliar demand for water and thus internal water potential driving forces. 2D and 3D neutron radiography readily illuminated root structure, root growth, and relative plant and soil water content. 2D pulse-chase irrigation experiments with H2O and D2O, which have different neutron cross sections and thus differences in resulting image contrast, successfully allowed observation of uptake and mass flow of water within the root system. After irrigation there was rapid root water uptake from the newly wetted soil, followed by progressive hydraulic redistribution of water through the root systems to roots terminating in dry soil. Water flux within individual roots responded differentially to foliar illumination based on internal water potential gradients. Using 2D radiography, absolute fluxes of H2O or D2O through the system could not be easily determined since neutron attenuation through the sample was dependent on unknown and dynamic magnitudes of both D and H

  19. Full counting statistics of transport electrons through a two-level quantum dot with spin–orbit coupling

    SciTech Connect

    Wang, Z.M.; Xue, H.B.; Xue, N.T.; Liang, J.-Q.

    2015-02-15

    We study the full counting statistics of transport electrons through a semiconductor two-level quantum dot with Rashba spin–orbit (SO) coupling, which acts as a nonabelian gauge field and thus induces the electron transition between two levels along with the spin flip. By means of the quantum master equation approach, shot noise and skewness are obtained at finite temperature with two-body Coulomb interaction. We particularly demonstrate the crucial effect of SO coupling on the super-Poissonian fluctuation of transport electrons, in terms of which the SO coupling can be probed by the zero-frequency cumulants. While the charge currents are not sensitive to the SO coupling.

  20. The SLC36 family of proton-coupled amino acid transporters and their potential role in drug transport

    PubMed Central

    Thwaites, David T; Anderson, Catriona MH

    2011-01-01

    Members of the solute carrier (SLC) 36 family are involved in transmembrane movement of amino acids and derivatives. SLC36 consists of four members. SLC36A1 and SLC36A2 both function as H+-coupled amino acid symporters. SLC36A1 is expressed at the luminal surface of the small intestine but is also commonly found in lysosomes in many cell types (including neurones), suggesting that it is a multipurpose carrier with distinct roles in different cells including absorption in the small intestine and as an efflux pathway following intralysosomal protein breakdown. SLC36A1 has a relatively low affinity (Km 1–10 mM) for its substrates, which include zwitterionic amino and imino acids, heterocyclic amino acids and amino acid-based drugs and derivatives used experimentally and/or clinically to treat epilepsy, schizophrenia, bacterial infections, hyperglycaemia and cancer. SLC36A2 is expressed at the apical surface of the human renal proximal tubule where it functions in the reabsorption of glycine, proline and hydroxyproline. SLC36A2 also transports amino acid derivatives but has a narrower substrate selectivity and higher affinity (Km 0.1–0.7 mM) than SLC36A1. Mutations in SLC36A2 lead to hyperglycinuria and iminoglycinuria. SLC36A3 is expressed only in testes and is an orphan transporter with no known function. SLC36A4 is widely distributed at the mRNA level and is a high-affinity (Km 2–3 µM) transporter for proline and tryptophan. We have much to learn about this family of transporters, but from current knowledge, it seems likely that their function will influence the pharmacokinetic profiles of amino acid-based drugs by mediating transport in both the small intestine and kidney. LINKED ARTICLES This article is part of a themed section on Transporters. To view the other articles in this section visit http://dx.doi.org/10.1111/bph.2011.164.issue-7 PMID:21501141

  1. Operator-splitting errors in coupled reactive transport codes for flow and transport under atmospheric boundary conditions or layered soil profiles

    Technology Transfer Automated Retrieval System (TEKTRAN)

    One possible way of integrating subsurface flow and transport processes with (bio)geochemical reactions is to couple by means of an operator-splitting approach two completely separate codes, one for variably-saturated flow and solute transport and one for equilibrium and kinetic biogeochemical react...

  2. A Model to Couple Flow, Thermal and Reactive Chemical Transport, and Geo-mechanics in Variably Saturated Media

    NASA Astrophysics Data System (ADS)

    Yeh, G. T.; Tsai, C. H.

    2015-12-01

    This paper presents the development of a THMC (thermal-hydrology-mechanics-chemistry) process model in variably saturated media. The governing equations for variably saturated flow and reactive chemical transport are obtained based on the mass conservation principle of species transport supplemented with Darcy's law, constraint of species concentration, equation of states, and constitutive law of K-S-P (Conductivity-Degree of Saturation-Capillary Pressure). The thermal transport equation is obtained based on the conservation of energy. The geo-mechanic displacement is obtained based on the assumption of equilibrium. Conventionally, these equations have been implicitly coupled via the calculations of secondary variables based on primary variables. The mechanisms of coupling have not been obvious. In this paper, governing equations are explicitly coupled for all primary variables. The coupling is accomplished via the storage coefficients, transporting velocities, and conduction-dispersion-diffusion coefficient tensor; one set each for every primary variable. With this new system of equations, the coupling mechanisms become clear. Physical interpretations of every term in the coupled equations will be discussed. Examples will be employed to demonstrate the intuition and superiority of these explicit coupling approaches. Keywords: Variably Saturated Flow, Thermal Transport, Geo-mechanics, Reactive Transport.

  3. Functional characterization of a Na(+)-coupled dicarboxylate transporter from Bacillus licheniformis.

    PubMed

    Strickler, Melodie A; Hall, Jason A; Gaiko, Olga; Pajor, Ana M

    2009-12-01

    The Na(+)-coupled dicarboxylate transporter, SdcL, from Bacillus licheniformis is a member of the divalent anion/Na(+) symporter (DASS) family that includes the bacterial Na(+)/dicarboxylate cotransporter SdcS (from Staphyloccocus aureus) and the mammalian Na(+)/dicarboxylate cotransporters, NaDC1 and NaDC3. The transport properties of SdcL produced in Escherichia coli are similar to those of its prokaryotic and eukaryotic counterparts, involving the Na(+)-dependent transport of dicarboxylates such as succinate or malate across the cytoplasmic membrane with a K(m) of approximately 6 microM. SdcL may also transport aspartate, alpha-ketoglutarate and oxaloacetate with low affinity. The cotransport of Na(+) and dicarboxylate by SdcL has an apparent stoichiometry of 2:1, and a K(0.5) for Na(+) of 0.9 mM. Our findings represent the characterization of another prokaryotic protein of the DASS family with transport properties similar to its eukaryotic counterparts, but with a broader substrate specificity than other prokaryotic DASS family members. The broader range of substrates carried by SdcL may provide insight into domains of the protein that allow a more flexible or larger substrate binding pocket.

  4. Modeling the coupled mechanics, transport, and growth processes in collagen tissues.

    SciTech Connect

    Holdych, David J.; Nguyen, Thao D.; Klein, Patrick A.; in't Veld, Pieter J.; Stevens, Mark Jackson

    2006-11-01

    The purpose of this project is to develop tools to model and simulate the processes of self-assembly and growth in biological systems from the molecular to the continuum length scales. The model biological system chosen for the study is the tendon fiber which is composed mainly of Type I collagen fibrils. The macroscopic processes of self-assembly and growth at the fiber scale arise from microscopic processes at the fibrillar and molecular length scales. At these nano-scopic length scales, we employed molecular modeling and simulation method to characterize the mechanical behavior and stability of the collagen triple helix and the collagen fibril. To obtain the physical parameters governing mass transport in the tendon fiber we performed direct numerical simulations of fluid flow and solute transport through an idealized fibrillar microstructure. At the continuum scale, we developed a mixture theory approach for modeling the coupled processes of mechanical deformation, transport, and species inter-conversion involved in growth. In the mixture theory approach, the microstructure of the tissue is represented by the species concentration and transport and material parameters, obtained from fibril and molecular scale calculations, while the mechanical deformation, transport, and growth processes are governed by balance laws and constitutive relations developed within a thermodynamically consistent framework.

  5. Pyridoxamine is a substrate of the energy-coupling factor transporter HmpT

    PubMed Central

    Wang, Tingliang; de Jesus, Armando Jerome; Shi, Yigong; Yin, Hang

    2015-01-01

    Energy-coupling factor (ECF) transporters belong to a novel family of proteins that forms a subset within the ATP-binding cassette (ABC) transporter family. These proteins are responsible for the uptake of micronutrients in bacteria. ECF transporters are composed of four proteins: the A- and A′-components, the T-component and the S-component. One of the ECF transporters, named HmpT, was crystallized in the apo form with all four components. It is currently unknown whether HmpT serves as a transporter for hydroxymethyl pyrimidine or the different forms of vitamin B6 (pyridoxine, pyridoxal or pyridoxamine). Using a combination of molecular dynamics (MD) simulations and mass spectrometry, we have identified pyridoxamine to be the preferred substrate of HmpT. Mass spectra show that the mass of the substrate from the HmpT–substrate complex matches that of pyridoxamine. MD simulations likewise indicate that pyridoxamine interacts most strongly with most of the conserved residues of the S-component (Glu 41, His 84 and Gln 43) compared with the other vitamin B6 forms. Furthermore, the simulations have implied that loops 1 and 5 of the S-component can participate in the gating action for HmpT. PMID:27462413

  6. Kinetic modeling of microbially-driven redox chemistry of radionuclides in subsurface environments: coupling transport, microbial metabolism and geochemistry.

    PubMed

    Wang, Y; Papenguth, H W

    2001-02-01

    Microbial reactions play an important role in regulating pore water chemistry as well as secondary mineral distribution in many subsurface systems and, therefore, may directly impact radionuclide migration in those systems. This paper presents a general modeling approach to couple microbial metabolism, redox chemistry, and radionuclide transport in a subsurface environment. To account for the likely achievement of quasi-steady state biomass accumulations in subsurface environments, a modification to the traditional microbial growth kinetic equation is proposed. The conditions for using biogeochemical models with or without an explicit representation of biomass growth are clarified. Based on the general approach proposed in this paper, the couplings of uranium reactions with biogeochemical processes are incorporated into computer code BIORXNTRN Version 2.0. The code is then used to simulate a subsurface contaminant migration scenario, in which a water flow containing both uranium and a complexing organic ligand is recharged into an oxic carbonate aquifer. The model simulation shows that Mn and Fe oxyhydroxides may vary significantly along a flow path. The simulation also shows that uranium(VI) can be reduced and therefore immobilized in the anoxic zone created by microbial degradation.

  7. Interrelation of ethylene glycol, urea and water transport in the red cell.

    PubMed

    Toon, M R; Solomon, A K

    1987-04-23

    The reflection coefficient, sigma j, which measures the coupling between the jth solute and water transport across a semipermeable membrane, varies between 0 and 1.0. Values of sigma j significantly less than 1.0 provide irreversible thermodynamic proof that there is coupling between the transport of solute and solvent and thus that they share a common pathway. We have developed an improved method for measuring sigma and have used it to determine that sigma ethylene glycol = 0.71 +/- 0.03 and sigma urea = 0.65 +/- 0.03, in agreement with many, but not all, previous determinations. Since both of these values are significantly lower than 1.0, they show that there is a common ethylene glycol/water pathway and a common urea/water pathway. Addition of first one and then two methyl groups to urea increases sigma to 0.89 +/- 0.04 for methylurea and 0.98 +/- 0.4 for 1,3-dimethylurea, consistent with passage through an aqueous pore with a sharp cutoff in the 6-7 A region. PMID:3567182

  8. Structural basis of water-specific transport through the AQP1 water channel

    NASA Astrophysics Data System (ADS)

    Sui, Haixin; Han, Bong-Gyoon; Lee, John K.; Walian, Peter; Jap, Bing K.

    2001-12-01

    Water channels facilitate the rapid transport of water across cell membranes in response to osmotic gradients. These channels are believed to be involved in many physiological processes that include renal water conservation, neuro-homeostasis, digestion, regulation of body temperature and reproduction. Members of the water channel superfamily have been found in a range of cell types from bacteria to human. In mammals, there are currently 10 families of water channels, referred to as aquaporins (AQP): AQP0-AQP9. Here we report the structure of the aquaporin 1 (AQP1) water channel to 2.2Å resolution. The channel consists of three topological elements, an extracellular and a cytoplasmic vestibule connected by an extended narrow pore or selectivity filter. Within the selectivity filter, four bound waters are localized along three hydrophilic nodes, which punctuate an otherwise extremely hydrophobic pore segment. This unusual combination of a long hydrophobic pore and a minimal number of solute binding sites facilitates rapid water transport. Residues of the constriction region, in particular histidine 182, which is conserved among all known water-specific channels, are critical in establishing water specificity. Our analysis of the AQP1 pore also indicates that the transport of protons through this channel is highly energetically unfavourable.

  9. Woody debris transport modelling by a coupled DE-SW approach

    NASA Astrophysics Data System (ADS)

    Persi, Elisabetta; Petaccia, Gabriella; Sibilla, Stefano

    2016-04-01

    The presence of wood in rivers is gaining more and more attention: on one side, the inclusion of woody debris in streams is emphasized for its ecological benefits; on the other hand, particular attention must be paid to its management, not to affect hydraulic safety. Recent events have shown that wood can be mobilized during floodings (Comiti et al. 2008, Lange and Bezzola 2006), aggravating inundations, in particular near urban areas. For this reason, the inclusion of woody debris influence on the prediction of flooded areas is an important step toward the reduction of hydraulic risk. Numerical modelling plays an important role to this purpose. Ruiz-Villanueva et al. (2014) use a two-dimensional numerical model to calculate the kinetics of cylindrical woody debris transport, taking into account also the hydrodynamic effects of wood. The model here presented couples a Discrete Element approach (DE) for the calculation of motion of a cylindrical log with the solution of the Shallow Water Equations (SW), in order to simulate woody debris transport in a two-dimensional stream. In a first step, drag force, added mass force and side force are calculated from flow and log velocities, assuming a reference area and hydrodynamic coefficients taken from literature. Then, the equations of dynamics are solved to model the planar roto-translation of the wooden cylinder. Model results and its physical reliability are clearly affected by the values of the drag and side coefficients, which in turn depend upon log submergence and angle towards the flow direction. Experimental studies to evaluate drag and side coefficients can be found for a submerged cylinder, with various orientations (Gippel et al. 1996; Hoang et al. 2015). To extend such results to the case of a floating (non-totally submerged) cylinder, the authors performed a series of laboratory tests whose outcomes are implemented in the proposed DE-SW model, to assess the effects of these values on the dynamic of woody

  10. Modeling greenhouse gas emissions and nutrient transport in managed arable soils with a fully coupled hydrology-biogeochemical modeling system

    NASA Astrophysics Data System (ADS)

    Haas, Edwin; Klatt, Steffen; Kiese, Ralf; Butterbach-Bahl, Klaus; Kraft, Philipp; Breuer, Lutz

    2015-04-01

    The use of mineral nitrogen fertilizer sustains the global food production and therefore the livelihood of human kind. The rise in world population will put pressure on the global agricultural system to increase its productivity leading most likely to an intensification of mineral nitrogen fertilizer use. The fate of excess nitrogen and its distribution within landscapes is manifold. Process knowledge on the site scale has rapidly grown in recent years and models have been developed to simulate carbon and nitrogen cycling in managed ecosystems on the site scale. Despite first regional studies, the carbon and nitrogen cycling on the landscape or catchment scale is not fully understood. In this study we present a newly developed modelling approach by coupling the fully distributed hydrology model CMF (catchment modelling framework) to the process based regional ecosystem model LandscapeDNDC for the investigation of hydrological processes and carbon and nitrogen transport and cycling, with a focus on nutrient displacement and resulting greenhouse gas emissions in various virtual landscapes / catchment to demonstrate the capabilities of the modelling system. The modelling system was applied to simulate water and nutrient transport at the at the Yanting Agro-ecological Experimental Station of Purple Soil, Sichuan province, China. The catchment hosts cypress forests on the outer regions, arable fields on the sloping croplands cultivated with wheat-maize rotations and paddy rice fields in the lowland. The catchment consists of 300 polygons vertically stratified into 10 soil layers. Ecosystem states (soil water content and nutrients) and fluxes (evapotranspiration) are exchanged between the models at high temporal scales (hourly to daily) forming a 3-dimensional model application. The water flux and nutrients transport in the soil is modelled using a 3D Richards/Darcy approach for subsurface fluxes with a kinematic wave approach for surface water runoff and the

  11. Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

    NASA Astrophysics Data System (ADS)

    Kocharian, Armen N.; Fernando, Gayanath W.; Fang, Kun; Palandage, Kalum; Balatsky, Alexander V.

    2016-05-01

    Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges and opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.

  12. Oxide ion transport for selective oxidative coupling of methane with new membrane reactor

    SciTech Connect

    Nozaki, Takao; Fujimoto, Kaoru . Dept. of Synthetic Chemistry)

    1994-05-01

    Oxidative coupling of methane was conducted by using membrane reactors. The nonporous membrane film that consisted of PbO modified by alkaline or alkaline earth compound was supported on porous SiO[sub 2]-Al[sub 2]O[sub 3] tube. Higher hydrocarbons were successfully synthesized with high selectivity (about 90%). A kinetic analysis was conducted to clarify whether oxide ion transportation through PbO film participated in the oxidative coupling of methane. The evaluated value of the diffusion coefficient of oxide ion transport based on the methane oxidation agreed well with that of published data. The simulated gradient of the oxide ion concentration through the PbO membrane agreed well with that measured by electron probe X-ray microanalyzer. A transient response simulated by using kinetic parameters evaluated from steady-state analysis also agreed well with the experiment. These results prove the validity of the reaction model that consists of surface reactions of methane with oxide ion which is transferred from inside to outside of the membrane reactor. Alkali modifiers on the PbO membrane surface exhibited a promotional effect on the surface reaction of methane coupling. Another membrane reactor containing Bi[sub 2]O[sub 3] showed higher activity than the PbO membrane.

  13. Ethylene Enhances Water Transport in Hypoxic Aspen1

    PubMed Central

    Kamaluddin, Mohammed; Zwiazek, Janusz J.

    2002-01-01

    Water transport was examined in solution culture grown seedlings of aspen (Populus tremuloides) after short-term exposures of roots to exogenous ethylene. Ethylene significantly increased stomatal conductance, root hydraulic conductivity (Lp), and root oxygen uptake in hypoxic seedlings. Aerated roots that were exposed to ethylene also showed enhanced Lp. An ethylene action inhibitor, silver thiosulphate, significantly reversed the enhancement of Lp by ethylene. A short-term exposure of excised roots to ethylene significantly enhanced the root water flow (Qv), measured by pressurizing the roots at 0.3 MPa. The Qv values in ethylene-treated roots declined significantly when 50 μm HgCl2 was added to the root medium and this decline was reversed by the addition of 20 mm 2-mercaptoethanol. The results suggest that the response of Qv to ethylene involves mercury-sensitive water channels and that root-absorbed ethylene enhanced water permeation through roots, resulting in an increase in root water transport and stomatal opening in hypoxic seedlings. PMID:11891251

  14. Structures of a Na+-coupled, substrate-bound MATE multidrug transporter.

    PubMed

    Lu, Min; Symersky, Jindrich; Radchenko, Martha; Koide, Akiko; Guo, Yi; Nie, Rongxin; Koide, Shohei

    2013-02-01

    Multidrug transporters belonging to the multidrug and toxic compound extrusion (MATE) family expel dissimilar lipophilic and cationic drugs across cell membranes by dissipating a preexisting Na(+) or H(+) gradient. Despite its clinical relevance, the transport mechanism of MATE proteins remains poorly understood, largely owing to a lack of structural information on the substrate-bound transporter. Here we report crystal structures of a Na(+)-coupled MATE transporter NorM from Neisseria gonorrheae in complexes with three distinct translocation substrates (ethidium, rhodamine 6G, and tetraphenylphosphonium), as well as Cs(+) (a Na(+) congener), all captured in extracellular-facing and drug-bound states. The structures revealed a multidrug-binding cavity festooned with four negatively charged amino acids and surprisingly limited hydrophobic moieties, in stark contrast to the general belief that aromatic amino acids play a prominent role in multidrug recognition. Furthermore, we discovered an uncommon cation-π interaction in the Na(+)-binding site located outside the drug-binding cavity and validated the biological relevance of both the substrate- and cation-binding sites by conducting drug resistance and transport assays. Additionally, we uncovered potential rearrangement of at least two transmembrane helices upon Na(+)-induced drug export. Based on our structural and functional analyses, we suggest that Na(+) triggers multidrug extrusion by inducing protein conformational changes rather than by directly competing for the substrate-binding amino acids. This scenario is distinct from the canonical antiport mechanism, in which both substrate and counterion compete for a shared binding site in the transporter. Collectively, our findings provide an important step toward a detailed and mechanistic understanding of multidrug transport. PMID:23341609

  15. Multicomponent transport with coupled geochemical and microbiological reactions: model description and example simulations

    NASA Astrophysics Data System (ADS)

    Tebes-Stevens, Caroline; J. Valocchi, Albert; VanBriesen, Jeanne M.; Rittmann, Bruce E.

    1998-08-01

    A reactive transport code (FEREACT) has been developed to examine the coupled effects of two-dimensional steady-state groundwater flow, equilibrium aqueous speciation reactions, and kinetically-controlled interphase reactions. The model uses an iterative two-step (SIA-1) solution algorithm to incorporate the effects of the geochemical and microbial reaction processes in the governing equation for solute transport in the subsurface. This SIA-1 method improves upon the convergence behavior of the traditional sequential iterative approach (SIA) through the inclusion of an additional first-order term from the Taylor Series expansion of the kinetic reaction rate expressions. The ability of FEREACT to simulate coupled reactive processes was demonstrated by modeling the transport of a radionuclide (cobalt, 60Co 2+) and an organic ligand (ethylenediaminetetraacetate, EDTA 4-) through a column packed with an iron oxide-coated sand. The reaction processes considered in this analysis included equilibrium aqueous speciation reactions and three types of kinetic reactions: adsorption, surface dissolution, and biodegradation.

  16. Integrating Water Flow, Solute Transport and Crop Production Models At The Farm-scale

    NASA Astrophysics Data System (ADS)

    Assinck, F. B. T.; de Vos, J. A.

    Minimising nitrate pollution of ground and surface water and optimising agricultural yields are problems which have to be addressed at the farm-scale. However, simulation models usually operate at the field-scale. We coupled the subsurface hydrology model SWAP with other existing deterministic (sub)models for solute transport, organic mat- ter dynamics, crop growth, and dairy farm management at the farm-scale, resulting in the model WATERPAS. The (sub)models are coupled in a Framework environment obeying the principles of object oriented modelling. Based on daily weather data, groundwater regimes, soil and farm characteristics WATERPAS is able to simulate the water and nutrient balances, grass production, economical benefits, nitrate leaching and greenhouse gas emissions at a farm. Problems of coupling, such as data-transfer, quality checks, over-parameterisation, complexity and sensitivity of the systems are discussed. Application of deducted simpler models and expert judgement can be use- ful for practical use. However, we believe that integrated models are a powerful tool to understand the complex relationships between the different processes. It also gives opportunities to perform scenario analysis for future boundary conditions, i.e. due to changing farm management, (sea) water levels and climate change.

  17. Greenhouse gas simulations with a coupled meteorological and transport model: the predictability of CO2

    NASA Astrophysics Data System (ADS)

    Polavarapu, Saroja M.; Neish, Michael; Tanguay, Monique; Girard, Claude; de Grandpré, Jean; Semeniuk, Kirill; Gravel, Sylvie; Ren, Shuzhan; Roche, Sébastien; Chan, Douglas; Strong, Kimberly

    2016-09-01

    A new model for greenhouse gas transport has been developed based on Environment and Climate Change Canada's operational weather and environmental prediction models. When provided with realistic posterior fluxes for CO2, the CO2 simulations compare well to NOAA's CarbonTracker fields and to near-surface continuous measurements, columns from the Total Carbon Column Observing Network (TCCON) and NOAA aircraft profiles. This coupled meteorological and tracer transport model is used to study the predictability of CO2. Predictability concerns the quantification of model forecast errors and thus of transport model errors. CO2 predictions are used to compute model-data mismatches when solving flux inversion problems and the quality of such predictions is a major concern. Here, the loss of meteorological predictability due to uncertain meteorological initial conditions is shown to impact CO2 predictability. The predictability of CO2 is shorter than that of the temperature field and increases near the surface and in the lower stratosphere. When broken down into spatial scales, CO2 predictability at the very largest scales is mainly due to surface fluxes but there is also some sensitivity to the land and ocean surface forcing of meteorological fields. The predictability due to the land and ocean surface is most evident in boreal summer when biospheric uptake produces large spatial gradients in the CO2 field. This is a newly identified source of uncertainty in CO2 predictions but it is expected to be much less significant than uncertainties in fluxes. However, it serves as an upper limit for the more important source of transport error and loss of predictability, which is due to uncertain meteorological analyses. By isolating this component of transport error, it is demonstrated that CO2 can only be defined on large spatial scales due to the presence of meteorological uncertainty. Thus, for a given model, there is a spatial scale below which fluxes cannot be inferred simply

  18. Co-regulation of water and K(+) transport in sunflower plants during water stress recovery.

    PubMed

    Benlloch, Manuel; Benlloch-González, María

    2016-06-01

    16-day-old sunflower (Helianthus annuus L.) plants were subjected to deficit irrigation for 12 days. Following this period, plants were rehydrated for 2 days to study plant responses to post-stress recovery. The moderate water stress treatment applied reduced growth in all plant organs and the accumulation of K(+) in the shoot. After the rehydration period, the stem recovered its growth and reached a similar length to the control, an effect which was not observed in either root or leaves. Moreover, plant rehydration after water stress favored the accumulation of K(+) in the apical zone of the stem and expanding leaves. In the roots of plants under water stress, watering to field capacity, once the plants were de- topped, rapidly favored K(+) and water transport in the excised roots. This quick and short-lived response was not observed in roots of plants recovered from water stress for 2 days. These results suggest that the recovery of plant growth after water stress is related to coordinated water and K(+) transport from the root to the apical zone of the ​​stem and expanding leaves. This stimulation of K(+) transport in the root and its accumulation in the cells of the growing zones of the ​​stem must be one of the first responses induced in the plant during water stress recovery. PMID:27016874

  19. Co-regulation of water and K(+) transport in sunflower plants during water stress recovery.

    PubMed

    Benlloch, Manuel; Benlloch-González, María

    2016-06-01

    16-day-old sunflower (Helianthus annuus L.) plants were subjected to deficit irrigation for 12 days. Following this period, plants were rehydrated for 2 days to study plant responses to post-stress recovery. The moderate water stress treatment applied reduced growth in all plant organs and the accumulation of K(+) in the shoot. After the rehydration period, the stem recovered its growth and reached a similar length to the control, an effect which was not observed in either root or leaves. Moreover, plant rehydration after water stress favored the accumulation of K(+) in the apical zone of the stem and expanding leaves. In the roots of plants under water stress, watering to field capacity, once the plants were de- topped, rapidly favored K(+) and water transport in the excised roots. This quick and short-lived response was not observed in roots of plants recovered from water stress for 2 days. These results suggest that the recovery of plant growth after water stress is related to coordinated water and K(+) transport from the root to the apical zone of the ​​stem and expanding leaves. This stimulation of K(+) transport in the root and its accumulation in the cells of the growing zones of the ​​stem must be one of the first responses induced in the plant during water stress recovery.

  20. Structural basis of GDP release and gating in G protein coupled Fe[superscript 2+] transport

    SciTech Connect

    Guilfoyle, Amy; Maher, Megan J.; Rapp, Mikaela; Clarke, Ronald; Harrop, Stephen; Jormakka, Mika

    2009-09-29

    G proteins are key molecular switches in the regulation of membrane protein function and signal transduction. The prokaryotic membrane protein FeoB is involved in G protein coupled Fe{sup 2+} transport, and is unique in that the G protein is directly tethered to the membrane domain. Here, we report the structure of the soluble domain of FeoB, including the G protein domain, and its assembly into an unexpected trimer. Comparisons between nucleotide free and liganded structures reveal the closed and open state of a central cytoplasmic pore, respectively. In addition, these data provide the first observation of a conformational switch in the nucleotide-binding G5 motif, defining the structural basis for GDP release. From these results, structural parallels are drawn to eukaryotic G protein coupled membrane processes.

  1. Coupled Aerodynamic and Structural Sensitivity Analysis of a High-Speed Civil Transport

    NASA Technical Reports Server (NTRS)

    Mason, B. H.; Walsh, J. L.

    2001-01-01

    An objective of the High Performance Computing and Communication Program at the NASA Langley Research Center is to demonstrate multidisciplinary shape and sizing optimization of a complete aerospace vehicle configuration by using high-fidelity, finite-element structural analysis and computational fluid dynamics aerodynamic analysis. In a previous study, a multi-disciplinary analysis system for a high-speed civil transport was formulated to integrate a set of existing discipline analysis codes, some of them computationally intensive, This paper is an extension of the previous study, in which the sensitivity analysis for the coupled aerodynamic and structural analysis problem is formulated and implemented. Uncoupled stress sensitivities computed with a constant load vector in a commercial finite element analysis code are compared to coupled aeroelastic sensitivities computed by finite differences. The computational expense of these sensitivity calculation methods is discussed.

  2. The efficiency of membrane transport of vitamin B6 coupled to poly(ester amine) gene transporter and transfection in cancer cells.

    PubMed

    Pandey, Shambhavi; Garg, Pankaj; Lim, Ki Taek; Kim, Jangho; Choung, Yun-Hoon; Choi, Yun-Jaie; Choung, Pill-Hoon; Cho, Chong-Su; Chung, Jong Hoon

    2013-05-01

    Vitamin B6 (VB6) plays an essential role as a coenzyme in various cellular metabolic functions, including DNA biosynthesis for cellular growth and proliferation. VB6 is taken up by cells through facilitated diffusion via VB6 transporting membrane carrier (VTC). In this study, we demonstrated that the VB6-coupled poly(ester amine) (VBPEA) gene transporter utilizes this uptake mechanism, leading to enhanced vector transport inside the rapidly proliferating cancer cells with relatively high affinity. Physicochemical characterization, cell viability assays, and transfection studies showed VBPEA to meet the standards of a good transfection agent. Competitive inhibition of VBPEA uptake by its structural analog 4'-deoxypyridoxine hydrochloride revealed the involvement of VB6 specific transporting membrane carrier in VBPEA internalization in tumor cells. VBPEA elicit higher transfection levels in lung cancer cells than in normal lung cells, indicating that cancer cells which have a high demand for VB6, have a higher affinity for VB6-coupled vector. VB6 coupling to the gene transporter is important to enforce a high level of VTC-mediated endocytosis compared to VB6 alone. This system illustrated how understanding of the VB6 membrane transporter specificity allowed for the design of a VB6-coupled gene transporter with accelerated transfection activity in cancer cells owing to an advanced mode of internalization. PMID:23425622

  3. Molecular level water and solute transport in reverse osmosis membranes

    NASA Astrophysics Data System (ADS)

    Lueptow, Richard M.; Shen, Meng; Keten, Sinan

    2015-11-01

    The water permeability and rejection characteristics of six solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polymeric reverse osmosis (RO) membrane using non-equilibrium molecular dynamics simulations. Results indicate that water flux increases with an increasing fraction of percolated free volume in the membrane polymer structure. Solute molecules display Brownian motion and hop from pore to pore as they pass through the membrane. The solute rejection depends on both the size of the solute molecule and the chemical interaction of the solute with water and the membrane. When the open spaces in the polymeric structure are such that solutes have to shed at least one water molecule from their solvation shell to pass through the membrane molecular structure, the water-solute pair interaction energy governs solute rejection. Organic solutes more easily shed water molecules than ions to more readily pass through the membrane. Hydrogen-bonding sites for molecules like urea also lead to a higher rejection. These findings underline the importance of the solute's solvation shell and solute-water-membrane chemistry in solute transport and rejection in RO membranes. Funded by the Institute for Sustainability and Energy at Northwestern with computing resources from XSEDE (NSF grant ACI-1053575).

  4. Water, heat and salt transport through the Strait of Otranto

    NASA Astrophysics Data System (ADS)

    Yari, Sadegh; Gačić, Miroslav; Kovačević, Vedrana; Cardin, Vanessa

    2010-05-01

    The water, heat and salt transports through the Strait of Otranto are estimated applying direct method to historical current and hydrographical data (from December 94 through November 95). A variational inverse method based on a variational principle and a finite element solver is used to reconstruct the current, temperature and salinity fields across the Strait section from sparse measurements. The mean annual inflow and outflow water transport rates are estimated as 0.901±0.039 Sv and -0.939±0.315 Sv, respectively, and the net transport for the period of study is equal to -0.032±0.208 Sv. Thus, on a yearly time interval, the inflow and the outflow are practically compensated. The heat and salt transports due to advection process are estimated for five monthly periods, namely December 1994, February, May, August and November 1995. Considering these five periods representative of the seasonal cycle during the year, their average values show that there is a net heat advection into the Adriatic Sea on a yearly basis. The estimated value of advected heat and the corresponding error are 2.408±0.490 TW, which is equivalent to a heat gain of 17.37±3.53 W m-2 for the whole basin. This value is compared to the heat loss of -36±152 (std) W m-2 through the air-sea interface calculated by means of bulk formulas over the Adriatic Sea. The two values are expected to be balance each other in order to close the heat budget of the basin. The possible reasons for this difference to occur are discussed. On a yearly basis, the salt transport is estimated as an input of salt equal to 0.05×106 Kg s-1. The average annual fresh water budget is estimated as -0.002 Sv, equivalent to the mass of fresh water of 2.00×106Kg s-1 or to the level of 0.45 m yr-1 for the entire Adriatic Sea. The import of salt that is less than the gain of fresh water is in agreement with the fact that the Adriatic Sea is a dilution basin.

  5. Impact of water table fluctuations on water flow and solute transport in different porous media

    NASA Astrophysics Data System (ADS)

    Rühle, Franziska; Zentner, Nadine; Stumpp, Christine

    2013-04-01

    The interface between saturated and unsaturated zone is dynamic and varies spatially and temporally resulting in fluctuations of the water table. Still, little is known about transport processes under transient flow conditions at this interface and how the processes are affected by altering the water table. In order to understand transport and fate of dissolved contaminants into the groundwater and consequently the quality of groundwater, improved understanding about hydrological processes at the dynamic interface between unsaturated and saturated zone is needed. The objective of this study was to investigate the impact of water table fluctuations on one-dimensional vertical flow and solute transport in different sediments. Therefore, flow-through columns (length=50cm, diameter=9cm), filled with glass beads of different grain sizes (smaller=0.4-0.6mm, coarser=1.0-1.5mm), were constantly irrigated at 12 cm/d. Several multi-tracer experiments were conducted with a statically fixed water table and compared to experiments where the water table was fluctuated in upward and downward direction. Data modeling was performed with a lumped parameter model to simulate hydrological fluxes and to determine transport parameters. Our results showed that most tracer breakthrough curves were well simulated indicating that the systems were at steady state. The results showed that under certain hydrological conditions water table fluctuations lead to increased dispersivity. It is suggested that a falling water table can cause increased spreading when the decline is faster than the water flux resulting in a more extensive solute distribution over depth. Further, it was observed that a rising water table can cause higher tracer spreading due to diffusive solute exchange in coarse sediments with immobile water regions. In conclusion, spatial and temporal variability of the interface between vadose zone and groundwater contribute to spreading of solutes and therefore have to be considered

  6. Coupled Geochemical and Reactive Transport Modeling of Organic Contaminants in a Pyrite-Rich Aquifer

    NASA Astrophysics Data System (ADS)

    Sarioglu, S. M.; Copty, N. K.

    2004-12-01

    Although pH is recognized as a key factor influencing bacterial activity, existing groundwater transport models generally do not directly account for the effect of pH on the biodegradation of organic compounds. The purpose of this study is to develop a coupled reactive transport and geochemical model that explicitly incorporates the effect of spatial and temporal variations of the pH on the biodegradation of organic contaminants. The model consists of two modules: a transport module and a geochemical module. The transport module uses a Crank-Nicholson finite-difference formulation to solve the groundwater flow and transport equations for the hydrocarbon, dissolved oxygen, microbial mass and all reactive groundwater species influencing the hydrocarbon biodegradation and pH distribution. The geochemical module allows for the simulation of both kinetically defined as well as geochemical equilibrium reactions. The governing non-linear system of equations is solved using an iterative multi-step operator-splitting algorithm. Both modules account for heterogeneity in the definition of the hydrogeological and biochemical parameters. For demonstration, the model is applied to a hypothetical pyrite-rich aquifer contaminated with petroleum hydrocarbons. A commonly used practice for the remediation of aquifers contaminated with petroleum hydrocarbons is the delivery of oxygen for the enhanced aerobic biodegradation of the organic contaminant. However, the presence of pyrite may interfere with the intended purpose of the supplied oxygen, leading to undesirable side effects. Specifically, oxygen readily reacts with the sulfide minerals leading to depletion of oxygen and acidification of the subsurface environment and, subsequently, the inadvertent inhibition of the microbial activity. The developed coupled geochemical and reactive transport model is used to quantify these processes and assess the dominance of the various chemical reactions. Both abiotic and biotic pyrite

  7. Impact of water table fluctuations on water flow and solute transport in 1D column systems

    NASA Astrophysics Data System (ADS)

    Rühle, F.; Stumpp, C.

    2012-04-01

    Although hydrological processes and mass fluxes in the unsaturated and saturated zone have been well studied separately, little is known about transition processes between these zones. Since the transition zone is dynamic and varies spatially and temporally with fluctuations of the water table, water flow and solute transport are believed to vary dynamically, too. This may influence the transport and fate of dissolved contaminants and consequently the quality of groundwater. In order to protect and maintain drinking water resources, improved understanding about hydrological processes at the dynamic interface between the unsaturated and saturated zone is needed. The objective of this study was to investigate the impact of water table fluctuations on one-dimensional vertical flow and solute transport in laboratory column systems. Therefore, two flow-through columns were constantly irrigated with groundwater at an infiltration rate of 4.7 cm/d. In one column the water table was kept statically fixed in the middle, in the other column the water table was continually fluctuated by regularly raising and lowering the outflow tube. Several multi-tracer experiments were conducted and compared injecting the tracers bromide, deuterium and 18-oxygen at different water levels. Data modelling was performed with a lumped parameter model to simulate the hydrological fluxes. Our results showed that at static water table and similar water fluxes in both columns, structural heterogeneities due to packing lead to differences in solute transport, e.g. different dispersivity. Tracer breakthrough curves were well simulated with the lumped parameter model indicating that the systems were at steady state. When the water table was fluctuated small differences in solute transport were observed. Even with a fluctuating water table the lumped parameter model yielded high modelling accuracy and indicated that under certain hydrological conditions water table fluctuations lead to slightly

  8. Chancellor Water Colloids: Characterization and Radionuclide Associated Transport

    SciTech Connect

    Reimus, Paul William; Boukhalfa, Hakim

    2014-09-26

    Column transport experiments were conducted in which water from the Chancellor nuclear test cavity was transported through crushed volcanic tuff from Pahute Mesa. In one experiment, the cavity water was spiked with solute 137Cs, and in another it was spiked with 239/240Pu(IV) nanocolloids. A third column experiment was conducted with no radionuclide spike at all, although the 137Cs concentrations in the water were still high enough to quantify in the column effluent. The radionuclides strongly partitioned to natural colloids present in the water, which were characterized for size distribution, mass concentration, zeta potential/surface charge, critical coagulation concentration, and qualitative mineralogy. In the spiked water experiments, the unanalyzed portion of the high-concentration column effluent samples were combined and re-injected into the respective columns as a second pulse. This procedure was repeated again for a third injection. Measurable filtration of the colloids was observed after each initial injection of the Chancellor water into the columns, but the subsequent injections (spiked water experiments only) exhibited no apparent filtration, suggesting that the colloids that remained mobile after relatively short transport distances were more resistant to filtration than the initial population of colloids. It was also observed that while significant desorption of 137Cs from the colloids occurred after the first injection in both the spiked and unspiked waters, subsequent injections of the spiked water exhibited much less 137Cs desorption (much greater 137Cs colloid-associated transport). This result suggests that the 137Cs that remained associated with colloids during the first injection represented a fraction that was more strongly adsorbed to the mobile colloids than the initial 137Cs associated with the colloids. A greater amount of the 239/240

  9. Plasmon decay and thermal transport from spin-charge coupling in generic Luttinger liquids.

    PubMed

    Levchenko, Alex

    2014-11-01

    We discuss the violation of spin-charge separation in generic nonlinear Luttinger liquids and investigate its effect on the relaxation and thermal transport of genuine spin-1/2 electron liquids in ballistic quantum wires. We identify basic scattering processes compatible with the symmetry of the problem and conservation laws that lead to the decay of plasmons into the spin modes. We derive a closed set of coupled kinetic equations for the spin-charge excitations and solve the problem of thermal conductance of interacting electrons for an arbitrary relation between the quantum wire length and spin-charge thermalization length. PMID:25415912

  10. Plasmon Decay and Thermal Transport from Spin-Charge Coupling in Generic Luttinger Liquids

    NASA Astrophysics Data System (ADS)

    Levchenko, Alex

    2014-11-01

    We discuss the violation of spin-charge separation in generic nonlinear Luttinger liquids and investigate its effect on the relaxation and thermal transport of genuine spin-1 /2 electron liquids in ballistic quantum wires. We identify basic scattering processes compatible with the symmetry of the problem and conservation laws that lead to the decay of plasmons into the spin modes. We derive a closed set of coupled kinetic equations for the spin-charge excitations and solve the problem of thermal conductance of interacting electrons for an arbitrary relation between the quantum wire length and spin-charge thermalization length.

  11. Parallel processing implementation for the coupled transport of photons and electrons using OpenMP

    NASA Astrophysics Data System (ADS)

    Doerner, Edgardo

    2016-05-01

    In this work the use of OpenMP to implement the parallel processing of the Monte Carlo (MC) simulation of the coupled transport for photons and electrons is presented. This implementation was carried out using a modified EGSnrc platform which enables the use of the Microsoft Visual Studio 2013 (VS2013) environment, together with the developing tools available in the Intel Parallel Studio XE 2015 (XE2015). The performance study of this new implementation was carried out in a desktop PC with a multi-core CPU, taking as a reference the performance of the original platform. The results were satisfactory, both in terms of scalability as parallelization efficiency.

  12. Method and apparatus for measuring coupled flow, transport, and reaction processes under liquid unsaturated flow conditions

    DOEpatents

    McGrail, Bernard P.; Martin, Paul F.; Lindenmeier, Clark W.

    1999-01-01

    The present invention is a method and apparatus for measuring coupled flow, transport and reaction processes under liquid unsaturated flow conditions. The method and apparatus of the present invention permit distinguishing individual precipitation events and their effect on dissolution behavior isolated to the specific event. The present invention is especially useful for dynamically measuring hydraulic parameters when a chemical reaction occurs between a particulate material and either liquid or gas (e.g. air) or both, causing precipitation that changes the pore structure of the test material.

  13. Coupling of radiation transport with the gas dynamics for HYLIFE-II analysis

    SciTech Connect

    Chen, X.M.; Schrock, V.E.; Peterson, P.F.

    1994-11-01

    Gas dynamics in an inertial confinement fusion reactor involves extremely high energy and temperatures. In those temperature range, gaseous radiation can be critical to the dynamics phenomenon. This study presents a method that couples a one-dimensional radiation transfer model with an Eulerian gas dynamics code for HYLIFE-II studies. The results reveal that radiation modifies the shock interaction pattern drastically. Although there are more sophisticated methods of computing one-dimensional radiation transport than the model implemented in current study, the methodology used here is extendible to two-dimensional schemes.

  14. Use of boundary fluxes when simulating solute transport with the MODFLOW ground-water transport process

    USGS Publications Warehouse

    Konikow, L.F.; Hornberger, G.Z.

    2003-01-01

    This report describes modifications to a U.S. Geological Survey (USGS) threedimensional solute-transport model (MODFLOWGWT), which is incorporated into the USGS MODFLOW ground-water model as the Ground- Water Transport (GWT) Process. The modifications improve the capability of MODFLOW-GWT to accurately simulate solute transport in simulations that represent a nonzero flux across an aquifer boundary. In such situations, the new Boundary Flux Package (BFLX) will allow the user flexibility to assign the flux to specific cell faces, although that flexibility is limited for certain types of fluxes (such as recharge and evapotranspiration, which can only be assigned to the top face if either is to be represented as a boundary flux). The approach is consistent with that used in the MODPATH model. The application of the BFLX Package was illustrated using a test case in which the Lake Package was active. The results using the BFLX Package showed noticeably higher magnitudes of velocity in the cells adjacent to the lake than previous results without the BFLX Package. Consequently, solute was transported slightly faster through the lake-aquifer system when the BFLX Package is active. However, the overall solute distributions did not differ greatly from simulations made without using the BFLX Package.

  15. Ion and water transport in charge-modified graphene nanopores

    NASA Astrophysics Data System (ADS)

    Qiu, Ying-Hua; Li, Kun; Chen, Wei-Yu; Si, Wei; Tan, Qi-Yan; Chen, Yun-Fei

    2015-10-01

    Porous graphene has a high mechanical strength and an atomic-layer thickness that makes it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solutions are a type of strong long-range interaction that may greatly influence fluid transport through nanopores. In this study, molecular dynamic simulations were conducted to investigate ion and water transport through 1.05-nm diameter monolayer graphene nanopores, with their edges charge-modified. Our results indicated that these nanopores are selective to counterions when they are charged. As the charge amount increases, the total ionic currents show an increase-decrease profile while the co-ion currents monotonically decrease. The co-ion rejection can reach 76.5% and 90.2% when the nanopores are negatively and positively charged, respectively. The Cl- ion current increases and reaches a plateau, and the Na+ current decreases as the charge amount increases in systems in which Na+ ions act as counterions. In addition, charge modification can enhance water transport through nanopores. This is mainly due to the ion selectivity of the nanopores. Notably, positive charges on the pore edges facilitate water transport much more strongly than negative charges. Project supported by the National Basic Research Program of China (Grant Nos. 2011CB707601 and 2011CB707605), the National Natural Science Foundation of China (Grant No. 50925519), the Fundamental Research Funds for the Central Universities, Funding of Jiangsu Provincial Innovation Program for Graduate Education, China (Grant No. CXZZ13_0087), and the Scientific Research Foundation of Graduate School of Southeast University (Grant No. YBJJ 1322).

  16. Applications of the compensating pressure theory of water transport.

    PubMed

    Canny, M

    1998-07-01

    Some predictions of the recently proposed theory of long-distance water transport in plants (the Compensating Pressure Theory) have been verified experimentally in sunflower leaves. The xylem sap cavitates early in the day under quite small water stress, and the compensating pressure P (applied as the tissue pressure of turgid cells) pushes water into embolized vessels, refilling them during active transpiration. The water potential, as measured by the pressure chamber or psychrometer, is not a measure of the pressure in the xylem, but (as predicted by the theory) a measure of the compensating pressure P. As transpiration increases, P is increased to provide more rapid embolism repair. In many leaf petioles this increase in P is achieved by the hydrolysis of starch in the starch sheath to soluble sugars. At night P falls as starch is reformed. A hypothesis is proposed to explain these observations by pressure-driven reverse osmosis of water from the ground parenchyma of the petiole. Similar processes occur in roots and are manifested as root pressure. The theory requires a pump to transfer water from the soil into the root xylem. A mechanism is proposed by which this pump may function, in which the endodermis acts as a one-way valve and a pressure-confining barrier. Rays and xylem parenchyma of wood act like the xylem parenchyma of petioles and roots to repair embolisms in trees. The postulated root pump permits a re-appraisal of the work done by evaporation during transpiration, leading to the proposal that in tall trees there is no hydrostatic gradient to be overcome in lifting water. Some published observations are re-interpreted in terms of the theory: doubt is cast on the validity of measurements of hydraulic conductance of wood; vulnerability curves are found not to measure the cavitation threshold of water in the xylem, but the osmotic pressure of the xylem parenchyma; if measures of xylem pressure and of hydraulic conductance are both suspect, the accepted

  17. Role of inter-tube coupling and quantum interference on electrical transport in carbon nanotube junctions

    NASA Astrophysics Data System (ADS)

    Tripathy, Srijeet; Bhattacharyya, Tarun Kanti

    2016-09-01

    Due to excellent transport properties, Carbon nanotubes (CNTs) show a lot of promise in sensor and interconnect technology. However, recent studies indicate that the conductance in CNT/CNT junctions are strongly affected by the morphology and orientation between the tubes. For proper utilization of such junctions in the development of CNT based technology, it is essential to study the electronic properties of such junctions. This work presents a theoretical study of the electrical transport properties of metallic Carbon nanotube homo-junctions. The study focuses on discerning the role of inter-tube interactions, quantum interference and scattering on the transport properties on junctions between identical tubes. The electronic structure and transport calculations are conducted with an Extended Hückel Theory-Non Equilibrium Green's Function based model. The calculations indicate conductance to be varying with a changing crossing angle, with maximum conductance corresponding to lattice registry, i.e. parallel configuration between the two tubes. Further calculations for such parallel configurations indicate onset of short and long range oscillations in conductance with respect to changing overlap length. These oscillations are attributed to inter-tube coupling effects owing to changing π orbital overlap, carrier scattering and quantum interference of the incident, transmitted and reflected waves at the inter-tube junction.

  18. Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

    Technology Transfer Automated Retrieval System (TEKTRAN)

    To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

  19. Water transport across biological membranes: Overton, water channels, and peritoneal dialysis.

    PubMed

    Devuyst, O

    2010-01-01

    Peritoneal dialysis involves diffusive and convective transports and osmosis through the highly vascularized peritoneal membrane. Several lines of evidence have demonstrated that the water channel aquaporin-1 (AQP1) corresponds to the ultrasmall pore predicted by the modelization of peritoneal transport. Proof-of-principle studies have shown that upregulation of the expression of AQP1 in peritoneal capillaries is reflected by increased water permeability and ultrafiltration, without affecting the osmotic gradient and the permeability for small solutes. Inversely, studies in Aqp1 mice have shown that haplo-insufficiency in AQP1 is reflected by significant attenuation of water transport. Recent studies have identified lead compounds that could act as agonists of aquaporins, as well as putative binding sites and potential mechanisms of gating the water channel. By modulating water transport, these pharmacological agents could have clinically relevant effects in targeting specific tissues or disease states. These studies on the peritoneal membrane also provide an experimental framework to investigate the role of water channels in the endothelium and various cell types.

  20. Control of unidirectional transport of single-file water molecules through carbon nanotubes in an electric field.

    PubMed

    Su, Jiaye; Guo, Hongxia

    2011-01-25

    The transport of water molecules through nanopores is not only crucial to biological activities but also useful for designing novel nanofluidic devices. Despite considerable effort and progress that has been made, a controllable and unidirectional water flow is still difficult to achieve and the underlying mechanism is far from being understood. In this paper, using molecular dynamics simulations, we systematically investigate the effects of an external electric field on the transport of single-file water molecules through a carbon nanotube (CNT). We find that the orientation of water molecules inside the CNT can be well-tuned by the electric field and is strongly coupled to the water flux. This orientation-induced water flux is energetically due to the asymmetrical water-water interaction along the CNT axis. The wavelike water density profiles are disturbed under strong field strengths. The frequency of flipping for the water dipoles will decrease as the field strength is increased, and the flipping events vanish completely for the relatively large field strengths. Most importantly, a critical field strength E(c) related to the water flux is found. The water flux is increased as E is increased for E ≤ E(c), while it is almost unchanged for E > E(c). Thus, the electric field offers a level of governing for unidirectional water flow, which may have some biological applications and provides a route for designing efficient nanopumps.

  1. Coupled effects of hydrodynamic and solution chemistry conditions on long-term nanoparticle transport and deposition in saturated porous media

    Technology Transfer Automated Retrieval System (TEKTRAN)

    This study aims to systematically explore the coupled effects of hydrodynamic and solution chemistry conditions on the long-term transport and deposition kinetics of nanoparticles (NPs) in saturated porous media. Column transport experiments were carried out at various solution ionic strengths (IS),...

  2. Mathematical model formulation and validation of water and solute transport in whole hamster pancreatic islets.

    PubMed

    Benson, James D; Benson, Charles T; Critser, John K

    2014-08-01

    Optimization of cryopreservation protocols for cells and tissues requires accurate models of heat and mass transport. Model selection often depends on the configuration of the tissue. Here, a mathematical and conceptual model of water and solute transport for whole hamster pancreatic islets has been developed and experimentally validated incorporating fundamental biophysical data from previous studies on individual hamster islet cells while retaining whole-islet structural information. It describes coupled transport of water and solutes through the islet by three methods: intracellularly, intercellularly, and in combination. In particular we use domain decomposition techniques to couple a transmembrane flux model with an interstitial mass transfer model. The only significant undetermined variable is the cellular surface area which is in contact with the intercellularly transported solutes, Ais. The model was validated and Ais determined using a 3×3 factorial experimental design blocked for experimental day. Whole islet physical experiments were compared with model predictions at three temperatures, three perfusing solutions, and three islet size groups. A mean of 4.4 islets were compared at each of the 27 experimental conditions and found to correlate with a coefficient of determination of 0.87±0.06 (mean ± SD). Only the treatment variable of perfusing solution was found to be significant (p<0.05). We have devised a model that retains much of the intrinsic geometric configuration of the system, and thus fewer laboratory experiments are needed to determine model parameters and thus to develop new optimized cryopreservation protocols. Additionally, extensions to ovarian follicles and other concentric tissue structures may be made. PMID:24950195

  3. Formation and transport of deethylatrazine and deisopropylatrazine in surface water

    USGS Publications Warehouse

    Thurman, E.M.; Meyer, M.T.; Mills, M.S.; Zimmerman, L.R.; Perry, C.A.; Goolsby, D.A.

    1994-01-01

    Field disappearance studies and a regional study of nine rivers in the Midwest Corn Belt show that deethylatrazine (DEA; 2-amino-4-chloro-6-isopropylamino-s-triazine) and deisopropylatrazine (DIA; 2-amino-4-chloro-6-ethylaminos-triazine) occur frequently in surface water that has received runoff from two parent triazine herbicides, atrazine (2-chloro-4-ethylamino-6-isopropylamino-s-triazine) and cyanazine (2-chloro-4-ethylamino-6-methylpropionitrileamino-s-triazine). The concentration of DEA and DIA in surface water varies with the hydrologic conditions of the basin and the timing of runoff, with maximum concentrations reaching 5 ??g/L (DEA + DIA). Early rainfall followed by a dry summer will result in an early peak concentration of metabolites in surface water. A wet summer will delay the maximum concentrations of metabolites and increase their runoff into surface water, occasionally resulting in a slight separation of the parent atrazine maximum concentrations from the metabolite maximum concentrations, giving a "second flush?? of triazine metabolites to surface water. Replicated field dissipation studies of atrazine and cyanazine indicate that DIA/DEA ratios will vary from 0.4 ?? 0.1 when atrazine is the major triazine present to 0.6 ?? 0.1 when significant amounts of cyanazine are present. A comparison of transport time of DEA and DIA from field plots to their appearance in surface water indicates that storage and dilution are occurring in the alluvial aquifers of the basin.

  4. A large-scale methane model by incorporating the surface water transport

    NASA Astrophysics Data System (ADS)

    Lu, Xiaoliang; Zhuang, Qianlai; Liu, Yaling; Zhou, Yuyu; Aghakouchak, Amir

    2016-06-01

    The effect of surface water movement on methane emissions is not explicitly considered in most of the current methane models. In this study, a surface water routing was coupled into our previously developed large-scale methane model. The revised methane model was then used to simulate global methane emissions during 2006-2010. From our simulations, the global mean annual maximum inundation extent is 10.6 ± 1.9 km2 and the methane emission is 297 ± 11 Tg C/yr in the study period. In comparison to the currently used TOPMODEL-based approach, we found that the incorporation of surface water routing leads to 24.7% increase in the annual maximum inundation extent and 30.8% increase in the methane emissions at the global scale for the study period, respectively. The effect of surface water transport on methane emissions varies in different regions: (1) the largest difference occurs in flat and moist regions, such as Eastern China; (2) high-latitude regions, hot spots in methane emissions, show a small increase in both inundation extent and methane emissions with the consideration of surface water movement; and (3) in arid regions, the new model yields significantly larger maximum flooded areas and a relatively small increase in the methane emissions. Although surface water is a small component in the terrestrial water balance, it plays an important role in determining inundation extent and methane emissions, especially in flat regions. This study indicates that future quantification of methane emissions shall consider the effects of surface water transport.

  5. Particle Communication and Domain Neighbor Coupling: Scalable Domain Decomposed Algorithms for Monte Carlo Particle Transport

    SciTech Connect

    O'Brien, M. J.; Brantley, P. S.

    2015-01-20

    In order to run Monte Carlo particle transport calculations on new supercomputers with hundreds of thousands or millions of processors, care must be taken to implement scalable algorithms. This means that the algorithms must continue to perform well as the processor count increases. In this paper, we examine the scalability of:(1) globally resolving the particle locations on the correct processor, (2) deciding that particle streaming communication has finished, and (3) efficiently coupling neighbor domains together with different replication levels. We have run domain decomposed Monte Carlo particle transport on up to 221 = 2,097,152 MPI processes on the IBM BG/Q Sequoia supercomputer and observed scalable results that agree with our theoretical predictions. These calculations were carefully constructed to have the same amount of work on every processor, i.e. the calculation is already load balanced. We also examine load imbalanced calculations where each domain’s replication level is proportional to its particle workload. In this case we show how to efficiently couple together adjacent domains to maintain within workgroup load balance and minimize memory usage.

  6. Electrical Spin Generation and Transport in Spin-Orbit Coupled Systems

    NASA Astrophysics Data System (ADS)

    Niu, Qian

    2005-03-01

    We consider spin generation and transport in bands with built-in spin-orbit coupling. A number of fundamental issues will be discussed: (1) the existence of spin-dipole and torque-dipole of wave packets which model the carriers; (2) source terms in the continuity equation (spin generation and relaxation); (3) the composition of the spin current (Berry phase and more); (4) spin Hall conductivity and its reciprocal; (5) the spin current responsible for spin accumulation. *References: *1 D. Culcer, J. Sinova, N. A. Sinitsyn, T. Jungwirth, A. H.MacDonald, Q. Niu, `Semiclassical theory of spin transport in spin-orbit coupled systems', Phys. Rev. Lett. 93, 046602 (2004). *2 P. Zhang and Q. Niu, `Charge-Hall effect driven by spin force: reciprocal of the spin-Hall effect' Cond-mat/0406436. *3 D. Culcer, Y. G. Yao, A. H. MacDonald, and Q. Niu, `Electric generation of spin in crystals with reduced symmetry', Cond-mat/0408020.

  7. Testing of a benchscale Reverse Osmosis/Coupled Transport system for treating contaminated groundwater

    SciTech Connect

    Hodgson, K.M.; Lunsford, T.R.; Panjabi, G.

    1994-01-01

    The Reverse Osmosis/Coupled Transport process is a innovative means of removing radionuclides from contaminated groundwater at the Hanford Site. Specifically, groundwater in the 200 West Area of the Hanford Site has been contaminated with uranium, technetium, and nitrate. Investigations are proceeding to determine the most cost effective method to remove these contaminants. The process described in this paper combines three different membrane technologies (reverse osmosis, coupled transport, and nanofiltration to purify the groundwater while extracting and concentrating uranium, technetium, and nitrate into separate solutions. This separation allows for the future use of the radionuclides, if needed, and reduces the amount of waste that will need to be disposed of. This process has the potential to concentrate the contaminants into solutions with volumes in a ratio of 1/10,000 of the feed volume. This compares to traditional volume reductions of 10 to 100 for ion exchange and stand-alone reverse osmosis. The successful demonstration of this technology could result in significant savings in the overall cost of decontaminating the groundwater.

  8. Importance of direct metal-π coupling in electronic transport through conjugated single-molecule junctions.

    PubMed

    Meisner, Jeffrey S; Ahn, Seokhoon; Aradhya, Sriharsha V; Krikorian, Markrete; Parameswaran, Radha; Steigerwald, Michael; Venkataraman, Latha; Nuckolls, Colin

    2012-12-19

    We study the effects of molecular structure on the electronic transport and mechanical stability of single-molecule junctions formed with Au point contacts. Two types of linear conjugated molecular wires are compared: those functionalized with methylsulfide or amine aurophilic groups at (1) both or (2) only one of its phenyl termini. Using scanning tunneling and atomic force microscope break-junction techniques, the conductance of mono- and difunctionalized molecular wires and its dependence on junction elongation and rupture forces were studied. Charge transport through monofunctionalized wires is observed when the molecular bridge is coupled through a S-Au donor-acceptor bond on one end and a relatively weak Au-π interaction on the other end. For monofunctionalized molecular wires, junctions can be mechanically stabilized by installing a second aurophilic group at the meta position that, however, does not in itself contribute to a new conduction pathway. These results reveal the important interplay between electronic coupling through metal-π interactions and quantum mechanical effects introduced by chemical substitution on the conjugated system. This study affords a strategy to deterministically tune the electrical and mechanical properties through molecular wires.

  9. Hydrodynamic planetary thermosphere model: 2. Coupling of an electron transport/energy deposition model

    NASA Astrophysics Data System (ADS)

    Tian, Feng; Solomon, Stanley C.; Qian, Liying; Lei, Jiuhou; Roble, Raymond G.

    2008-07-01

    An electron transport/energy deposition model is expanded to include atomic nitrogen and is coupled with a 1-D hydrodynamic thermosphere model. The coupled model is used to investigate the response of the Earth's thermosphere under extreme solar EUV conditions and is compared with previous studies. It is found that (1) the parameterization of Swartz and Nisbet (1972) underestimates the ambient electron heating by photoelectrons significantly in the upper thermosphere of the Earth under conditions with greater than 3 times the present solar EUV irradiance; (2) the transition of the Earth's thermosphere from a hydrostatic equilibrium regime to a hydrodynamic regime occurs at a smaller solar EUV flux condition when enhanced, more realistic, and self-consistent, ambient electron heating by photoelectrons is accounted for; (3) atomic nitrogen becomes the dominant neutral species in the upper thermosphere (competing against atomic oxygen) under extreme solar EUV conditions, and the electron impact processes of atomic nitrogen are important for both the chemistry and energetics in the corresponding thermosphere/ionosphere; (4) N+ remains a minor ion compared to O+, even when atomic nitrogen dominates the exobase; and (5) adiabatic cooling does not play an important role in electron gas energy budget. These findings highlight the importance of an electron transport/energy deposition model when investigating the thermosphere and ionosphere of terrestrial planets in their early evolutionary stages.

  10. Mass-corrections for the conservative coupling of flow and transport on collocated meshes

    NASA Astrophysics Data System (ADS)

    Waluga, Christian; Wohlmuth, Barbara; Rüde, Ulrich

    2016-01-01

    Buoyancy-driven flow models demand a careful treatment of the mass-balance equation to avoid spurious source and sink terms in the non-linear coupling between flow and transport. In the context of finite-elements, it is therefore commonly proposed to employ sufficiently rich pressure spaces, containing piecewise constant shape functions to obtain local or even strong mass-conservation. In three-dimensional computations, this usually requires nonconforming approaches, special meshes or higher order velocities, which make these schemes prohibitively expensive for some applications and complicate the implementation into legacy code. In this paper, we therefore propose a lean and conservatively coupled scheme based on standard stabilized linear equal-order finite elements for the Stokes part and vertex-centered finite volumes for the energy equation. We show that in a weak mass-balance it is possible to recover exact conservation properties by a local flux-correction which can be computed efficiently on the control volume boundaries of the transport mesh. We discuss implementation aspects and demonstrate the effectiveness of the flux-correction by different two- and three-dimensional examples which are motivated by geophysical applications.

  11. Subsurface Transport Over Reactive Multiphases (STORM): A general, coupled, nonisothermal multiphase flow, reactive transport, and porous medium alteration simulator, Version 2 user's guide

    SciTech Connect

    DH Bacon; MD White; BP McGrail

    2000-03-07

    The Hanford Site, in southeastern Washington State, has been used extensively to produce nuclear materials for the US strategic defense arsenal by the Department of Energy (DOE) and its predecessors, the US Atomic Energy Commission and the US Energy Research and Development Administration. A large inventory of radioactive and mixed waste has accumulated in 177 buried single- and double shell tanks. Liquid waste recovered from the tanks will be pretreated to separate the low-activity fraction from the high-level and transuranic wastes. Vitrification is the leading option for immobilization of these wastes, expected to produce approximately 550,000 metric tons of Low Activity Waste (LAW) glass. This total tonnage, based on nominal Na{sub 2}O oxide loading of 20% by weight, is destined for disposal in a near-surface facility. Before disposal of the immobilized waste can proceed, the DOE must approve a performance assessment, a document that described the impacts, if any, of the disposal facility on public health and environmental resources. Studies have shown that release rates of radionuclides from the glass waste form by reaction with water determine the impacts of the disposal action more than any other independent parameter. This report describes the latest accomplishments in the development of a computational tool, Subsurface Transport Over Reactive Multiphases (STORM), Version 2, a general, coupled non-isothermal multiphase flow and reactive transport simulator. The underlying mathematics in STORM describe the rate of change of the solute concentrations of pore water in a variably saturated, non-isothermal porous medium, and the alteration of waste forms, packaging materials, backfill, and host rocks.

  12. Water Transport and the Evolution of CM Parent Bodies

    NASA Technical Reports Server (NTRS)

    Coker, R.; Cohen, B.

    2014-01-01

    Extraterrestrial water-bearing minerals are of great importance both for understanding the formation and evolution of the solar system and for supporting future human activities in space. Asteroids are the primary source of meteorites, many of which show evidence of an early heating episode and varying degrees of aqueous alteration. The origin and characterization of hydrated minerals (minerals containing H2O or OH) among both the main-belt and near-earth asteroids is important for understanding a wide range of solar system formation and evolutionary processes, as well as for planning for human exploration. Current hypotheses postulate asteroids began as mixtures of water ice and anhydrous silicates. A heating event early in solar system history was then responsible for melting the ice and driving aqueous alteration. The link between asteroids and meteorites is forged by reflectance spectra, which show 3-µm bands indicative of bound OH or H2O on the C-class asteroids, which are believed to be the parent bodies of the carbonaceous chondrites in our collections. The conditions at which aqueous alteration occurred in the parent bodies of carbonaceous chondrites are thought to be well-constrained: at 0-25 C for less than 15 Myr after asteroid formation. In previous models, many scenarios exhibit peak temperatures of the rock and co-existing liquid water in more than 75 percent of the asteroid's volume rising to 150 C and higher, due to the exothermic hydration reactions triggering a thermal runaway effect. However, even in a high porosity, water-saturated asteroid very limited liquid water flow is predicted (distances of 100's nm at most). This contradiction has yet to be resolved. Still, it may be possible for water to become liquid even in the near-surface environment, for a long enough time to drive aqueous alteration before vaporizing or freezing then subliming. Thus, we are using physics- and chemistry-based models that include thermal and fluid transport as well

  13. Virus fate and transport during artificial recharge with recycled water

    USGS Publications Warehouse

    Anders, R.; Chrysikopoulos, C.V.

    2005-01-01

    [1] A field-scale experiment was conducted at a research site using bacterial viruses (bacteriophage) MS2 and PRD1 as surrogates for human viruses, bromide as a conservative tracer, and tertiary-treated municipal wastewater (recycled water) to investigate the fate and transport of viruses during artificial recharge. Observed virus concentrations were fitted using a mathematical model that simulates virus transport in one-dimensional, homogeneous, water-saturated porous media accounting for virus sorption (or filtration), virus inactivation, and time-dependent source concentration. The fitted time-dependent clogging rate constants were used to estimate the collision efficiencies for bacteriophage MS2 and PRD1 during vertical fully saturated flow. Furthermore, the corresponding time-dependent collision efficiencies for both bacteriophage asymptotically reached similar values at the various sampling locations. These results can be used to develop an optimal management scenario to maximize the amount of recycled water that can be applied to the spreading grounds while still maintaining favorable attachment conditions for virus removal. Copyright 2005 by the American Geophysical Union.

  14. Virus fate and transport during artificial recharge with recycled water

    NASA Astrophysics Data System (ADS)

    Anders, Robert; Chrysikopoulos, C. V.

    2005-10-01

    A field-scale experiment was conducted at a research site using bacterial viruses (bacteriophage) MS2 and PRD1 as surrogates for human viruses, bromide as a conservative tracer, and tertiary-treated municipal wastewater (recycled water) to investigate the fate and transport of viruses during artificial recharge. Observed virus concentrations were fitted using a mathematical model that simulates virus transport in one-dimensional, homogeneous, water-saturated porous media accounting for virus sorption (or filtration), virus inactivation, and time-dependent source concentration. The fitted time-dependent clogging rate constants were used to estimate the collision efficiencies for bacteriophage MS2 and PRD1 during vertical fully saturated flow. Furthermore, the corresponding time-dependent collision efficiencies for both bacteriophage asymptotically reached similar values at the various sampling locations. These results can be used to develop an optimal management scenario to maximize the amount of recycled water that can be applied to the spreading grounds while still maintaining favorable attachment conditions for virus removal.

  15. Electrogenic, proton-coupled, intestinal dipeptide transport in herbivorous and carnivorous teleosts.

    PubMed

    Thamotharan, M; Gomme, J; Zonno, V; Maffia, M; Storelli, C; Ahearn, G A

    1996-05-01

    In both herbivorous tilapia (Oreochromis mossambicus) and carnivorous rockfish (Sebastes caurinus) intestinal and pyloric cecal brush-border membrane vesicles (BBMV), [14C]glycylsarcosine ([14C]Gly-Sar) uptake was stimulated by a transmembrane proton gradient. A transmembrane K(+)-diffusion potential (inside negative) stimulated [14C]Gly-Sar uptake above that observed with short-circuited vesicles, whereas an inwardly directed Na+ gradient in both fishes had no effect on peptide uptake. In tilapia, [14C]Gly-Sar influx occurred by the combination of 1) a high-affinity, saturable, proton gradient-dependent carrier system [Kt [concentration that equals one-half of maximum influx (Jmax)] = 0.56 +/- 0.08 mM; Jmax = 1,945.0 +/- 174.6 pmol.mg protein-1.10 s-1]; 2) a low-affinity, nonsaturable (within 1-10 mM), proton gradient-dependent carrier system (nonsaturable carrier-mediated transport component = 4,514.0 +/- 28.1 pmol.mg protein-1.10 s-1.mM-1); and 3) a diffusional component accounting for < 10% of total influx within the concentration range tested. Influx (10 s) of 1-10 mM [14C]Gly-Sar in tilapia intestine was significantly (P < 0.01) inhibited by 10 mM diethylpyrocarbonate, a specific inhibitor of proton-coupled peptide transport systems. [14C]Gly-Sar influx into tilapia BBMV showed cis-inhibition and trans-stimulation by Gly-Pro, suggesting that [14C]Gly-Sar and Gly-Pro shared the same mucosal peptide transporter in fish. These observations strongly suggest that intestinal transport of peptides in herbivorous and carnivorous fishes is proton gradient dependent, electrogenic, sodium independent, and qualitatively resembles the peptide transport paradigm proposed for mammals. PMID:8928924

  16. Motor coupling through lipid membranes enhances transport velocities for ensembles of myosin Va

    PubMed Central

    Nelson, Shane R.; Trybus, Kathleen M.; Warshaw, David M.

    2014-01-01

    Myosin Va is an actin-based molecular motor responsible for transport and positioning of a wide array of intracellular cargoes. Although myosin Va motors have been well characterized at the single-molecule level, physiological transport is carried out by ensembles of motors. Studies that explore the behavior of ensembles of molecular motors have used nonphysiological cargoes such as DNA linkers or glass beads, which do not reproduce one key aspect of vesicular systems—the fluid intermotor coupling of biological lipid membranes. Using a system of defined synthetic lipid vesicles (100- to 650-nm diameter) composed of either 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) (fluid at room temperature) or 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) (gel at room temperature) with a range of surface densities of myosin Va motors (32–125 motors per μm2), we demonstrate that the velocity of vesicle transport by ensembles of myosin Va is sensitive to properties of the cargo. Gel-state DPPC vesicles bound with multiple motors travel at velocities equal to or less than vesicles with a single myosin Va (∼450 nm/s), whereas surprisingly, ensembles of myosin Va are able to transport fluid-state DOPC vesicles at velocities significantly faster (>700 nm/s) than a single motor. To explain these data, we developed a Monte Carlo simulation that suggests that these reductions in velocity can be attributed to two distinct mechanisms of intermotor interference (i.e., load-dependent modulation of stepping kinetics and binding-site exclusion), whereas faster transport velocities are consistent with a model wherein the normal stepping behavior of the myosin is supplemented by the preferential detachment of the trailing motor from the actin track. PMID:25201964

  17. Interstitial Fibrosis Restricts Osmotic Water Transport in Encapsulating Peritoneal Sclerosis

    PubMed Central

    Morelle, Johann; Sow, Amadou; Hautem, Nicolas; Bouzin, Caroline; Crott, Ralph

    2015-01-01

    Encapsulating peritoneal sclerosis (EPS) is a rare but severe complication of peritoneal dialysis (PD) characterized by extensive fibrosis of the peritoneum. Changes in peritoneal water transport may precede EPS, but the mechanisms and potential predictive value of that transport defect are unknown. Among 234 patients with ESRD who initiated PD at our institution over a 20-year period, 7 subsequently developed EPS. We evaluated changes in peritoneal transport over time on PD in these 7 patients and in 28 matched controls using 3.86% glucose peritoneal equilibration tests. Compared with long-term PD controls, patients with EPS showed early loss of ultrafiltration capacity and sodium sieving before the onset of overt EPS. Multivariate analysis revealed that loss of sodium sieving was the most powerful predictor of EPS. Compared with long-term PD control and uremic peritoneum, EPS peritoneum showed thicker submesothelial fibrosis, with increased collagen density and a greater amount of thick collagen fibers. Reduced osmotic conductance strongly correlated with the degree of peritoneal fibrosis, but not with vasculopathy. Peritoneal fibrosis was paralleled by an excessive upregulation of vascular endothelial growth factor and endothelial nitric oxide synthase, but the expression of endothelial aquaporin-1 water channels was unaltered. Our findings suggest that an early and disproportionate reduction in osmotic conductance during the course of PD is an independent predictor of EPS. This functional change is linked to specific alterations of the collagen matrix in the peritoneal membrane of patients with EPS, thereby validating the serial three-pore membrane/fiber matrix and distributed models of peritoneal transport. PMID:25636412

  18. Transport across an Anderson quantum dot in the intermediate coupling regime

    NASA Astrophysics Data System (ADS)

    Kern, Johannes; Grifoni, Milena

    2013-09-01

    We describe linear and nonlinear transport across a strongly interacting single impurity Anderson model quantum dot with intermediate coupling to the leads, i.e. with tunnel coupling Γ of the order of the thermal energy k B T. The coupling is large enough that sequential tunneling processes (second order in the tunneling Hamiltonian) alone do not suffice to properly describe the transport characteristics. Upon applying a density matrix approach, the current is expressed in terms of rates obtained by considering a very small class of diagrams which dress the sequential tunneling processes by charge fluctuations. We call this the "dressed second order" (DSO) approximation. One advantage of the DSO is that, still in the Coulomb blockade regime, it can describe the crossover from thermally broadened to tunneling broadened conductance peaks. When the temperature is decreased even further ( k B T < Γ), the DSO captures Kondesque behaviours of the Anderson quantum dot qualitatively: we find a zero bias anomaly of the differential conductance versus applied bias, an enhancement of the conductance with decreasing temperature as well as universality of the shape of the conductance as function of the temperature. We can without complications address the case of a spin degenerate level split energetically by a magnetic field. In case spin dependent chemical potentials are assumed and only one of the four chemical potentials is varied, the DSO yields in principle only one resonance. This seems to be in agreement with experiments with pseudo spin [U. Wilhelm, J. Schmid, J. Weis, K.V. Klitzing, Physica E 14, 385 (2002)]. Furthermore, we get qualitative agreement with experimental data showing a cross-over from the Kondo to the empty orbital regime.

  19. A fully coupled Monte Carlo/discrete ordinates solution to the neutron transport equation. Final report

    SciTech Connect

    Filippone, W.L.; Baker, R.S.

    1990-12-31

    The neutron transport equation is solved by a hybrid method that iteratively couples regions where deterministic (S{sub N}) and stochastic (Monte Carlo) methods are applied. Unlike previous hybrid methods, the Monte Carlo and S{sub N} regions are fully coupled in the sense that no assumption is made about geometrical separation or decoupling. The hybrid method provides a new means of solving problems involving both optically thick and optically thin regions that neither Monte Carlo nor S{sub N} is well suited for by themselves. The fully coupled Monte Carlo/S{sub N} technique consists of defining spatial and/or energy regions of a problem in which either a Monte Carlo calculation or an S{sub N} calculation is to be performed. The Monte Carlo region may comprise the entire spatial region for selected energy groups, or may consist of a rectangular area that is either completely or partially embedded in an arbitrary S{sub N} region. The Monte Carlo and S{sub N} regions are then connected through the common angular boundary fluxes, which are determined iteratively using the response matrix technique, and volumetric sources. The hybrid method has been implemented in the S{sub N} code TWODANT by adding special-purpose Monte Carlo subroutines to calculate the response matrices and volumetric sources, and linkage subrountines to carry out the interface flux iterations. The common angular boundary fluxes are included in the S{sub N} code as interior boundary sources, leaving the logic for the solution of the transport flux unchanged, while, with minor modifications, the diffusion synthetic accelerator remains effective in accelerating S{sub N} calculations. The special-purpose Monte Carlo routines used are essentially analog, with few variance reduction techniques employed. However, the routines have been successfully vectorized, with approximately a factor of five increase in speed over the non-vectorized version.

  20. Water flow and solute transport in floating fen root mats

    NASA Astrophysics Data System (ADS)

    Stofberg, Sija F.; EATM van der Zee, Sjoerd

    2015-04-01

    be very similar and likely functionally related. Our experimental field data were used for modelling water flow and solute transport in floating fens, using HYDRUS 2D. Fluctuations of surface water and root mat, as well as geometry and unsaturated zone parameters can have a major influence on groundwater fluctuations and the exchange between rain and surface water and the water in the root mats. In combination with the duration of salt pulses in surface water, and sensitivity of fen plants to salinity (Stofberg et al. 2014, submitted), risks for rare plants can be anticipated.

  1. Aluminum in acidic surface waters: chemistry, transport, and effects.

    PubMed Central

    Driscoll, C T

    1985-01-01

    Ecologically significant concentrations of Al have been reported in surface waters draining "acid-sensitive" watersheds that are receiving elevated inputs of acidic deposition. It has been hypothesized that mineral acids from atmospheric deposition have remobilized Al previously precipitated within the soil during soil development. This Al is then thought to be transported to adjacent surface waters. Dissolved mononuclear Al occurs as aquo Al, as well as OH-, F-, SO4(2-), and organic complexes. Although past investigations have often ignored non-hydroxide complexes of Al, it appears that organic and F complexes are the predominant forms of Al in dilute (low ionic strength) acidic surface waters. The concentration of inorganic forms of Al increases exponentially with decreases in solution pH. This response is similar to the theoretical pH dependent solubility of Al mineral phases. The concentration of organic forms of Al, however, is strongly correlated with variations in organic carbon concentration of surface waters rather than pH. Elevated concentrations of Al in dilute acidic waters are of interest because: Al is an important pH buffer; Al may influence the cycling of important elements like P, organic carbon, and trace metals; and Al is potentially toxic to aquatic organisms. An understanding of the aqueous speciation of Al is essential for an evaluation of these processes. PMID:3935428

  2. Aluminum in acidic surface waters: chemistry, transport, and effects.

    PubMed

    Driscoll, C T

    1985-11-01

    Ecologically significant concentrations of Al have been reported in surface waters draining "acid-sensitive" watersheds that are receiving elevated inputs of acidic deposition. It has been hypothesized that mineral acids from atmospheric deposition have remobilized Al previously precipitated within the soil during soil development. This Al is then thought to be transported to adjacent surface waters. Dissolved mononuclear Al occurs as aquo Al, as well as OH-, F-, SO4(2-), and organic complexes. Although past investigations have often ignored non-hydroxide complexes of Al, it appears that organic and F complexes are the predominant forms of Al in dilute (low ionic strength) acidic surface waters. The concentration of inorganic forms of Al increases exponentially with decreases in solution pH. This response is similar to the theoretical pH dependent solubility of Al mineral phases. The concentration of organic forms of Al, however, is strongly correlated with variations in organic carbon concentration of surface waters rather than pH. Elevated concentrations of Al in dilute acidic waters are of interest because: Al is an important pH buffer; Al may influence the cycling of important elements like P, organic carbon, and trace metals; and Al is potentially toxic to aquatic organisms. An understanding of the aqueous speciation of Al is essential for an evaluation of these processes.

  3. A coupled non-isothermal reactive transport model for long-term geochemical evolution of a HLW repository in clay

    NASA Astrophysics Data System (ADS)

    Yang, Changbing; Samper, Javier; Montenegro, Luis

    2008-02-01

    A numerical model of coupled saturated/unsaturated water flow, heat transfer and multi-component reactive solute transport is presented to evaluate the long-term geochemical evolution in bentonite, concrete and clay formation for a potential geological radioactive waste repository. Changes in formation porosity caused by mineral dissolution/precipitation reactions are taken into account. Simulations were carried out with a general-purpose multicomponent reactive transport code, CORE2D V4. Numerical results show that pH in the bentonite porewater can vary from neutral to up to 13 over a time scale of 1 Ma although dissolution of silica minerals and precipitation of secondary calcium silicate hydrate (CSH) minerals in bentonite buffer the effect of the hyperalkaline plume. Mineral precipitation reduces the volume of pore space in bentonite close to the bentonite concrete interface due to the precipitation of CSH minerals. Model results indicate that bentonite porosity decreases less than 25%. The hyperalkaline plume from the concrete only extends to a distance of 0.7 m in the clay formation over the time range of 1 Ma.

  4. Reactive Transport and Coupled THM Processes in Engineering Barrier Systems (EBS)

    SciTech Connect

    Steefel, Carl; Rutqvist, Jonny; Tsang, Chin-Fu; Liu, Hui-Hai; Sonnenthal, Eric; Houseworth, Jim; Birkholzer, Jens

    2010-08-31

    Geological repositories for disposal of high-level nuclear wastes generally rely on a multi-barrier system to isolate radioactive wastes from the biosphere. The multi-barrier system typically consists of a natural barrier system, including repository host rock and its surrounding subsurface environment, and an engineering barrier system (EBS). EBS represents the man-made, engineered materials placed within a repository, including the waste form, waste canisters, buffer materials, backfill and seals (OECD, 2003). EBS plays a significant role in the containment and long-term retardation of radionuclide release. EBS is involved in complex thermal, hydrogeological, mechanical, chemical and biological processes, such as heat release due to radionuclide decay, multiphase flow (including gas release due to canister corrosion), swelling of buffer materials, radionuclide diffusive transport, waste dissolution and chemical reactions. All these processes are related to each other. An in-depth understanding of these coupled processes is critical for the performance assessment (PA) for EBS and the entire repository. Within the EBS group of Used Fuel Disposition (UFD) Campaign, LBNL is currently focused on (1) thermal-hydraulic-mechanical-chemical (THMC) processes in buffer materials (bentonite) and (2) diffusive transport in EBS associated with clay host rock, with a long-term goal to develop a full understanding of (and needed modeling capabilities to simulate) impacts of coupled processes on radionuclide transport in different components of EBS, as well as the interaction between near-field host rock (e.g., clay) and EBS and how they effect radionuclide release. This final report documents the progress that LBNL has made in its focus areas. Specifically, Section 2 summarizes progress on literature review for THMC processes and reactive-diffusive radionuclide transport in bentonite. The literature review provides a picture of the state-of-the-art of the relevant research areas

  5. Coupled turbulent flow, heat, and solute transport in continuous casting processes

    NASA Astrophysics Data System (ADS)

    Aboutalebi, M. Reza; Hasan, M.; Guthrie, R. I. L.

    1995-08-01

    A fully coupled fluid flow, heat, and solute transport model was developed to analyze turbulent flow, solidification, and evolution of macrosegregation in a continuous billet caster. Transport equations of total mass, momentum, energy, and species for a binary iron-carbon alloy system were solved using a continuum model, wherein the equations are valid for the solid, liquid, and mushy zones in the casting. A modified version of the low-Reynolds number k-ɛ model was adopted to incorporate turbulence effects on transport processes in the system. A control-volume-based finite-difference procedure was employed to solve the conservation equations associated with appropriate boundary conditions. Because of high nonlinearity in the system of equations, a number of techniques were used to accelerate the convergence process. The effects of the parameters such as casting speed, steel grade, nozzle configuration on flow pattern, solidification profile, and carbon segregation were investigated. From the computed flow pattern, the trajectory of inclusion particles, as well as the density distribution of the particles, was calculated. Some of the computed results were compared with available experimental measurements, and reasonable agreements were obtained.

  6. ITS Version 6 : the integrated TIGER series of coupled electron/photon Monte Carlo transport codes.

    SciTech Connect

    Franke, Brian Claude; Kensek, Ronald Patrick; Laub, Thomas William

    2008-04-01

    ITS is a powerful and user-friendly software package permitting state-of-the-art Monte Carlo solution of lineartime-independent coupled electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. Our goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects one of the many ITS codes. The ease with which the makefile system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 6, the latest version of ITS, contains (1) improvements to the ITS 5.0 codes, and (2) conversion to Fortran 90. The general user friendliness of the software has been enhanced through memory allocation to reduce the need for users to modify and recompile the code.

  7. Transport and trapping of dust particles in a potential well created by inductively coupled diffused plasmas.

    PubMed

    Choudhary, Mangilal; Mukherjee, S; Bandyopadhyay, P

    2016-05-01

    A versatile linear dusty (complex) plasma device is designed to study the transport and dynamical behavior of dust particles in a large volume. Diffused inductively coupled plasma is generated in the background of argon gas. A novel technique is used to introduce the dust particles in the main plasma by striking a secondary direct current glow discharge. These dust particles are found to get trapped in an electrostatic potential well, which is formed due to the combination of the ambipolar electric field caused by diffusive plasma and the field produced by the charged glass wall of the vacuum chamber. According to the requirements, the volume of the dust cloud can be controlled very precisely by tuning the plasma and discharge parameters. The present device can be used to address the underlying physics behind the transport of dust particles, self-excited dust acoustic waves, and instabilities. The detailed design of this device, plasma production and characterization, trapping and transport of the dust particle, and some of the preliminary experimental results are presented.

  8. Transport and trapping of dust particles in a potential well created by inductively coupled diffused plasmas

    NASA Astrophysics Data System (ADS)

    Choudhary, Mangilal; Mukherjee, S.; Bandyopadhyay, P.

    2016-05-01

    A versatile linear dusty (complex) plasma device is designed to study the transport and dynamical behavior of dust particles in a large volume. Diffused inductively coupled plasma is generated in the background of argon gas. A novel technique is used to introduce the dust particles in the main plasma by striking a secondary direct current glow discharge. These dust particles are found to get trapped in an electrostatic potential well, which is formed due to the combination of the ambipolar electric field caused by diffusive plasma and the field produced by the charged glass wall of the vacuum chamber. According to the requirements, the volume of the dust cloud can be controlled very precisely by tuning the plasma and discharge parameters. The present device can be used to address the underlying physics behind the transport of dust particles, self-excited dust acoustic waves, and instabilities. The detailed design of this device, plasma production and characterization, trapping and transport of the dust particle, and some of the preliminary experimental results are presented.

  9. The Divergence, Actions, Roles, and Relatives of Sodium-Coupled Bicarbonate Transporters

    PubMed Central

    Boron, Walter F.

    2013-01-01

    The mammalian Slc4 (Solute carrier 4) family of transporters is a functionally diverse group of 10 multi-spanning membrane proteins that includes three Cl-HCO3 exchangers (AE1–3), five Na+-coupled HCO3− transporters (NCBTs), and two other unusual members (AE4, BTR1). In this review, we mainly focus on the five mammalian NCBTs-NBCe1, NBCe2, NBCn1, NDCBE, and NBCn2. Each plays a specialized role in maintaining intracellular pH and, by contributing to the movement of HCO3− across epithelia, in maintaining whole-body pH and otherwise contributing to epithelial transport. Disruptions involving NCBT genes are linked to blindness, deafness, proximal renal tubular acidosis, mental retardation, and epilepsy. We also review AE1–3, AE4, and BTR1, addressing their relevance to the study of NCBTs. This review draws together recent advances in our understanding of the phylogenetic origins and physiological relevance of NCBTs and their progenitors. Underlying these advances is progress in such diverse disciplines as physiology, molecular biology, genetics, immunocytochemistry, proteomics, and structural biology. This review highlights the key similarities and differences between individual NCBTs and the genes that encode them and also clarifies the sometimes confusing NCBT nomenclature. PMID:23589833

  10. Coupling Deterministic and Monte Carlo Transport Methods for the Simulation of Gamma-Ray Spectroscopy Scenarios

    SciTech Connect

    Smith, Leon E.; Gesh, Christopher J.; Pagh, Richard T.; Miller, Erin A.; Shaver, Mark W.; Ashbaker, Eric D.; Batdorf, Michael T.; Ellis, J. E.; Kaye, William R.; McConn, Ronald J.; Meriwether, George H.; Ressler, Jennifer J.; Valsan, Andrei B.; Wareing, Todd A.

    2008-10-31

    Radiation transport modeling methods used in the radiation detection community fall into one of two broad categories: stochastic (Monte Carlo) and deterministic. Monte Carlo methods are typically the tool of choice for simulating gamma-ray spectrometers operating in homeland and national security settings (e.g. portal monitoring of vehicles or isotope identification using handheld devices), but deterministic codes that discretize the linear Boltzmann transport equation in space, angle, and energy offer potential advantages in computational efficiency for many complex radiation detection problems. This paper describes the development of a scenario simulation framework based on deterministic algorithms. Key challenges include: formulating methods to automatically define an energy group structure that can support modeling of gamma-ray spectrometers ranging from low to high resolution; combining deterministic transport algorithms (e.g. ray-tracing and discrete ordinates) to mitigate ray effects for a wide range of problem types; and developing efficient and accurate methods to calculate gamma-ray spectrometer response functions from the deterministic angular flux solutions. The software framework aimed at addressing these challenges is described and results from test problems that compare coupled deterministic-Monte Carlo methods and purely Monte Carlo approaches are provided.

  11. Transport and trapping of dust particles in a potential well created by inductively coupled diffused plasmas.

    PubMed

    Choudhary, Mangilal; Mukherjee, S; Bandyopadhyay, P

    2016-05-01

    A versatile linear dusty (complex) plasma device is designed to study the transport and dynamical behavior of dust particles in a large volume. Diffused inductively coupled plasma is generated in the background of argon gas. A novel technique is used to introduce the dust particles in the main plasma by striking a secondary direct current glow discharge. These dust particles are found to get trapped in an electrostatic potential well, which is formed due to the combination of the ambipolar electric field caused by diffusive plasma and the field produced by the charged glass wall of the vacuum chamber. According to the requirements, the volume of the dust cloud can be controlled very precisely by tuning the plasma and discharge parameters. The present device can be used to address the underlying physics behind the transport of dust particles, self-excited dust acoustic waves, and instabilities. The detailed design of this device, plasma production and characterization, trapping and transport of the dust particle, and some of the preliminary experimental results are presented. PMID:27250421

  12. Simultaneous parameter estimation and contaminant source characterization for coupled groundwater flow and contaminant transport modelling

    USGS Publications Warehouse

    Wagner, B.J.

    1992-01-01

    Parameter estimation and contaminant source characterization are key steps in the development of a coupled groundwater flow and contaminant transport simulation model. Here a methodologyfor simultaneous model parameter estimation and source characterization is presented. The parameter estimation/source characterization inverse model combines groundwater flow and contaminant transport simulation with non-linear maximum likelihood estimation to determine optimal estimates of the unknown model parameters and source characteristics based on measurements of hydraulic head and contaminant concentration. First-order uncertainty analysis provides a means for assessing the reliability of the maximum likelihood estimates and evaluating the accuracy and reliability of the flow and transport model predictions. A series of hypothetical examples is presented to demonstrate the ability of the inverse model to solve the combined parameter estimation/source characterization inverse problem. Hydraulic conductivities, effective porosity, longitudinal and transverse dispersivities, boundary flux, and contaminant flux at the source are estimated for a two-dimensional groundwater system. In addition, characterization of the history of contaminant disposal or location of the contaminant source is demonstrated. Finally, the problem of estimating the statistical parameters that describe the errors associated with the head and concentration data is addressed. A stage-wise estimation procedure is used to jointly estimate these statistical parameters along with the unknown model parameters and source characteristics. ?? 1992.

  13. Water transport during metamorphic vein formation: the role of reaction-induced pressure buildup during serpentinization

    NASA Astrophysics Data System (ADS)

    Malvoisin, Benjamin; Podladchikov, Yuri

    2014-05-01

    At slow-spreading ridges, the extension is accommodated both by an exhumation of mantle rocks and a magmatic input. The heat released during the crystallization of the magmas is evacuated through the hydrothermal circulation transporting high-temperature fluids up to mantle rocks which can be hydrated through a serpentinization reaction. At the millimetre scale, water transport is also accommodated by advection in the highly permeable fracture network typically found in serpentinized peridotites. This high permeability is the consequence of fracturing processes related to lithospheric scale deformation, thermal contraction or a pressure build-up associated with the positive volume increase occurring during the reaction. If the relationship between pressure increase and fracturing has been studied in details, the impact of this pressure increases on the fluid flow is still unclear. Therefore, we used existing data on the texture and composition of serpentine veins (mm to µm scale) found in peridotites to identify the physical processes involved in the transport of water during the reaction. A finite difference model was then developed to investigate the couplings between pressure increase and fluid flow at the scale of the vein. This model will allow us to probe the influence on the reaction of parameters such as the kinetics of the reaction, the geometry and the texture of the veins, the amount of the volume increase, or the external forces.

  14. Computational implementation of interfacial kinetic transport theory for water vapour transport in porous media.

    PubMed

    Albaalbaki, Bashar; Hill, Reghan J

    2014-01-01

    A computational framework is developed for applying interfacial kinetic transport theory to predict water vapour permeability of porous media. Modified conservation equations furnish spatially periodic disturbances from which the average flux and, thus, the effective diffusivity is obtained. The equations are solved exactly for a model porous medium comprising parallel layers of gas and solid with arbitrary solid volume fraction. From the microscale effective diffusivity, a two-point boundary-value problem is solved at the macroscale to furnish the water vapour transport rate in membranes subjected to a finite RH differential. Then, the microscale model is implemented using a computational framework (extended finite-element method) to examine the role of particle size, aspect ratio and positioning for periodic arrays of aligned super-ellipses (model particles that pack with high density). We show that the transverse water vapour permeability can be reduced by an order of magnitude only when fibres with a high-aspect ratio cross section are packed in a periodic staggered configuration. Maximum permeability is achieved at intermediate micro-structural length scales, where gas-phase diffusion is enhanced by surface diffusion, but not limited by interfacial-exchange kinetics. The two-dimensional computations demonstrated here are intended to motivate further efforts to develop efficient computational solutions for realistic three-dimensional microstructures.

  15. THE IMPACT OF GROUND WATER-SURFACE WATER INTERACTIONS ON CONTAMINANT TRANSPORT AT CONTAMINATED SITES

    EPA Science Inventory

    The purpose of this document is to provide an overview of the dynamics of chemical processes that govern contaminant transport and speciation during water exchange across the GW/SW transition zone. A conceptual model of the GW/SW transition zone is defined to serve as a starting...

  16. A mathematical model of water and nutrient transport in xylem vessels of a wheat plant.

    PubMed

    Payvandi, S; Daly, K R; Jones, D L; Talboys, P; Zygalakis, K C; Roose, T

    2014-03-01

    At a time of increasing global demand for food, dwindling land and resources, and escalating pressures from climate change, the farming industry is undergoing financial strain, with a need to improve efficiency and crop yields. In order to improve efficiencies in farming, and in fertiliser usage in particular, understanding must be gained of the fertiliser-to-crop-yield pathway. We model one aspect of this pathway; the transport of nutrients within the vascular tissues of a crop plant from roots to leaves. We present a mathematical model of the transport of nutrients within the xylem vessels in response to the evapotranspiration of water. We determine seven different classes of flow, including positive unidirectional flow, which is optimal for nutrient transport from the roots to the leaves; and root multidirectional flow, which is similar to the hydraulic lift process observed in plants. We also investigate the effect of diffusion on nutrient transport and find that diffusion can be significant at the vessel termini especially if there is an axial efflux of nutrient, and at night when transpiration is minimal. Models such as these can then be coupled to whole-plant models to be used for optimisation of nutrient delivery scenarios. PMID:24557938

  17. Using a Coupled Surface water/ Groundwater Model to Study Heat as a Tracer in Three Dimensions

    NASA Astrophysics Data System (ADS)

    Reeves, J.; Hatch, C. E.; Letcher, B. H.

    2014-12-01

    Heat as a tracer has proven to be an effective method for quantifying groundwater - surface water interactions. However, there remains a lack of controlled, experimental data to assess fundamental aspects of heat transport in porous media. There may be a disconnect between field and model-based studies, because: 1) model results have yet to be tested against data from controlled laboratory experiments, and 2) there are often too many variables in field studies to be thoroughly modeled without simplification. This study is comprised of a three-dimensional transient numerical model of heat flow through a porous media coupled with steady state fluid flow using COMSOL Multiphysics. Pressure and temperature outputs are compared to data measured in a laboratory flume. The 3D model enables exploration of the effects of oblique flow paths through a stream bed and/or banks with a (stream) surface water upper boundary on diurnal temperature records. By imposing known flow or temperature gradients in any direction, we can analyze the effects of these diverse gradients on the veracity of current heat as a tracer methods (which assume unidirectional flow) as well as develop valid error statistics for these methods in the presence of non-vertical flow.

  18. Modeling subsurface transport in extensive glaciofluvial and littoral sediments to remediate a municipal drinking water aquifer

    NASA Astrophysics Data System (ADS)

    Bergvall, M.; Grip, H.; Sjöström, J.; Laudon, H.

    2011-07-01

    Few studies have been carried out that cover the entire transport process of pesticides, from application at the soil surface, through subsurface transport, to contamination of drinking water in esker aquifers. In formerly glaciated regions, such as Scandinavia, many of the most important groundwater resources are situated in glaciofluvial eskers. The purpose of the present study was to model and identify significant processes that govern subsurface transport of pesticides in extensive glaciofluvial and littoral sediments. To simulate the transport processes, we coupled a vadose zone model at soil profile scale to a regional groundwater flow model. The model was applied to a municipal drinking-water aquifer, contaminated with the pesticide-metabolite BAM (2,6-dichlorobenzoamide). At regional scale, with the combination of a ten-meter-deep vadose zone and coarse texture, the observed concentrations could be described by the model without assuming preferential flow. A sensitivity analysis revealed that hydraulic conductivity in the aquifer and infiltration rate accounted for almost half of the model uncertainty. The calibrated model was applied to optimize the location of extraction wells for remediation, which were used to validate the predictive modeling. Running a worst-case scenario, the model showed that the establishment of two remediation wells would clean the aquifer in four years, compared to nine years without them. Further development of the model would require additional field measurements in order to improve the description of macrodispersion in deep, sandy vadose zones. We also suggest that future research should focus on characterization of the variability of hydraulic conductivity and its effect on contaminant transport in eskers.

  19. Effect of polymer morphology on proton and water transport through ionomeric polymers. [Perfluorosulfonic ionomer

    SciTech Connect

    Fales, J.L.; Springer, T.E.; Vanderborgh, N.E.; Stroeve, P.

    1985-01-01

    The rate of ionic transport through perfluorosulfonic acid membranes is set by water content within mass transfer channels of the polymer. Consequently, control of water flux is important to control transport rates. Experiments show the influence of cation type on water transport properties and on polymer physical properties. These results support the model that channel geometries are determined by the interaction of coulombic forces within the membrane. Description of these transport processes is accomplished through several mathematical routes.

  20. Transport Phenomena of Water in Molecular Fluidic Channels.

    PubMed

    Vo, Truong Quoc; Kim, BoHung

    2016-01-01

    In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices. PMID:27650138

  1. Transport Phenomena of Water in Molecular Fluidic Channels

    PubMed Central

    Vo, Truong Quoc; Kim, BoHung

    2016-01-01

    In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices. PMID:27650138

  2. Transport Phenomena of Water in Molecular Fluidic Channels

    NASA Astrophysics Data System (ADS)

    Vo, Truong Quoc; Kim, Bohung

    2016-09-01

    In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices.

  3. Transport Phenomena of Water in Molecular Fluidic Channels.

    PubMed

    Vo, Truong Quoc; Kim, BoHung

    2016-01-01

    In molecular-level fluidic transport, where the discrete characteristics of a molecular system are not negligible (in contrast to a continuum description), the response of the molecular water system might still be similar to the continuum description if the time and ensemble averages satisfy the ergodic hypothesis and the scale of the average is enough to recover the classical thermodynamic properties. However, even in such cases, the continuum description breaks down on the material interfaces. In short, molecular-level liquid flows exhibit substantially different physics from classical fluid transport theories because of (i) the interface/surface force field, (ii) thermal/velocity slip, (iii) the discreteness of fluid molecules at the interface and (iv) local viscosity. Therefore, in this study, we present the result of our investigations using molecular dynamics (MD) simulations with continuum-based energy equations and check the validity and limitations of the continuum hypothesis. Our study shows that when the continuum description is subjected to the proper treatment of the interface effects via modified boundary conditions, the so-called continuum-based modified-analytical solutions, they can adequately predict nanoscale fluid transport phenomena. The findings in this work have broad effects in overcoming current limitations in modeling/predicting the fluid behaviors of molecular fluidic devices.

  4. DETERMINATION OF BROMATE IN DRINKING WATERS BY ION CHROMATOGRAPHY WITH INDUCTIVELY COUPLED PLASMA MASS SPECTROMETRIC DETECTION

    EPA Science Inventory

    Bromate is a disinfection by-product in drinking water, formed during the ozonation of source water containing bromide. An inductively coupled plasma mass spectrometer is combined with an ion chromatograph for the analysis of bromate in drinking waters. Three chromatographic colu...

  5. Development of CO2 inversion system based on the adjoint of the global coupled transport model

    NASA Astrophysics Data System (ADS)

    Belikov, Dmitry; Maksyutov, Shamil; Chevallier, Frederic; Kaminski, Thomas; Ganshin, Alexander; Blessing, Simon

    2014-05-01

    We present the development of an inverse modeling system employing an adjoint of the global coupled transport model consisting of the National Institute for Environmental Studies (NIES) Eulerian transport model (TM) and the Lagrangian plume diffusion model (LPDM) FLEXPART. NIES TM is a three-dimensional atmospheric transport model, which solves the continuity equation for a number of atmospheric tracers on a grid spanning the entire globe. Spatial discretization is based on a reduced latitude-longitude grid and a hybrid sigma-isentropic coordinate in the vertical. NIES TM uses a horizontal resolution of 2.5°×2.5°. However, to resolve synoptic-scale tracer distributions and to have the ability to optimize fluxes at resolutions of 0.5° and higher we coupled NIES TM with the Lagrangian model FLEXPART. The Lagrangian component of the forward and adjoint models uses precalculated responses of the observed concentration to the surface fluxes and 3-D concentrations field simulated with the FLEXPART model. NIES TM and FLEXPART are driven by JRA-25/JCDAS reanalysis dataset. Construction of the adjoint of the Lagrangian part is less complicated, as LPDMs calculate the sensitivity of measurements to the surrounding emissions field by tracking a large number of "particles" backwards in time. Developing of the adjoint to Eulerian part was performed with automatic differentiation tool the Transformation of Algorithms in Fortran (TAF) software (http://www.FastOpt.com). This method leads to the discrete adjoint of NIES TM. The main advantage of the discrete adjoint is that the resulting gradients of the numerical cost function are exact, even for nonlinear algorithms. The overall advantages of our method are that: 1. No code modification of Lagrangian model is required, making it applicable to combination of global NIES TM and any Lagrangian model; 2. Once run, the Lagrangian output can be applied to any chemically neutral gas; 3. High-resolution results can be obtained over

  6. Angular Momentum Transport in Solar-type Stars: Testing the Timescale for Core-Envelope Coupling

    NASA Astrophysics Data System (ADS)

    Denissenkov, Pavel A.; Pinsonneault, Marc; Terndrup, Donald M.; Newsham, Grant

    2010-06-01

    We critically examine the constraints on internal angular momentum transport which can be inferred from the spin-down of open cluster stars. The rotation distribution inferred from rotation velocities and periods is consistent for larger and more recent samples, but smaller samples of rotation periods appear biased toward shorter periods relative to vsin i studies. We therefore focus on whether the rotation period distributions observed in star forming regions can be evolved into the observed ones in the Pleiades, NGC 2516, M 34, M 35, M 37, and M 50 with plausible assumptions about star-disk coupling and angular momentum loss from magnetized solar-like winds. Solid-body (SB) models are consistent with the data for low-mass fully convective stars but highly inconsistent for higher mass stars where the surface convection zone can decouple for angular momentum purposes from the radiative interior. The Tayler-Spruit magnetic angular momentum transport mechanism, commonly employed in models of high-mass stars, predicts SB rotation on extremely short timescales of less than 1 Myr and is therefore unlikely to operate in solar-type pre-main-sequence (pre-MS) and MS stars at the predicted rate. Models with core-envelope decoupling can explain the spin-down of 1.0 and 0.8 solar mass slow rotators with characteristic coupling timescales of 55 ± 25 Myr and 175 ± 25 Myr, respectively. The upper envelope of the rotation distribution is more strongly coupled than the lower envelope of the rotation distribution, in accord with theoretical predictions that the angular momentum transport timescale should be shorter for more rapidly rotating stars. Constraints imposed by the solar rotation curve are also discussed. We argue that neither hydrodynamic mechanisms nor our revised and less efficient prescription for the Tayler-Spruit dynamo can reproduce both spin-down and the internal solar rotation profile by themselves. It is likely that a successful model of angular momentum

  7. Model for anodic film growth on aluminum with coupled bulk transport and interfacial reactions.

    PubMed

    DeWitt, Stephen; Thornton, Katsuyo

    2014-05-13

    Films grown through the anodic oxidation of metal substrates are promising for applications ranging from solar cells to medical devices, but the underlying mechanisms of anodic growth are not fully understood. To provide a better understanding of these mechanisms, we present a new 1D model for the anodization of aluminum. In this model, a thin space charge region at the oxide/electrolyte interface couples the bulk ionic transport and the interfacial reactions. Charge builds up in this region, which alters the surface overpotential until the reaction and bulk fluxes are equal. The model reactions at the oxide/electrolyte interface are derived from the Våland-Heusler model, with modifications to allow for deviations from stoichiometry at the interface and the saturation of adsorption sites. The rate equations and equilibrium concentrations of adsorbed species at the oxide/electrolyte interface are obtained from the reactions using Butler-Volmer kinetics, whereas transport-limited reaction kinetics are utilized at the metal/oxide interface. The ionic transport through the bulk oxide is modeled using a newly proposed cooperative transport process, the counter-site defect mechanism. The model equations are evolved numerically. The model is parametrized and validated using experimental data in the literature for the rate of ejection of aluminum species into the electrolyte, embedded charge at the oxide/electrolyte interface, and the barrier thickness and growth rate of porous films. The parametrized model predicts that the embedded charge at the oxide/electrolyte interface decreases monotonically for increasing electrolyte pH at constant current density. The parametrized model also predicts that the embedded charge during potentiostatic anodization is at its steady-state value; the embedded charge at any given time is equal to the embedded charge during galvanostatic anodization at the same current. In addition to simulations of anodized barrier films, this model can be

  8. Coupled inverse geochemical and microbial reactive transport models in porous media

    NASA Astrophysics Data System (ADS)

    Samper, J.; Yang, C.

    2007-12-01

    Microbial processes play a major role in controlling geochemical conditions in subsurface systems. Various laboratory and in situ experiments have been performed to evaluate the relevance of microbial processes and derive key microbial parameters. Such experiments are often interpreted by suboptimal trial-and-error curve fitting. Here we present an inverse model for coupled flow, reactive solute transport, geochemical and microbial processes which overcomes the limitations of trial-and-error methods by making data interpretation in a systematic, objective, and efficient manner. It extends the capabilities of existing inverse models which deal mostly with flow and chemically-reactive solute transport. Our inverse model relies on the microbial reactive transport code BIOCORE of Samper et al. (2006a) and improves the inverse reactive transport model INVERSE- CORE of Dai and Samper (2004) by allowing the simultaneous estimation of geochemical and microbial parameters. The inverse model has been implemented in a finite element code, INVERSE-BIOCORE2D and its capabilities have been verified and tested with a synthetic experiment involving equilibrium speciation, kinetic sorption/desorption and kinetic biodegradation reactions. Model results indicate that both chemical and microbial parameters can be estimated accurately for error-free data. Estimation errors of microbial parameters are larger than those of kinetic sorption parameters and generally increase with increasing standard deviation of data noise. Estimation error of yield coefficient is the smallest among all microbial parameter and which does not depend on data noise. The inverse model has been used also to estimate microbial parameters of a laboratory experiment involving sucrose fermentation by yeast. Inverse estimation improves significantly the fit to measured data.

  9. Modeling Particulate Matter Plumes from 2007 California Wildland Fires Using a Coupled Emissions-Transport System

    NASA Astrophysics Data System (ADS)

    Koziol, B. W.; Owen, R. C.; Erickson, T. A.; French, N. H.

    2010-12-01

    Transport of particulate matter (PM) emissions from 2007 wildland fires in San Diego County were modeled using the HYbrid Single Particle Lagrangian Integrated Trajectory (HYSPLIT model). Fire PM sources (2.5 and 10) were estimated using a statistical, empirically-based fuel consumption and emission model (CONSUME) parameterized using weather data and fuel loadings from the Fuel Characteristics Classification System (FCCS). Using vectorized temporal burn perimeters derived from geostatistical interpolation of fire progression remote sensing images and local physiographic indicators, CONSUME emissions outputs were generated for the daily burned area and entered into HYSPLIT for the transport component. Total daily PM fire emissions were equally distributed over a 24-hour time period. Emissions are then transported in the model for three days. This poster describes the modeling system and reports on calibration and validation methods as well as results for the 2007 PM concentration time series. We evaluate the effectiveness of HYSPLIT’s fully 3-D particle plume scheme and its combined Gaussian-horizontal puff and vertical particle plume scheme. The primary source of calibration data are atmospheric monitoring stations located in the San Diego region. Also detailed are effects of fuel model spatial resolution (30-meter and 1-kilometer fuel beds modeled as separate CONSUME/HYSPLIT scenarios) and influential CONSUME parameters on modeled HYSPLIT concentrations at receptor locations. In addition, potential methods to identify the PM “signal” associated with fire v. anthropogenic emissions are discussed. These methods involve time series comparisons of modeled and in situ PM data in association with HYSPLIT-modeled anthropogenic PM source inventories. PM concentrations estimates from this coupled transport system will be used in a larger project assessing acute respiratory health impacts of fire-emitted pollutants in San Diego County.

  10. How Does Leaf Anatomy Influence Water Transport outside the Xylem?

    PubMed

    Buckley, Thomas N; John, Grace P; Scoffoni, Christine; Sack, Lawren

    2015-08-01

    Leaves are arguably the most complex and important physicobiological systems in the ecosphere. Yet, water transport outside the leaf xylem remains poorly understood, despite its impacts on stomatal function and photosynthesis. We applied anatomical measurements from 14 diverse species to a novel model of water flow in an areole (the smallest region bounded by minor veins) to predict the impact of anatomical variation across species on outside-xylem hydraulic conductance (Kox). Several predictions verified previous correlational studies: (1) vein length per unit area is the strongest anatomical determinant of Kox, due to effects on hydraulic pathlength and bundle sheath (BS) surface area; (2) palisade mesophyll remains well hydrated in hypostomatous species, which may benefit photosynthesis, (3) BS extensions enhance Kox; and (4) the upper and lower epidermis are hydraulically sequestered from one another despite their proximity. Our findings also provided novel insights: (5) the BS contributes a minority of outside-xylem resistance; (6) vapor transport contributes up to two-thirds of Kox; (7) Kox is strongly enhanced by the proximity of veins to lower epidermis; and (8) Kox is strongly influenced by spongy mesophyll anatomy, decreasing with protoplast size and increasing with airspace fraction and cell wall thickness. Correlations between anatomy and Kox across species sometimes diverged from predicted causal effects, demonstrating the need for integrative models to resolve causation. For example, (9) Kox was enhanced far more in heterobaric species than predicted by their having BS extensions. Our approach provides detailed insights into the role of anatomical variation in leaf function.

  11. Structure and Water Transport in Nafion Nanocomposite Membranes

    NASA Astrophysics Data System (ADS)

    Davis, Eric; Page, Kirt

    2014-03-01

    Perfluorinated ionomers, specifically Nafion, are the most widely used ion exchange membranes for vanadium redox flow battery applications, where an understanding of the relationship between membrane structure and transport of water/ions is critical to battery performance. In this study, the structure of Nafion/SiO2 nanocomposite membranes, synthesized using sol-gel chemistry, as well as cast directly from Nafion/SiO2 nanoparticle dispersions, was measured using both small-angle neutron scattering (SANS) and ultra-small-angle neutron scattering (USANS). Through contrast match studies of the SiO2 nanoparticles, direct information on the change in the structure of the Nafion membranes and the ion-transport channels within was obtained, where differences in membrane structure was observed between the solution-cast membranes and the membranes synthesized using sol-gel chemistry. Additionally, water sorption and diffusion in these Nafion/SiO2 nanocomposite membranes were measured using in situ time-resolved Fourier transform infrared-attenuated total reflectance (FTIR-ATR) spectroscopy and dynamic vapor sorption (DVS).

  12. Role of direct electron-phonon coupling across metal-semiconductor interfaces in thermal transport via molecular dynamics

    SciTech Connect

    Lin, Keng-Hua; Strachan, Alejandro

    2015-07-21

    Motivated by significant interest in metal-semiconductor and metal-insulator interfaces and superlattices for energy conversion applications, we developed a molecular dynamics-based model that captures the thermal transport role of conduction electrons in metals and heat transport across these types of interface. Key features of our model, denoted eleDID (electronic version of dynamics with implicit degrees of freedom), are the natural description of interfaces and free surfaces and the ability to control the spatial extent of electron-phonon (e-ph) coupling. Non-local e-ph coupling enables the energy of conduction electrons to be transferred directly to the semiconductor/insulator phonons (as opposed to having to first couple to the phonons in the metal). We characterize the effect of the spatial e-ph coupling range on interface resistance by simulating heat transport through a metal-semiconductor interface to mimic the conditions of ultrafast laser heating experiments. Direct energy transfer from the conduction electrons to the semiconductor phonons not only decreases interfacial resistance but also increases the ballistic transport behavior in the semiconductor layer. These results provide new insight for experiments designed to characterize e-ph coupling and thermal transport at the metal-semiconductor/insulator interfaces.

  13. Structure-dependent water transport across nanopores of carbon nanotubes: toward selective gating upon temperature regulation.

    PubMed

    Zhao, Kuiwen; Wu, Huiying

    2015-04-28

    Determining water structure in nanopores and its influence on water transport behaviour is of great importance for understanding and regulating the transport across nanopores. Here we report an ultrafast-slow flow transition phenomenon for water transport across nanopores of carbon nanotubes owing to the change in water structure in nanopores induced by temperature. By performing extensive molecular dynamics simulations, we show the dependence of water transport behaviours on water structures. Our results indicate that owing to the change in water structure in nanopores, water flux across nanopores with certain pore sizes decreases sharply (nearly 3 orders of magnitude) with the decreasing temperature. This phenomenon is very sensitive to the pore size. The threshold temperatures for the occurrence of the ultrafast-slow flow transition for water transport are also determined for various pore sizes. These findings suggest a novel protocol for selective gating of water and proton conduction across nanopores and temperature-controlled drug release.

  14. Modeling of coupled heat transfer and reactive transport processesin porous media: Application to seepage studies at Yucca Mountain, Nevada

    SciTech Connect

    Mukhopadhyay, Sumit; Sonnenthal, Eric L.; Spycher, Nicolas

    2007-01-15

    When hot radioactive waste is placed in subsurface tunnels, a series of complex changes occurs in the surrounding medium. The water in the pore space of the medium undergoes vaporization and boiling. Subsequently, vapor migrates out of the matrix pore space, moving away from the tunnel through the permeable fracture network. This migration is propelled by buoyancy, by the increased vapor pressure caused by heating and boiling, and through local convection. In cooler regions, the vapor condenses on fracture walls, where it drains through the fracture network. Slow imbibition of water thereafter leads to gradual rewetting of the rock matrix. These thermal and hydrological processes also bring about chemical changes in the medium. Amorphous silica precipitates from boiling and evaporation, and calcite from heating and CO2 volatilization. The precipitation of amorphous silica, and to a much lesser extent calcite, results in long-term permeability reduction. Evaporative concentration also results in the precipitation of gypsum (or anhydrite), halite, fluorite and other salts. These evaporative minerals eventually redissolve after the boiling period is over, however, their precipitation results in a significant temporary decrease in permeability. Reduction of permeability is also associated with changes in fracture capillary characteristics. In short, the coupled thermal-hydrological-chemical (THC) processes dynamically alter the hydrological properties of the rock. A model based on the TOUGHREACT reactive transport software is presented here to investigate the impact of THC processes on flow near an emplacement tunnel at Yucca Mountain, Nevada. We show how transient changes in hydrological properties caused by THC processes often lead to local flow channeling and saturation increases above the tunnel. For models that include only permeability changes to fractures, such local flow channeling may lead to seepage relative to models where THC effects are ignored. However

  15. Modeling of coupled heat transfer and reactive transport processesin porous media: Application to seepage studies at Yucca Mountain, Nevada

    SciTech Connect

    Mukhopadhyay, S.; Sonnenthal, E.L.; Spycher, N.

    2007-01-15

    When hot radioactive waste is placed in subsurface tunnels, a series of complex changes occurs in the surrounding medium. The water in the pore space of the medium undergoes vaporization and boiling. Subsequently, vapor migrates out of the matrix pore space, moving away from the tunnel through the permeable fracture network. This migration is propelled by buoyancy, by the increased vapor pressure caused by heating and boiling, and through local convection. In cooler regions, the vapor condenses on fracture walls, where it drains through the fracture network. Slow imbibition of water thereafter leads to gradual rewetting of the rock matrix. These thermal and hydrological processes also bring about chemical changes in the medium. Amorphous silica precipitates from boiling and evaporation, and calcite from heating and CO{sub 2} volatilization. The precipitation of amorphous silica, and to a much lesser extent calcite, results in long-term permeability reduction. Evaporative concentration also results in the precipitation of gypsum (or anhydrite), halite, fluorite and other salts. These evaporative minerals eventually redissolve after the boiling period is over, however, their precipitation results in a significant temporary decrease in permeability. Reduction of permeability is also associated with changes in fracture capillary characteristics. In short, the coupled thermal-hydrological-chemical (THC) processes dynamically alter the hydrological properties of the rock. A model based on the TOUGHREACT reactive transport software is presented here to investigate the impact of THC processes on flow near an emplacement tunnel at Yucca Mountain, Nevada. We show how transient changes in hydrological properties caused by THC processes often lead to local flow channeling and saturation increases above the tunnel. For models that include only permeability changes to fractures, such local flow channeling may lead to seepage relative to models where THC effects are ignored

  16. A coupled field study of subsurface fracture flow and colloid transport

    NASA Astrophysics Data System (ADS)

    Zhang, Wei; Tang, Xiang-Yu; Weisbrod, Noam; Zhao, Pei; Reid, Brian J.

    2015-05-01

    Field studies of subsurface transport of colloids, which may act as carriers of contaminants, are still rare. This is particularly true for heterogeneous and fractured matrices. To address this knowledge gap, a 30-m long monitoring trench was constructed at the lower end of sloping farmland in central Sichuan, southwest China. During the summer of 2013, high resolution dynamic and temporal fracture flow discharging from the interface between fractured mudrock and impermeable sandstone was obtained at intervals of 5 min (for fast rising stages), 30-60 min (for slow falling stages) or 15 min (at all other times). This discharge was analyzed to elucidate fracture flow and colloid transport in response to rainfall events. Colloid concentrations were observed to increase quickly once rainfall started (∼15-90 min) and reached peak values of up to 188 mg/L. Interestingly, maximum colloid concentration occurred prior to the arrival of flow discharge peak (i.e. maximum colloid concentration was observed before saturation of the soil layer). Rainfall intensity (rather than its duration) was noted to be the main factor controlling colloid response and transport. Dissolved organic carbon concentration and δ18O dynamics in combination with soil water potential were used to apportion water sources of fracture flow at different stages. These approaches suggested the main source of the colloids discharged to be associated with the flushing of colloids from the soil mesopores and macropores. Beyond the scientific interest of colloid mobilization and transport at the field scale, these results have important implications for a region of about 160,000 km2 in southwest China that featured similar hydrogeologic settings as the experimental site. In this agriculture-dominated area, application of pesticides and fertilizers to farmland is prevalent. These results highlight the need to avoid such applications immediately before rainfall events in order to reduce rapid migration to

  17. Particle-facilitated transport of lindane in water-saturated tropical lateritic porous media.

    PubMed

    Ngueleu, Stéphane K; Grathwohl, Peter; Cirpka, Olaf A

    2014-07-01

    The persistent insecticide lindane [(1α,2α,3β,4α,5α,6β)-1,2,3,4,5,6-hexachlorocyclohexane] is still in use in many tropical countries and remains a threat to soil and water quality. We studied the sorption and transport of lindane onto and through lateritic soils in both the absence and presence of lignite particles, onto which lindane may preferably sorb. We determined a linear distribution coefficient of lindane onto the soil matrix of 3.38 ± 0.16 L kg. Soil particles were not released from the porous medium on changing ionic strength, and also transport of lindane was not affected by changes in ionic strength. We fitted coupled transport models for lindane and the particles to the data, revealing that: (i) sorption kinetics of lindane onto the matrix is described best by intraparticle diffusion; (ii) 20% of the total porosity of the lateritic sample is intraparticle porosity; and (iii) only lignite particles with a median diameter <0.45 μm were not retained in the porous medium and thus facilitated the transport of lindane. We conclude that although lindane and similar pollutants may sorb on tropical lateritic porous media, their transport may be facilitated by particles with high organic-C content or dissolved organic C (DOC). This may be of relevance in farmlands and swamp groundwater systems where DOC, produced by leaching or slow biodegradation of surface organic matter, could cause rapid groundwater contamination by sorbing pollutants. Moreover, the results of this study can help to understand nanoparticle behavior in lateritic soils as the size of particles that facilitate lindane transport approaches the nanoparticle size range.

  18. Modeling of highly brines transport in large water bodies

    NASA Astrophysics Data System (ADS)

    Lyubimova, T. P.; Lepikhin, A. P.; Parshakova, Y. N.; Tiunov, A. A.

    2010-05-01

    The paper deals with the numerical modeling of a dilution and transport of highly brines in large water bodies taking into account the density stratification effects. This problem has an exceptional importance for the guarantee of ecological security of the Kama Reservoir in the conditions of extending exploitation of Verhnekamsk deposit of potassium and magnesium salts - one of the largest in the world. The output of million of tones of the potassium fertilizer is accompanied by the producing of the same quantity of highly brines demanding utilization. With the existing technologies the desalination of such quantity of brines is extremely energy-capacious and almost inapplicable. That is why main way for the brine utilization is the release into the surface water bodies or underground water-bearing horizons. Since the uncertainty level in the parameter setting for underground water-bearing horizons is higher than that for the surface water bodies, under the same or close conditions the release into the surface water bodies is considerably less dangerous. The main water body able to assimilate such huge amount of the removed brines is the upper part of the Kama Reservoir located within the Solikamsk-Berezniki industrial centre. The wastewater arriving from this centre make a decisive contribution to the formation of hydrochemical regime of Kama river. We suggested two-dimensional imitational hydrodynamical model allowing to determine the possible pollution zones depending on the flow rate and concentration of pollutant, flow rate and water level in the Kama river and wind characteristics in the zone of pollutant discharge. This model allows not only to calculate the distribution of pollution zones for various pollutant sources but also to estimate the consequences of emergencies. The Kama river near the Solikamsk-Berezniki industrial centre has complex morphometry. For the complete and efficient accounting for the morphometry peculiarities the non-linear orthogonal

  19. Generic reactive transport codes as flexible tools to integrate soil organic matter degradation models with water, transport and geochemistry in soils

    NASA Astrophysics Data System (ADS)

    Jacques, Diederik; Gérard, Fréderic; Mayer, Uli; Simunek, Jirka; Leterme, Bertrand

    2016-04-01

    A large number of organic matter degradation, CO2 transport and dissolved organic matter models have been developed during the last decades. However, organic matter degradation models are in many cases strictly hard-coded in terms of organic pools, degradation kinetics and dependency on environmental variables. The scientific input of the model user is typically limited to the adjustment of input parameters. In addition, the coupling with geochemical soil processes including aqueous speciation, pH-dependent sorption and colloid-facilitated transport are not incorporated in many of these models, strongly limiting the scope of their application. Furthermore, the most comprehensive organic matter degradation models are combined with simplified representations of flow and transport processes in the soil system. We illustrate the capability of generic reactive transport codes to overcome these shortcomings. The formulations of reactive transport codes include a physics-based continuum representation of flow and transport processes, while biogeochemical reactions can be described as equilibrium processes constrained by thermodynamic principles and/or kinetic reaction networks. The flexibility of these type of codes allows for straight-forward extension of reaction networks, permits the inclusion of new model components (e.g.: organic matter pools, rate equations, parameter dependency on environmental conditions) and in such a way facilitates an application-tailored implementation of organic matter degradation models and related processes. A numerical benchmark involving two reactive transport codes (HPx and MIN3P) demonstrates how the process-based simulation of transient variably saturated water flow (Richards equation), solute transport (advection-dispersion equation), heat transfer and diffusion in the gas phase can be combined with a flexible implementation of a soil organic matter degradation model. The benchmark includes the production of leachable organic matter

  20. Lattice Boltzmann technique for heat transport phenomena coupled with melting process

    NASA Astrophysics Data System (ADS)

    Ibrahem, A. M.; El-Amin, M. F.; Mohammadein, A. A.; Gorla, Rama Subba Reddy

    2016-04-01

    In this work, the heat transport phenomena coupled with melting process are studied by using the enthalpy-based lattice Boltzmann method (LBM). The proposed model is a modified version of thermal LB model, where could avoid iteration steps and ensures high accuracy. The Bhatnagar-Gross-Krook (BGK) approximation with a D1Q2 lattice was used to determine the temperature field for one-dimensional melting by conduction and multi-distribution functions (MDF) with D2Q9 lattice was used to determine the density, velocity and temperature fields for two-dimensional melting by natural convection. Different boundary conditions including Dirichlet, adiabatic and bounce-back boundary conditions were used. The influence of increasing Rayleigh number (from 103 to 105) on temperature distribution and melting process is studied. The obtained results show that a good agreement with the analytical solution for melting by conduction case and with the benchmark solution for melting by convection.

  1. Fluctuation-induced transport of two coupled particles: Effect of the interparticle interaction

    NASA Astrophysics Data System (ADS)

    Makhnovskii, Yurii A.; Rozenbaum, Viktor M.; Sheu, Sheh-Yi; Yang, Dah-Yen; Trakhtenberg, Leonid I.; Lin, Sheng Hsien

    2014-06-01

    We consider a system of two coupled particles fluctuating between two states, with different interparticle interaction potentials and particle friction coefficients. An external action drives the interstate transitions that induces reciprocating motion along the internal coordinate x (the interparticle distance). The system moves unidirectionally due to rectification of the internal motion by asymmetric friction fluctuations and thus operates as a dimeric motor that converts input energy into net movement. We focus on how the law of interaction between the particles affects the dimer transport and, in particular, the role of thermal noise in the motion inducing mechanism. It is argued that if the interaction potential behaves at large distances as xα, depending on the value of the exponent α, the thermal noise plays a constructive (α > 2), neutral (α = 2), or destructive (α < 2) role. In the case of α = 1, corresponding piecewise linear potential profiles, an exact solution is obtained and discussed in detail.

  2. Secondary fusion coupled deuteron/triton transport simulation and thermal-to-fusion neutron convertor measurement

    SciTech Connect

    Wang, G. B.; Wang, K.; Liu, H. G.; Li, R. D.

    2013-07-01

    A Monte Carlo tool RSMC (Reaction Sequence Monte Carlo) was developed to simulate deuteron/triton transportation and reaction coupled problem. The 'Forced particle production' variance reduction technique was used to improve the simulation speed, which made the secondary product play a major role. The mono-energy 14 MeV fusion neutron source was employed as a validation. Then the thermal-to-fusion neutron convertor was studied with our tool. Moreover, an in-core conversion efficiency measurement experiment was performed with {sup 6}LiD and {sup 6}LiH converters. Threshold activation foils was used to indicate the fast and fusion neutron flux. Besides, two other pivotal parameters were calculated theoretically. Finally, the conversion efficiency of {sup 6}LiD is obtained as 1.97x10{sup -4}, which matches well with the theoretical result. (authors)

  3. Universal transport dynamics in a quenched tunnel-coupled Luttinger liquid

    NASA Astrophysics Data System (ADS)

    Gambetta, F. M.; Cavaliere, F.; Citro, R.; Sassetti, M.

    2016-07-01

    The transport dynamics of a quenched Luttinger liquid tunnel-coupled to a fermionic reservoir is investigated. In the transient dynamics, we show that for a sudden quench of the electron interaction universal power-law decay in time of the tunneling current occurs, ascribed to the presence of entangled compound excitations created by the quench. In sharp contrast to the usual nonuniversal power-law behavior of a zero-temperature nonquenched Luttinger liquid, the steady-state tunneling current is Ohmic and can be explained in terms of an effective quench-activated heating of the system. Our study unveils an unconventional dynamics for a quenched Luttinger liquid that could be identified in quenched cold Fermi gases.

  4. A stable scheme for computation of coupled transport and equilibrium equations in tokamaks

    NASA Astrophysics Data System (ADS)

    Fable, E.; Angioni, C.; Ivanov, A. A.; Lackner, K.; Maj, O.; Yu, S.; Medvedev; Pautasso, G.; Pereverzev, G. V.

    2013-03-01

    The coupled system consisting of 1D radial transport equations and the quasi-static 2D magnetic equilibrium equation for axisymmetric systems (tokamaks) is known to be prone to numerical instabilities, either due to propagation of numerical errors in the iteration process, or due to the choice of the numerical scheme itself. In this paper, a possible origin of these instabilities, specifically associated with the latter condition, is discussed and an approach is chosen, which is shown to have good accuracy and stability properties. This scheme is proposed to be used within those codes for which the poloidal flux ψ is the quantity solved for in the current diffusion equation. Mathematical arguments are used to study the convergence properties of the proposed scheme.

  5. Heat transport in confined strongly coupled two-dimensional dust clusters

    SciTech Connect

    Kudelis, Giedrius; Thomsen, Hauke; Bonitz, Michael

    2013-07-15

    Dusty plasmas are a model system for studying strong correlation. The dust grains’ size of a few micro-meters and their characteristic oscillation frequency of a few hertz allow for an investigation of many-particle effects on an “atomic” level. In this article, we model the heat transport through an axially confined 2D dust cluster from the center to the outside. The system behaves particularly interesting since heat is not only conducted within the dust component but also transferred to the neutral gas. Fitting the analytical solution to the radial temperature profiles obtained in molecular dynamics simulations allows to determine the heat conductivity k. The heat conductivity is found to be constant over a wide range of coupling strengths even including the phase transition from solid to liquid here, as it was also found in extended systems by Nosenko et al.[Phys. Rev. Lett. 100, 025003 (2008)].

  6. Two-scale approach for the coupled heat and moisture transport

    NASA Astrophysics Data System (ADS)

    Kruis, Jaroslav; Krejčí, Tomáš

    2016-06-01

    This paper describes two-level approach for coupled heat and moisture transport in masonry structures. Motivation for two-level description comes from two major difficulties connected with masonry. First, the size of stone blocks is much larger than the size of mortar layers and very fine mesh has to be used. Second, the masonry composition is always random and therefore the concept of representative volume is reasonable. In two-level approach, the macro-scale level deals with a structure while the meso-scale level is concentrated on detailed composition of the masonry. Connection between the macro and meso level will be described. This two-level approach is suitable for parallel computers.

  7. Electronic transport in DNA sequences: The role of correlations and inter-strand coupling

    NASA Astrophysics Data System (ADS)

    Albuquerque, E. L.; Lyra, M. L.; de Moura, F. A. B. F.

    2006-10-01

    We investigate the electronic properties in sequences of single and double-strand DNA molecules made up from the nucleotides guanine G, adenine A, cytosine C and thymine T. Using a tight-binding formulation we solve the time-dependent Schrödinger equation to compute the spread of initially localized wave packets. We also compute the localization length in finite segments by employing a Green's function recursion method. We compare the results for the genomic DNA sequence with those of two artificial sequences, namely the quasiperiodic Rudin-Shapiro one, which has long-range correlations, and a intra-strand pair correlated DNA sequence. We found that the short-range character of the intra-strand correlations suffices for a quantitative description of the one-electron wave-packet dynamics in the double-strand real DNA sequences. Further, the inter-strand coupling promotes electronic transport over a longer segment.

  8. Coupled ionic and electronic transport model of thin-film semiconductor memristive behavior.

    PubMed

    Strukov, Dmitri B; Borghetti, Julien L; Williams, R Stanley

    2009-05-01

    The memristor, the fourth passive circuit element, was predicted theoretically nearly 40 years ago, but we just recently demonstrated both an intentional material system and an analytical model that exhibited the properties of such a device. Here we provide a more physical model based on numerical solutions of coupled drift-diffusion equations for electrons and ions with appropriate boundary conditions. We simulate the dynamics of a two-terminal memristive device based on a semiconductor thin film with mobile dopants that are partially compensated by a small amount of immobile acceptors. We examine the mobile ion distributions, zero-bias potentials, and current-voltage characteristics of the model for both steady-state bias conditions and for dynamical switching to obtain physical insight into the transport processes responsible for memristive behavior in semiconductor films.

  9. Spin-Dependent Electron Transport Through a Three-Terminal Mesoscopic Spin-Orbit Coupled Systems

    NASA Astrophysics Data System (ADS)

    Xu, Zhonghui; Xiao, Xianbo; Chen, Yuguang

    2013-03-01

    We studied theoretically the spin-dependent electron transport properties of a three-terminal nanostructure proposed by Xiao and Chen [J. Appl. Phys.1, 108 (2010)]. The spin-resolved recursive Green's function method is used to calculate the three-terminal spin-polarization. We focus on the influence both of the structural parameters and Rashba spin-orbit coupling (SOC) strength in the investigated system. It is shown that the spin-polarization is still a reasonable value for being observable in experiment with small Rashba SOC strength and longer length of the wide region in the investigated system. The underlying physics is revealed to originate from the effect of SOC-induced effective magnetic field at the structure-induced Fano resonance. This length of the middle wide region in three-terminal nanostructure can be more easily fabricated experimentally.

  10. Heat Transport in Spin Chains with Weak Spin-Phonon Coupling.

    PubMed

    Chernyshev, A L; Rozhkov, A V

    2016-01-01

    The heat transport in a system of S=1/2 large-J Heisenberg spin chains, describing closely Sr(2)CuO(3) and SrCuO(2) cuprates, is studied theoretically at T≪J by considering interactions of the bosonized spin excitations with optical phonons and defects. Treating rigorously the multiboson processes, we derive a microscopic spin-phonon scattering rate that adheres to an intuitive picture of phonons acting as thermally populated defects for the fast spin excitations. The mean-free path of the latter exhibits a distinctive T dependence reflecting a critical nature of spin chains and gives a close description of experiments. By the naturalness criterion of realistically small spin-phonon interaction, our approach stands out from previous considerations that require large coupling constants to explain the data and thus imply a spin-Peierls transition, absent in real materials. PMID:26799043

  11. Scrape-off layer modeling using coupled plasma and neutral transport codes

    SciTech Connect

    Stotler, D.P.; Coster, D.P.; Ehrdardt, A.B.; Karney, C.F.F.; Petravic, M.; Braams, B.J.

    1992-05-01

    An effort is made to refine the neutral transport model used in the B2 edge plasma code by coupling it to the DEGAS Monte Carlo code. Results are discussed for a simulation of a high recycling divertor. It appears that on the order of 100 iterations between the two codes are required to achieve a converged solution. However, the amount of computer time used in the DEGAS simulations is large, making complete runs impractical for design purposes. On the other hand, the differences in the resulting plasma parameters when compared to the B2 analytic neutrals model indicate that it would be worthwhile to explore techniques for speeding up the control system of codes.

  12. MODELING COUPLING OF EEL GRASS ZOSTRA MARINA AND WATER FLOW

    EPA Science Inventory

    Ecological effects caused by submerged aquatic vegetation not only depend on the plants and their morphology but also on the flow and transport patterns of dissolved and suspended constituents near the canopy. The height of the canopy is a major parameter in any quantitative an...

  13. Uncertanity Analysis in Parameter Estimation of Coupled Bacteria-Sediment Fate and Transport in Streams

    NASA Astrophysics Data System (ADS)

    Massoudieh, A.; Le, T.; Pachepsky, Y. A.

    2014-12-01

    E. coli is widely used as an fecal indicator bacteria in streams. It has been shown that the interaction between sediments and the bacteria is an important factor in determining its fate and transport in water bodies. In this presentation parameter estimation and uncertainty analysis of a mechanistic model of bacteria-sediment interaction respectively using a hybrid genetic algorithm and Makov-Chain Monte Carlo (MCMC) approach will be presented. The physically-based model considers the advective-dispersive transport of sediments as well as both free-floating and sediment-associated bacteria in the water column and also the fate and transport of bacteria in the bed sediments in a small stream. The bed sediments are treated as a distributed system which allows modeling the evolution of the vertical distribution of bacteria as a result of sedimentation and resuspension, diffusion and bioturbation in the sediments. One-dimensional St. Venant's equation is used to model flow in the stream. The model is applied to sediment and E. coli concentration data collected during a high flow event in a small stream historically receiving agricultural runoff. Measured total suspended sediments and total E. coli concentrations in the water column at three sections of the stream are used for the parameter estimation. The data on the initial distribution of E. coli in the sediments was available and was used as the initial conditions. The MCMC method is used to estimate the joint probability distribution of model parameters including sediment deposition and erosion rates, critical shear stress for deposition and erosion, attachment and detachment rate constants of E. coli to/from sediments and also the effective diffusion coefficients of E. coli in the bed sediments. The uncertainties associated with the estimated parameters are quantified via the MCMC approach and the correlation between the posterior distribution of parameters have been used to assess the model adequacy and

  14. NBCe1 as a Model Carrier for Understanding the Structure-Function Properties of Na+-Coupled SLC4 Transporters in Health and Disease

    PubMed Central

    Kurtz, Ira

    2014-01-01

    SLC4 transporters are membrane proteins that in general mediate the coupled transport of bicarbonate (carbonate) and share amino acid sequence homology. These proteins differ as to whether they also transport Na+ and/or Cl−, in addition to their charge transport stoichiometry, membrane targeting, substrate affinities, developmental expression, regulatory motifs, and protein-protein interactions. These differences account in part for the fact that functionally, SLC4 transporters have various physiological roles in mammals including transepithelial bicarbonate transport, intracellular pH regulation, transport of Na+ and/or Cl−, and possibly water. Bicarbonate transport is not unique to the SLC4 family since the structurally unrelated SLC26 family has at least three proteins that mediate Cl−-HCO3− exchange. The present review focuses on the first of the sodium-dependent SLC4 transporters that was identified whose structure has been most extensively studied: the electrogenic Na+-base cotransporter NBCe1. Mutations in NBCe1 cause proximal renal tubular acidosis (pRTA) with neurologic and ophthalmologic extrarenal manifestations. Recent studies have characterized important structure-function properties of the transporter and how they are perturbed as a result of mutations that cause pRTA. It has become increasingly apparent that the structure of NBCe1 differs in several key features from the SLC4 Cl−-HCO3− exchanger AE1 whose structural properties have been well-studied. In this review, the structure-function properties and regulation of NBCe1 will be highlighted and its role in health and disease will be reviewed in detail. PMID:24515290

  15. [GABA(A)-Coupled Cl-/HCO3(-)-ATPase: Candidate for an Novel Primary Active Transporter in Neuronal Membranes].

    PubMed

    Menzikov, S A

    2015-01-01

    Cl(-)-transport systems in cell membranes from various origins (including neurons) play an important role in different processes of their vital functions. Various transport mechanisms involved in the maintenance of intracellular concentration of Cl- that differs from concentration equilibrium have been considered. This review provides the biochemical properties of the GABA(A)-coupled Cl-/HCO3(-)-ATPase which is a candidate for an novel primary active system in neuronal membranes. Special emphasis has been placed on a review of the prerequisites for the existence of the GABA(A)-coupled ATPase. This work provides data for the benefit not only functional but also the alleged structural coupling of the enzyme with GABA(A)-receptors. It is concluded on the importance of the found ATPase in primary active transport processes across the plasma membrane of neuronal cells with different level of the organization.

  16. Enhancing the ballistic thermal transport of silicene through smooth interface coupling

    NASA Astrophysics Data System (ADS)

    Chen, Chao-Yu; She, Yanchao; Xiao, Huaping; Ding, Jianwen; Cao, Juexian; Guo, Zhi-Xin

    2016-04-01

    We have performed nonequilibrium molecular dynamics calculations on the length (L ) dependence of thermal conductivity (K ) of silicene both supported on and sandwiched between the smooth surfaces, i.e. h-BN, at room temperature. We find that K of silicene follows a power law K\\propto {{L}β} , with β increasing from about 0.3-0.4 under the effect of interface coupling, showing an enhancement of the ballistic thermal transport of silicene. We also find that β can be further increased to about 0.6 by increasing the interface coupling strength for the silicene sandwiched between h-BN. The increase of β for the supported case is found to come from the variation of the flexural acoustic (ZA) phonon mode and the first optical phonon mode induced by the substrate, whereas the unusual increase of β for the sandwiched case is attributed to the increment of velocities of all three acoustic phonon modes. These findings provide an interesting route for manipulating the ballistic energy flow in nanomaterials.

  17. Enhancing the ballistic thermal transport of silicene through smooth interface coupling.

    PubMed

    Chen, Chao-Yu; She, Yanchao; Xiao, Huaping; Ding, Jianwen; Cao, Juexian; Guo, Zhi-Xin

    2016-04-13

    We have performed nonequilibrium molecular dynamics calculations on the length (L) dependence of thermal conductivity (Κ) of silicene both supported on and sandwiched between the smooth surfaces, i.e. h-BN, at room temperature. We find that Κ of silicene follows a power law Κ [proportional] L(β), with β increasing from about 0.3-0.4 under the effect of interface coupling, showing an enhancement of the ballistic thermal transport of silicene. We also find that β can be further increased to about 0.6 by increasing the interface coupling strength for the silicene sandwiched between h-BN. The increase of β for the supported case is found to come from the variation of the flexural acoustic (ZA) phonon mode and the first optical phonon mode induced by the substrate, whereas the unusual increase of β for the sandwiched case is attributed to the increment of velocities of all three acoustic phonon modes. These findings provide an interesting route for manipulating the ballistic energy flow in nanomaterials. PMID:26965319

  18. Multi-directional Spin Transport at Interfaces with Spin-Orbit Coupling

    NASA Astrophysics Data System (ADS)

    Amin, Vivek; Stiles, Mark

    Spin transport remains poorly understood in multilayer systems with interfacial spin-orbit coupling. Currently, drift-diffusion models cannot accurately treat this phenomenon, since the important consequences of interfacial spin-orbit scattering remain uncharacterized in a systematic way. Here we present boundary conditions suitable for drift-diffusion models that capture the phenomenology of interfacial spin-orbit coupling. To access their viability we compare solutions of the drift-diffusion and Boltzmann equations in a Co/Pt bilayer, since the latter approach yields a momentum-dependent distribution function equipped to describe spin-orbit scattering. A key result is that in-plane electric fields create spin accumulations and spin currents polarized in all directions, which describes a generalization of the Rashba-Edelstein and spin Hall effects. In heavy metal/ferromagnet bilayers, this phenomenon provides a mechanism for the creation of damping-like and field-like torques; it also leads to possible reinterpretations of experiments in which interfacial torques are thought to be suppressed. We discuss the interpretation of experiments involving spin orbit torque, spin pumping/memory loss, the Rashba-Edelstein effect, and the spin Hall magnetoresistance.

  19. Single-photon transport through an atomic chain coupled to a one-dimensional nanophotonic waveguide

    NASA Astrophysics Data System (ADS)

    Liao, Zeyang; Zeng, Xiaodong; Zhu, Shi-Yao; Zubairy, M. Suhail

    2015-08-01

    We study the dynamics of a single-photon pulse traveling through a linear atomic chain coupled to a one-dimensional (1D) single mode photonic waveguide. We derive a time-dependent dynamical theory for this collective many-body system which allows us to study the real time evolution of the photon transport and the atomic excitations. Our analytical result is consistent with previous numerical calculations when there is only one atom. For an atomic chain, the collective interaction between the atoms mediated by the waveguide mode can significantly change the dynamics of the system. The reflectivity of a photon can be tuned by changing the ratio of coupling strength and the photon linewidth or by changing the number of atoms in the chain. The reflectivity of a single-photon pulse with finite bandwidth can even approach 100 % . The spectrum of the reflected and transmitted photon can also be significantly different from the single-atom case. Many interesting physical phenomena can occur in this system such as the photonic band-gap effects, quantum entanglement generation, Fano-like interference, and superradiant effects. For engineering, this system may serve as a single-photon frequency filter, single-photon modulation, and may find important applications in quantum information.

  20. Single Photon Transport through an Atomic Chain Coupled to a One-dimensional Photonic Waveguide

    NASA Astrophysics Data System (ADS)

    Liao, Zeyang; Zeng, Xiaodong; Zubairy, M. Suhail

    2015-03-01

    We study the dynamics of a single photon pulse travels through a linear atomic chain coupled to a one-dimensional (1D) single mode photonic waveguide. We derive a time-dependent dynamical theory for this collective many-body system which allows us to study the real time evolution of the photon transport and the atomic excitations. Our result is consistent with previous calculations when there is only one atom. For an atomic chain, the collective interaction between the atoms mediated by the waveguide mode can significantly change the dynamics of the system. The reflectivity can be tuned by changing the ratio of coupling strength and the photon linewidth or by changing the number of atoms in the chain. The reflectivity of a single photon pulse with finite bandwidth can even approach 100%. The spectrum of the reflected and transmitted photon can also be significantly different from the single atom case. Many interesting physics can occur in this system such as the photonic bandgap effects, quantum entanglement generation, Fano-type interference, superradiant effects and nonlinear frequency conversion. For engineering, this system may be used as a single photon frequency filter, single photon modulation and photon storage.

  1. Enhancing the ballistic thermal transport of silicene through smooth interface coupling.

    PubMed

    Chen, Chao-Yu; She, Yanchao; Xiao, Huaping; Ding, Jianwen; Cao, Juexian; Guo, Zhi-Xin

    2016-04-13

    We have performed nonequilibrium molecular dynamics calculations on the length (L) dependence of thermal conductivity (Κ) of silicene both supported on and sandwiched between the smooth surfaces, i.e. h-BN, at room temperature. We find that Κ of silicene follows a power law Κ [proportional] L(β), with β increasing from about 0.3-0.4 under the effect of interface coupling, showing an enhancement of the ballistic thermal transport of silicene. We also find that β can be further increased to about 0.6 by increasing the interface coupling strength for the silicene sandwiched between h-BN. The increase of β for the supported case is found to come from the variation of the flexural acoustic (ZA) phonon mode and the first optical phonon mode induced by the substrate, whereas the unusual increase of β for the sandwiched case is attributed to the increment of velocities of all three acoustic phonon modes. These findings provide an interesting route for manipulating the ballistic energy flow in nanomaterials.

  2. Modeling climate change impacts on maize growth with the focus on plant internal water transport

    NASA Astrophysics Data System (ADS)

    Heinlein, Florian; Biernath, Christian; Klein, Christian; Thieme, Christoph; Priesack, Eckart

    2015-04-01

    Based on climate change experiments in chambers and on field measurements, the scientific community expects regional and global changes of crop biomass production and yields. In central Europe one major aspect of climate change is the shift of precipitation towards winter months and the increase of extreme events, e.g. heat stress and heavy precipitation, during the main growing season in summer. To understand water uptake, water use, and transpiration rates by plants numerous crop models were developed. We tested the ability of two existing canopy models (CERES-Maize and SPASS) embedded in the model environment Expert-N5.0 to simulate the water balance, water use efficiency and crop growth. Additionally, sap flow was measured using heat-ratio measurement devices at the stem base of individual plants. The models were tested against data on soil water contents, as well as on evaporation and transpiration rates of Maize plants, which were grown on lysimeters at Helmholtz Zentrum München and in the field at the research station Scheyern, Germany, in summer 2013 and 2014. We present the simulation results and discuss observed shortcomings of the models. CERES-Maize and SPASS could simulate the measured dynamics of xylem sap flow. However, these models oversimplify plant water transport, and thus, cannot explain the underlying mechanisms. Therefore, to overcome these shortcomings, we additionally propose a new model, which is based on two coupled 1-D Richards equations, describing explicitly the plant and soil water transport. This model, which has previously successfully been applied to simulate water flux of 94 individual beech trees of an old-grown forest, will lead to a more mechanistic representation of the soil-plant-water-flow-continuum. This xylem water flux model was now implemented into the crop model SPASS and adjusted to simulate water flux of single maize plants. The modified version is presented and explained. Basic model input requirements are the plant

  3. Water activated doping and transport in multilayered germanane crystals.

    PubMed

    Young, Justin R; Chitara, Basant; Cultrara, Nicholas D; Arguilla, Maxx Q; Jiang, Shishi; Fan, Fan; Johnston-Halperin, Ezekiel; Goldberger, Joshua E

    2016-01-27

    The synthesis of germanane (GeH) has opened the door for covalently functionalizable 2D materials in electronics. Herein, we demonstrate that GeH can be electronically doped by incorporating stoichiometric equivalents of phosphorus dopant atoms into the CaGe2 precursor. The electronic properties of these doped materials show significant atmospheric sensitivity, and we observe a reduction in resistance by up to three orders of magnitude when doped samples are measured in water-containing atmospheres. This variation in resistance is a result of water activation of the phosphorus dopants. Transport measurements in different contact geometries show a significant anisotropy between in-plane and out-of-plane resistances, with a much larger out-of-plane resistance. These measurements along with finite element modeling results predict that the current distribution in top-contacted crystals is restricted to only the topmost, water activated crystal layers. Taken together, these results pave the way for future electronic and optoelectronic applications utilizing group IV graphane analogues.

  4. The human proton-coupled folate transporter: Biology and therapeutic applications to cancer.

    PubMed

    Desmoulin, Sita Kugel; Hou, Zhanjun; Gangjee, Aleem; Matherly, Larry H

    2012-12-01

    This review summarizes the biology of the proton-coupled folate transporter (PCFT). PCFT was identified in 2006 as the primary transporter for intestinal absorption of dietary folates, as mutations in PCFT are causal in hereditary folate malabsorption (HFM) syndrome. Since 2006, there have been major advances in understanding the mechanistic roles of critical amino acids and/or domains in the PCFT protein, many of which were identified as mutated in HFM patients, and in characterizing transcriptional control of the human PCFT gene. With the recognition that PCFT is abundantly expressed in human tumors and is active at pHs characterizing the tumor microenvironment, attention turned to exploiting PCFT for delivering novel cytotoxic antifolates for solid tumors. The finding that pemetrexed is an excellent PCFT substrate explains its demonstrated clinical efficacy for mesothelioma and non-small cell lung cancer, and prompted development of more PCFT-selective tumor-targeted 6-substituted pyrrolo[2,3-d]pyrimidine antifolates that derive their cytotoxic effects by targeting de novo purine nucleotide biosynthesis.

  5. Myeloid differentiation primary response protein 88 couples reverse cholesterol transport to inflammation.

    PubMed

    Smoak, Kathleen A; Aloor, Jim J; Madenspacher, Jennifer; Merrick, B Alex; Collins, Jennifer B; Zhu, Xuewei; Cavigiolio, Giorgio; Oda, Michael N; Parks, John S; Fessler, Michael B

    2010-06-01

    Crosstalk exists in mammalian cells between cholesterol trafficking and innate immune signaling. Apolipoprotein A-I (apoA-I), a serum apolipoprotein that induces antiatherogenic efflux of macrophage cholesterol, is widely described as anti-inflammatory because it neutralizes bacterial lipopolysaccharide. Conversely, lipopolysaccharide-induced inflammation is proatherogenic. However, whether innate immunity plays an endogenous, physiological role in host cholesterol homeostasis in the absence of infection is undetermined. We report that apoA-I signals in the macrophage through Toll-like receptor (TLR)2, TLR4, and CD14, utilizing myeloid differentiation primary response protein 88 (MyD88)-dependent and -independent pathways, to activate nuclear factor-kappaB and induce cytokines. MyD88 plays a critical role in reverse cholesterol transport in vitro and in vivo, in part through promoting ATP-binding cassette A1 transporter upregulation. Taken together, this work identifies apoA-I as an endogenous stimulus of innate immunity that couples cholesterol trafficking to inflammation through MyD88 and identifies innate immunity as a physiologic signal in cholesterol homeostasis.

  6. Suppression of Baryon Diffusion and Transport in a Baryon Rich Strongly Coupled Quark-Gluon Plasma.

    PubMed

    Rougemont, Romulo; Noronha, Jorge; Noronha-Hostler, Jacquelyn

    2015-11-13

    Five dimensional black hole solutions that describe the QCD crossover transition seen in (2+1)-flavor lattice QCD calculations at zero and nonzero baryon densities are used to obtain predictions for the baryon susceptibility, baryon conductivity, baryon diffusion constant, and thermal conductivity of the strongly coupled quark-gluon plasma in the range of temperatures 130  MeV≤T≤300  MeV and baryon chemical potentials 0≤μ(B)≤400  MeV. Diffusive transport is predicted to be suppressed in this region of the QCD phase diagram, which is consistent with the existence of a critical end point at larger baryon densities. We also calculate the fourth-order baryon susceptibility at zero baryon chemical potential and find quantitative agreement with recent lattice results. The baryon transport coefficients computed in this Letter can be readily implemented in state-of-the-art hydrodynamic codes used to investigate the dense QGP currently produced at RHIC's low energy beam scan.

  7. Nonequilibrium transport of InAs/GaAs(111)A heterostructures coupled with superconducting Nb electrodes

    NASA Astrophysics Data System (ADS)

    Akazaki, Tatsushi; Yamaguchi, Hiroshi; Takayanagi, Hideaki

    2004-04-01

    We have investigated the nonequilibrium transport of a two-dimensional electron gas (2DEG) in an InAs/GaAs(111)A heterostructure coupled with superconducting Nb electrodes. In the superconductor (S)/normal conductor (N) hybrid system, the transport properties of the N are affected by the superconducting proximity effect. According to the updated theory, this proximity correction to the conductance (PCC) shows the reentrant behaviour to be a function of energy. We observed reentrant behaviour in the voltage and temperature dependences of the conductance of the 2DEG. The conductance peak is observed at Tcmax ~ 6 K and the PCC reaches ~20% of the normal-state conductance and almost disappears at low energies. These values are one order of magnitude higher than those obtained in the previous works. These results are most likely achieved by diminishing the length of the N channel L because the PCC as well as the correlation energy (Thouless energy) is proportional to 1/L2. The measured conductance showed a very good agreement with that of the theory.

  8. Investigating the role of hydromechanical coupling on flow and transport in shallow fractured-rock aquifers

    NASA Astrophysics Data System (ADS)

    Earnest, Evan; Boutt, David

    2014-06-01

    Fractured-rock aquifers display spatially and temporally variable hydraulic conductivity generally attributed to variable fracture intensity and connectivity. Empirical evidence suggests fracture aperture and hydraulic conductivity are sensitive to in situ stress. This study investigates the sensitivity of fractured-rock hydraulic conductivity, groundwater flow paths, and advection-dominated transport to variable shear and normal fracture stiffness magnitudes for a range of deviatoric stress states. Fracture aperture and hydraulic conductivity are solved for analytically using empirical hydromechanical coupling equations; groundwater flow paths and ages are then solved for numerically using groundwater flow and advection-dispersion equations in a traditional Toth basin. Results suggest hydraulic conductivity alteration is dominated by fracture normal closure, resulting in decreasing hydraulic conductivity and increasing groundwater age with depth, and decreased depth of long flow paths with decreasing normal stiffness. Shear dilation has minimal effect on hydraulic conductivity alteration for stress states investigated here. Results are interpreted to suggest that fracture normal stiffness influences hydraulic conductivity of hydraulically active fractures and, thus, affects flow and transport in shallow (<1 km) fractured-rock aquifers. It is suggested that observed depth-dependent hydraulic conductivity trends in fractured-rock aquifers throughout the world may be partly a manifestation of hydromechanical phenomena.

  9. Suppression of Baryon Diffusion and Transport in a Baryon Rich Strongly Coupled Quark-Gluon Plasma.

    PubMed

    Rougemont, Romulo; Noronha, Jorge; Noronha-Hostler, Jacquelyn

    2015-11-13

    Five dimensional black hole solutions that describe the QCD crossover transition seen in (2+1)-flavor lattice QCD calculations at zero and nonzero baryon densities are used to obtain predictions for the baryon susceptibility, baryon conductivity, baryon diffusion constant, and thermal conductivity of the strongly coupled quark-gluon plasma in the range of temperatures 130  MeV≤T≤300  MeV and baryon chemical potentials 0≤μ(B)≤400  MeV. Diffusive transport is predicted to be suppressed in this region of the QCD phase diagram, which is consistent with the existence of a critical end point at larger baryon densities. We also calculate the fourth-order baryon susceptibility at zero baryon chemical potential and find quantitative agreement with recent lattice results. The baryon transport coefficients computed in this Letter can be readily implemented in state-of-the-art hydrodynamic codes used to investigate the dense QGP currently produced at RHIC's low energy beam scan. PMID:26613433

  10. Novel macrocyclic carriers for proton-coupled liquid membrane transport. Final report

    SciTech Connect

    Lamb, J.D.; Izatt, R.M.; Bradshaw, J.S.; Shirts, R.B.

    1996-08-24

    The objective of this research program is to elucidate the chemical principles which are responsible for the cation selectivity and permeability of liquid membranes containing macrocyclic carriers. Several new macrocyclic carriers were synthesized during the last three year period. In addition, new, more convenient synthetic routes were achieved for several nitrogen-containing bicyclic and tricyclic macrocycles. The cation binding properties of these macrocycles were investigated by potentiometric titration, calorimetric titration, solvent extraction and NMR techniques. In addition, hydrophobic macrocycles were incorporated into dual hollow fiber and other membrane systems to investigate their membrane performance, especially in the proton-coupled transport mode. A study of the effect of methoxyalkyl macrocycle substituents on metal ion transport was completed. A new calorimeter was constructed which made it possible to study the thermodynamics of macrocycle-cation binding to very high temperatures. Measurements of thermodynamic data for the interaction of crown ethers with alkali and alkaline earth cations were achieved to 473 K. Molecular modeling work was begun for the first time on this project and fundamental principles were identified and developed for the establishment of working models in the future.

  11. An isogeometric variational multiscale method for large-eddy simulation of coupled multi-ion transport in turbulent flow

    SciTech Connect

    Bauer, Georg; Gamnitzer, Peter; Gravemeier, Volker; Wall, Wolfgang A.

    2013-10-15

    Highlights: •We present a computational method for coupled multi-ion transport in turbulent flow. •The underlying formulation is a variational multiscale finite element method. •It is combined with the isogeometric concept for electrochemical systems. •Coupled multi-ion transport in fully turbulent Taylor–Couette flow is simulated. •This example is an important model problem for rotating cylinder electrodes. -- Abstract: Electrochemical processes, such as electroplating of large items in galvanic baths, are often coupled to turbulent flow. In this study, we propose an isogeometric residual-based variational multiscale finite element method for multi-ion transport in dilute electrolyte solutions under turbulent flow conditions. In other words, this means that the concepts of isogeometric discretization and variational multiscale methods are successfully combined for developing a method capable of simulating the challenging problem of coupled multi-ion transport in turbulent flow. We present a comprehensive three-dimensional computational method taking into account, among others, coupled convection–diffusion-migration equations subject to an electroneutrality constraint in combination with phenomenological electrode-kinetics modeling. The electrochemical subproblem is one-way coupled to turbulent incompressible flow via convection. Ionic mass transfer in turbulent Taylor–Couette flow is investigated, representing an important model problem for rotating-cylinder-electrode configurations. Multi-ion transport as considered here is an example for mass transport at high Schmidt number (Sc=1389). An isogeometric discretization is especially advantageous for the present problem, since (i) curved boundaries can be represented exactly, and (ii) it has been proven to provide very accurate solutions for flow quantities when being applied in combination with residual-based variational multiscale modeling. We demonstrate that the method is robust and provides

  12. Water transport and the evolution of CM parent bodies

    NASA Astrophysics Data System (ADS)

    Coker, R.; Cohen, B.

    2014-07-01

    fluid transport as well as the effects of relevant chemical reactions to investigate whether formation of hydrated minerals can occur in the surface and near-surface environments of carbonaceous type asteroids. These models will elucidate how the conditions within the parent body that cause internal aqueous alteration play themselves out at the asteroid's surface. We are using our models to determine whether the heat budget of 20--100-km bodies is sufficient to bring liquid water to the near-surface and cause sufficient mineral alteration, or whether additional heat input at the surface (i.e., by impacts) is needed to provide a transient liquid-water source for mineral hydration without large-scale liquid-water transport.

  13. The Mars Dust and Water Cycles: Investigating the Influence of Clouds on the Vertical Distribution and Meridional Transport of Dust and Water

    NASA Astrophysics Data System (ADS)

    Kahre, Melinda A.; Haberle, Robert M.; Hollingsworth, Jeffery L.; Brecht, Amanda S.; Urata, Richard A.

    2015-11-01

    The dust and water cycles are critical to the current Martian climate, and they interact with each other through cloud formation. Dust modulates the thermal structure of the atmosphere and thus greatly influences atmospheric circulation. Clouds provide radiative forcing and control the net hemispheric transport of water through the alteration of the vertical distributions of water and dust. Recent advancements in the quality and sophistication of both climate models and observations enable an increased understanding of how the coupling between the dust and water cycles (through cloud formation) impacts the dust and water cycles. We focus here on the effects of clouds on the vertical distributions of dust and water and how those vertical distributions control the net meridional transport of water. We utilize observations of temperature, dust and water ice from the Mars Climate Sounder (MCS) on the Mars Reconnaissance Orbiter (MRO) and the NASA ARC Mars Global Climate Model (MGCM) to show that the magnitude and nature of the hemispheric exchange of water during NH summer is sensitive to the vertical structure of the simulated aphelion cloud belt. Further, we investigate how clouds influence atmospheric temperatures and thus the vertical structure of the cloud belt. Our goal is to isolate and understand the importance of radiative/dynamic feedbacks due to the physical processes involved with cloud formation and evolution on the current climate of Mars.

  14. Integrated TIGER Series of Coupled Electron/Photon Monte Carlo Transport Codes System.

    SciTech Connect

    VALDEZ, GREG D.

    2012-11-30

    Version: 00 Distribution is restricted to US Government Agencies and Their Contractors Only. The Integrated Tiger Series (ITS) is a powerful and user-friendly software package permitting state-of-the-art Monte Carlo solution of linear time-independent coupled electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. The goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects one of the many ITS codes. The ease with which the makefile system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 6, the latest version of ITS, contains (1) improvements to the ITS 5.0 codes, and (2) conversion to Fortran 95. The general user friendliness of the software has been enhanced through memory allocation to reduce the need for users to modify and recompile the code.

  15. Integrated TIGER Series of Coupled Electron/Photon Monte Carlo Transport Codes System.

    2012-11-30

    Version: 00 Distribution is restricted to US Government Agencies and Their Contractors Only. The Integrated Tiger Series (ITS) is a powerful and user-friendly software package permitting state-of-the-art Monte Carlo solution of linear time-independent coupled electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. The goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects onemore » of the many ITS codes. The ease with which the makefile system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 6, the latest version of ITS, contains (1) improvements to the ITS 5.0 codes, and (2) conversion to Fortran 95. The general user friendliness of the software has been enhanced through memory allocation to reduce the need for users to modify and recompile the code.« less

  16. Crystal Structure of a Group I Energy Coupling Factor Vitamin Transporter S Component in Complex with Its Cognate Substrate.

    PubMed

    Josts, Inokentijs; Almeida Hernandez, Yasser; Andreeva, Antonina; Tidow, Henning

    2016-07-21

    Energy coupling factor (ECF) transporters are responsible for the uptake of essential scarce nutrients in prokaryotes. This ATP-binding cassette transporter family comprises two subgroups that share a common architecture forming a tripartite membrane protein complex consisting of a translocation component and ATP hydrolyzing module and a substrate-capture (S) component. Here, we present the crystal structure of YkoE from Bacillus subtilis, the S component of the previously uncharacterized group I ECF transporter YkoEDC. Structural and biochemical analyses revealed the constituent residues of the thiamine-binding pocket as well as an unexpected mode of vitamin recognition. In addition, our experimental and bioinformatics data demonstrate major differences between YkoE and group II ECF transporters and indicate how group I vitamin transporter S components have diverged from other group I and group II ECF transporters. PMID:27447050

  17. Monte Carlo electron-photon transport using GPUs as an accelerator: Results for a water-aluminum-water phantom

    SciTech Connect

    Su, L.; Du, X.; Liu, T.; Xu, X. G.

    2013-07-01

    An electron-photon coupled Monte Carlo code ARCHER - Accelerated Radiation-transport Computations in Heterogeneous Environments - is being developed at Rensselaer Polytechnic Institute as a software test bed for emerging heterogeneous high performance computers that utilize accelerators such as GPUs. In this paper, the preliminary results of code development and testing are presented. The electron transport in media was modeled using the class-II condensed history method. The electron energy considered ranges from a few hundred keV to 30 MeV. Moller scattering and bremsstrahlung processes above a preset energy were explicitly modeled. Energy loss below that threshold was accounted for using the Continuously Slowing Down Approximation (CSDA). Photon transport was dealt with using the delta tracking method. Photoelectric effect, Compton scattering and pair production were modeled. Voxelised geometry was supported. A serial ARHCHER-CPU was first written in C++. The code was then ported to the GPU platform using CUDA C. The hardware involved a desktop PC with an Intel Xeon X5660 CPU and six NVIDIA Tesla M2090 GPUs. ARHCHER was tested for a case of 20 MeV electron beam incident perpendicularly on a water-aluminum-water phantom. The depth and lateral dose profiles were found to agree with results obtained from well tested MC codes. Using six GPU cards, 6x10{sup 6} histories of electrons were simulated within 2 seconds. In comparison, the same case running the EGSnrc and MCNPX codes required 1645 seconds and 9213 seconds, respectively, on a CPU with a single core used. (authors)

  18. Micro and nanoscale electrochemical systems for reagent generation, coupled electrokinetic transport and enhanced detection

    NASA Astrophysics Data System (ADS)

    Contento, Nicholas M.

    Chemical analysis is being performed in devices operated at ever decreasing length scales in order to harness the fundamental benefits of micro and nanoscale phenomena while minimizing operating footprint and sample size. The advantages of moving traditional sample or chemical processing steps (e.g. separation, detection, and reaction) into micro- and nanofluidic devices have been demonstrated, and they arise from the relatively rapid rates of heat and mass transport at small length scales. The use of electrochemical methods in micro/nanoscale systems to control and improve these processes holds great promise. Unfortunately, much is still not understood about the coupling of multiple electrode driven processes in a confined environment nor about the fundamental changes in device performance that occur as geometries approach the nanoscale regime. At the nanoscale a significant fraction of the sample volume is in close contact with the device surface, i.e. most of the sample is contained within electronic or diffusion layers associated with surface charge or surface reactions, respectively. The work presented in this thesis aims to understand some fundamental different behaviors observed in micro/nanofluidic structures, particularly those containing one or more embedded, metallic electrode structures. First, a quantitative method is devised to describe the impact of electric fields on electrochemistry in multi-electrode micro/nanofluidic systems. Next the chemical manipulation of small volumes (≤ 10-13 L) in micro/nanofluidic structures is explored by creating regions of high pH and high dissolved gas (H 2) concentration through the electrolysis of H2O. Massively parallel arrays of nanochannel electrodes, or embedded annular nanoband electrodes (EANEs), are then studied with a focus on achieving enhanced signals due to coupled electrokinetic and electrochemical effects. In EANE devices, electroosmotic flow results from the electric field generated between the

  19. Mechanobiology of low-density lipoprotein transport within an arterial wall--impact of hyperthermia and coupling effects.

    PubMed

    Chung, Stephen; Vafai, Kambiz

    2014-01-01

    The effects of hyperthermia, coupling attributes and property variations on Low-density lipoprotein (LDL) transport within a multi-layered wall while accounting for the fluid structure interaction (FSI) is analyzed in this work. To understand the potential impact of the hyperthermia process, thermo-induced attributes are incorporated, accounting for the plasma flow, mass transfer, as well as the elastic wall structure. The coupling effect of osmotic pressure, Soret and Dufour diffusion is discussed and their influence on LDL transport is examined, demonstrating that only the Soret effect needs to be accounted for. The effect of thermal expansion on changing the behavior of flow, mass transport, and elastic structure is illustrated and analyzed while incorporating the variations in the effective LDL diffusivity and consumption rate, as well as other dominating parameters. It is shown that hyperthermia results in an enhancement in LDL transport by increasing the concentration levels within the arterial wall. PMID:24183548

  20. The Correlated Two-Photon Transport in a One-Dimensional Waveguide Coupling to a Hybrid Atom-Optomechanical System

    NASA Astrophysics Data System (ADS)

    Liu, Jingyi; Zhang, Wenzhao; Li, Xun; Yan, Weibin; Zhou, Ling

    2016-10-01

    We investigate the two-photon transport properties inside one-dimensional waveguide side coupled to an atom-optomechanical system, aiming to control the two-photon transport by using the nonlinearity. By generalizing the scheme of Phys. Rev. A 90, 033832, we show that Kerr nonlinearity induced by the four-level atoms is remarkable and can make the photons antibunching, while the nonlinear interaction of optomechanical coupling participates in both the single photon and the two photon processes so that it can make the two photons exhibiting bunching and antibunching.

  1. Analysis of Porphyra Membrane Transporters Demonstrates Gene Transfer among Photosynthetic Eukaryotes and Numerous Sodium-Coupled Transport Systems1[C][W][OA

    PubMed Central

    Chan, Cheong Xin; Zäuner, Simone; Wheeler, Glen; Grossman, Arthur R.; Prochnik, Simon E.; Blouin, Nicolas A.; Zhuang, Yunyun; Benning, Christoph; Berg, Gry Mine; Yarish, Charles; Eriksen, Renée L.; Klein, Anita S.; Lin, Senjie; Levine, Ira; Brawley, Susan H.; Bhattacharya, Debashish

    2012-01-01

    Membrane transporters play a central role in many cellular processes that rely on the movement of ions and organic molecules between the environment and the cell, and between cellular compartments. Transporters have been well characterized in plants and green algae, but little is known about transporters or their evolutionary histories in the red algae. Here we examined 482 expressed sequence tag contigs that encode putative membrane transporters in the economically important red seaweed Porphyra (Bangiophyceae, Rhodophyta). These contigs are part of a comprehensive transcriptome dataset from Porphyra umbilicalis and Porphyra purpurea. Using phylogenomics, we identified 30 trees that support the expected monophyly of red and green algae/plants (i.e. the Plantae hypothesis) and 19 expressed sequence tag contigs that show evidence of endosymbiotic/horizontal gene transfer involving stramenopiles. The majority (77%) of analyzed contigs encode transporters with unresolved phylogenies, demonstrating the difficulty in resolving the evolutionary history of genes. We observed molecular features of many sodium-coupled transport systems in marine algae, and the potential for coregulation of Porphyra transporter genes that are associated with fatty acid biosynthesis and intracellular lipid trafficking. Although both the tissue-specific and subcellular locations of the encoded proteins require further investigation, our study provides red algal gene candidates associated with transport functions and novel insights into the biology and evolution of these transporters. PMID:22337920

  2. Bioelectrochemical systems-driven directional ion transport enables low-energy water desalination, pollutant removal, and resource recovery.

    PubMed

    Chen, Xi; Liang, Peng; Zhang, Xiaoyuan; Huang, Xia

    2016-09-01

    Bioelectrochemical systems (BESs) are integrated water treatment technologies that generate electricity using organic matter in wastewater. In situ use of bioelectricity can direct the migration of ionic substances in a BES, thereby enabling water desalination, resource recovery, and valuable substance production. Recently, much attention has been placed on the microbial desalination cells in BESs to drive water desalination, and various configurations have optimized electricity generation and desalination performance and also coupled hydrogen production, heavy metal reduction, and other reactions. In addition, directional transport of other types of charged ions can remediate polluted groundwater, recover nutrient, and produce valuable substances. To better promote the practical application, the use of BESs as directional drivers of ionic substances requires further optimization to improve energy use efficiency and treatment efficacy. This article reviews existing researches on BES-driven directional ion transport to treat wastewater and identifies a few key factors involved in efficiency optimization.

  3. MODFLOW-Based Coupled Surface Water Routing and Groundwater-Flow Simulation.

    PubMed

    Hughes, J D; Langevin, C D; White, J T

    2015-01-01

    In this paper, we present a flexible approach for simulating one- and two-dimensional routing of surface water using a numerical surface water routing (SWR) code implicitly coupled to the groundwater-flow process in MODFLOW. Surface water routing in SWR can be simulated using a diffusive-wave approximation of the Saint-Venant equations and/or a simplified level-pool approach. SWR can account for surface water flow controlled by backwater conditions caused by small water-surface gradients or surface water control structures. A number of typical surface water control structures, such as culverts, weirs, and gates, can be represented, and it is possible to implement operational rules to manage surface water stages and streamflow. The nonlinear system of surface water flow equations formulated in SWR is solved by using Newton methods and direct or iterative solvers. SWR was tested by simulating the (1) Lal axisymmetric overland flow, (2) V-catchment, and (3) modified Pinder-Sauer problems. Simulated results for these problems compare well with other published results and indicate that SWR provides accurate results for surface water-only and coupled surface water/groundwater problems. Results for an application of SWR and MODFLOW to the Snapper Creek area of Miami-Dade County, Florida, USA are also presented and demonstrate the value of coupled surface water and groundwater simulation in managed, low-relief coastal settings.

  4. MODFLOW-based coupled surface water routing and groundwater-flow simulation

    USGS Publications Warehouse

    Hughes, Joseph D.; Langevin, Christian D.; White, Jeremy T.

    2015-01-01

    In this paper, we present a flexible approach for simulating one- and two-dimensional routing of surface water using a numerical surface water routing (SWR) code implicitly coupled to the groundwater-flow process in MODFLOW. Surface water routing in SWR can be simulated using a diffusive-wave approximation of the Saint-Venant equations and/or a simplified level-pool approach. SWR can account for surface water flow controlled by backwater conditions caused by small water-surface gradients or surface water control structures. A number of typical surface water control structures, such as culverts, weirs, and gates, can be represented, and it is possible to implement operational rules to manage surface water stages and streamflow. The nonlinear system of surface water flow equations formulated in SWR is solved by using Newton methods and direct or iterative solvers. SWR was tested by simulating the (1) Lal axisymmetric overland flow, (2) V-catchment, and (3) modified Pinder-Sauer problems. Simulated results for these problems compare well with other published results and indicate that SWR provides accurate results for surface water-only and coupled surface water/groundwater problems. Results for an application of SWR and MODFLOW to the Snapper Creek area of Miami-Dade County, Florida, USA are also presented and demonstrate the value of coupled surface water and groundwater simulation in managed, low-relief coastal settings.

  5. Coupling Mars' Dust and Water Cycles: Effects on Dust Lifting Vigor, Spatial Extent and Seasonality

    NASA Technical Reports Server (NTRS)

    Kahre, M. A.; Hollingsworth, J. L.; Haberle, R. M.; Montmessin, F.

    2012-01-01

    The dust cycle is an important component of Mars' current climate system. Airborne dust affects the radiative balance of the atmosphere, thus greatly influencing the thermal and dynamical state of the atmosphere. Dust raising events on Mars occur at spatial scales ranging from meters to planet-wide. Although the occurrence and season of large regional and global dust storms are highly variable from one year to the next, there are many features of the dust cycle that occur year after year. Generally, a low-level dust haze is maintained during northern spring and summer, while elevated levels of atmospheric dust occur during northern autumn and winter. During years without global-scale dust storms, two peaks in total dust loading were observed by MGS/TES: one peak occurred before northern winter solstice at Ls 200-240, and one peak occurred after northern winter solstice at L(sub s) 305-340. These maxima in dust loading are thought to be associated with transient eddy activity in the northern hemisphere, which has been observed to maximize pre- and post-solstice. Interactive dust cycle studies with Mars General Circulation Models (MGCMs) have included the lifting, transport, and sedimentation of radiatively active dust. Although the predicted global dust loadings from these simulations capture some aspects of the observed dust cycle, there are marked differences between the simulated and observed dust cycles. Most notably, the maximum dust loading is robustly predicted by models to occur near northern winter solstice and is due to dust lifting associated with down slope flows on the flanks of the Hellas basin. Thus far, models have had difficulty simulating the observed pre- and post- solstice peaks in dust loading. Interactive dust cycle studies typically have not included the formation of water ice clouds or their radiative effects. Water ice clouds can influence the dust cycle by scavenging dust from atmosphere and by interacting with solar and infrared radiation

  6. COUPLING

    DOEpatents

    Frisch, E.; Johnson, C.G.

    1962-05-15

    A detachable coupling arrangement is described which provides for varying the length of the handle of a tool used in relatively narrow channels. The arrangement consists of mating the key and keyhole formations in the cooperating handle sections. (AEC)

  7. Experimental Study of Water Transport through Hydrophilic Nanochannels

    NASA Astrophysics Data System (ADS)

    Alibakhshi, Mohammad Amin; Xie, Quan; Li, Yinxiao; Duan, Chuanhua

    2015-11-01

    In this paper, we investigate one of the fundamental aspects of Nanofluidics, which is the experimental study of water transport through nanoscale hydrophilic conduits. A new method based on spontaneous filling and a novel hybrid nanochannel design is developed to measure the pure mass flow resistance of single nanofluidic channels/tubes. This method does not require any pressure and flow sensors and also does not rely on any theoretical estimations, holding the potential to be standards for nanofluidic flow characterization. We have used this method to measure the pure mass flow resistance of single 2-D hydrophilic silica nanochannels with heights down to 7 nm. Our experimental results quantify the increased mass flow resistance as a function of nanochannel height, showing a 45% increase for a 7nm channel compared with classical hydrodynamics, and suggest that the increased resistance is possibly due to formation of a 7-angstrom-thick stagnant hydration layer on the hydrophilic surfaces. It has been further shown that this method can reliably measure a wide range of pure mass flow resistances of nanoscale conduits, and thus is promising for advancing studies of liquid transport in hydrophobic graphene nanochannels, CNTs, as well as nanoporous media. The work is supported by the American Chemical Society Petroleum Research Fund (ACS PRF # 54118-DNI7) and the Faculty Startup Fund (Boston University, USA).

  8. Dynamic simulation of multicomponent reaction transport in water distribution systems.

    PubMed

    Munavalli, G R; Mohan Kumar, M S M S

    2004-04-01

    Given the presence of nutrients, regrowth of bacteria within a distribution system is possible. The bacterial growth phenomena, which can be studied by developing a multicomponent (substrate, biomass and disinfectant) reaction transport model, is governed by its relationship with the substrate (organic carbon) and disinfectant (chlorine). The multicomponent reaction transport model developed in the present study utilizes the simplified expressions for the basic processes (in bulk flow and at pipe wall) such as bacterial growth and decay, attachment to and detachment from the surface, substrate utilization and disinfectant action involved in the model. The usefulness of the model is further enhanced by the incorporation of an expression for bulk reaction parameter relating it with the organic carbon. The model is validated and applied to study the sensitive behavior of the components using a hypothetical network. The developed model is able to simulate the biodegradable organic carbon threshold in accordance with the values reported in the literature. The spread of contaminant intruded into the system at any location can also be simulated by the model. The multicomponent model developed is useful for water supply authorities in identifying the locations with high substrate concentrations, bacterial growth and lower chlorine residuals. PMID:15087178

  9. How Does Leaf Anatomy Influence Water Transport outside the Xylem?

    PubMed

    Buckley, Thomas N; John, Grace P; Scoffoni, Christine; Sack, Lawren

    2015-08-01

    Leaves are arguably the most complex and important physicobiological systems in the ecosphere. Yet, water transport outside the leaf xylem remains poorly understood, despite its impacts on stomatal function and photosynthesis. We applied anatomical measurements from 14 diverse species to a novel model of water flow in an areole (the smallest region bounded by minor veins) to predict the impact of anatomical variation across species on outside-xylem hydraulic conductance (Kox). Several predictions verified previous correlational studies: (1) vein length per unit area is the strongest anatomical determinant of Kox, due to effects on hydraulic pathlength and bundle sheath (BS) surface area; (2) palisade mesophyll remains well hydrated in hypostomatous species, which may benefit photosynthesis, (3) BS extensions enhance Kox; and (4) the upper and lower epidermis are hydraulically sequestered from one another despite their proximity. Our findings also provided novel insights: (5) the BS contributes a minority of outside-xylem resistance; (6) vapor transport contributes up to two-thirds of Kox; (7) Kox is strongly enhanced by the proximity of veins to lower epidermis; and (8) Kox is strongly influenced by spongy mesophyll anatomy, decreasing with protoplast size and increasing with airspace fraction and cell wall thickness. Correlations between anatomy and Kox across species sometimes diverged from predicted causal effects, demonstrating the need for integrative models to resolve causation. For example, (9) Kox was enhanced far more in heterobaric species than predicted by their having BS extensions. Our approach provides detailed insights into the role of anatomical variation in leaf function. PMID:26084922

  10. DYNAMICS OF WATER TRANSPORT AND STORAGE IN CONIFERS STUDIED WITH DEUTERIUM AND HEAT TRACING TECHNIQUES

    EPA Science Inventory

    The volume and complexity of their vascular systems make the dynamics of long-distance water transport